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=60732
bylaska@archive.emsl.pnl.gov:chemdb2/51/5/nwchemarrows-2021-4-12-12-28-117215.out-920313-2021-4-12-20:37:1
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2021-4-12-12-28-117215.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 117215 ########################
#
# NWChemJobId: 602745885504454c914d0ebb
#
# NWChem Input Generation (tnt_submit5) - The current time is Fri Feb 12 19:20:34 2021
# - adding tag osmiles:O=N(=O)[C]1C=CC(=O)[C]([C]1)N(=O)=O:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 117215
# - mformula = C6H2N2O5
# - name = O=N(=O)C1=[C][C](C(=O)C=C1)N(=O)=O
# - smiles = O=N(=O)[C]1C=CC(=O)[C]([C]1)N(=O)=O
# - csmiles = O=N(=O)[C]1C=CC(=O)[C]([C]1)N(=O)=O
# - InChI = InChI=1S/C6H2N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-2H
# - InChIKey = QRYCODVOULARHE-UHFFFAOYSA-N
# - pubchem_cid = 0
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe0
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe0
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
# O O
#
#
#
# | | | |
# | | | |
# | | | |
# | | | |
#
#
# N __.. N
# _ __ _/ \_ _ __
# _/ _ \_ __/ \__ _/ __ \_
# __/ _/ \_ _/ \__ _/ \_ \_
# __/ \_ _/ \_ _/ \_
# O \./ \_._/ O
# | |
# | |
# | |
# | |
# | |
# | |
# | |
# | |
# _|_ _ _
# _/ _ \_ __/ _/ \_
# __/ _/ \__ __/ _/ \_
# __/ __/ \__ __/ __/ \_
# __/ \_ _/ \__
# O \__/ H
# |
# |
# |
# |
# |
# |
# |
#
#
# H
#
#
#
#
#
title "swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1"
#machinejob:Shirky
#vtag= osmiles:O=N(=O)[C]1C=CC(=O)[C]([C]1)N(=O)=O:osmiles
echo
start dft-pbe0-117215
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
O -1.375972 1.605540 -2.383291
N -0.874208 2.141470 -1.406749
O -0.693449 3.341575 -1.251363
C -0.463185 1.261789 -0.311440
C 0.415774 1.761388 0.748740
C 1.361580 0.931497 1.221459
H 2.140990 1.273432 1.886454
C 1.498150 -0.494189 0.777440
O 2.424537 -1.191440 1.077254
C 0.230081 -1.022365 0.056672
C -0.516159 -0.055212 -0.408705
N -0.304267 -2.347716 0.430431
O 0.205508 -2.916864 1.378361
O -1.224687 -2.759138 -0.259353
H 0.381063 2.812406 0.998042
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 pbe0
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.576000 2.126000 1.576000 1.635000 1.635000 1.635000 1.172000 2.096000 1.576000 1.635000 1.635000 2.126000 1.576000 1.576000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-pbe0-117215.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
46
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-pbe0-117215.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 lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 117215 ########################
================================================================================
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 = arrow1
program = /home/bylaska/bin/nwchem
date = Mon Apr 12 12:28:05 2021
compiled = Thu_Oct_18_13:22:46_2018
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = N/A
ga revision = 5.6.5
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2021-4-12-12-28-117215.nw
prefix = dft-pbe0-117215.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-pbe0-117215.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/RUNARROWS0
0 scratch = /home/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 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 -1.42072928 1.58839926 -2.35120546
2 N 7.0000 -0.91896528 2.12432926 -1.37466346
3 O 8.0000 -0.73820628 3.32443426 -1.21927746
4 C 6.0000 -0.50794228 1.24464826 -0.27935446
5 C 6.0000 0.37101672 1.74424726 0.78082554
6 C 6.0000 1.31682272 0.91435626 1.25354454
7 H 1.0000 2.09623272 1.25629126 1.91853954
8 C 6.0000 1.45339272 -0.51132974 0.80952554
9 O 8.0000 2.37977972 -1.20858074 1.10933954
10 C 6.0000 0.18532372 -1.03950574 0.08875754
11 C 6.0000 -0.56091628 -0.07235274 -0.37661946
12 N 7.0000 -0.34902428 -2.36485674 0.46251654
13 O 8.0000 0.16075072 -2.93400474 1.41044654
14 O 8.0000 -1.26944428 -2.77627874 -0.22726746
15 H 1.0000 0.33630572 2.79526526 1.03012754
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 745.9559183265
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 1.22173
2 Stretch 2 3 1.22355
3 Stretch 2 4 1.46372
4 Stretch 4 5 1.46497
5 Stretch 4 11 1.32165
6 Stretch 5 6 1.34415
7 Stretch 5 15 1.08074
8 Stretch 6 7 1.08010
9 Stretch 6 8 1.49946
10 Stretch 8 9 1.19760
11 Stretch 8 10 1.55128
12 Stretch 10 11 1.30722
13 Stretch 10 12 1.47708
14 Stretch 12 13 1.21753
15 Stretch 12 14 1.22157
16 Bend 1 2 3 126.33062
17 Bend 1 2 4 116.73229
18 Bend 2 4 5 120.33540
19 Bend 2 4 11 122.17789
20 Bend 3 2 4 116.93362
21 Bend 4 5 6 117.78350
22 Bend 4 5 15 118.64091
23 Bend 4 11 10 133.48538
24 Bend 5 4 11 114.65394
25 Bend 5 6 7 121.92619
26 Bend 5 6 8 123.16008
27 Bend 6 5 15 122.81345
28 Bend 6 8 9 123.35903
29 Bend 6 8 10 112.75919
30 Bend 7 6 8 114.68261
31 Bend 8 10 11 112.34266
32 Bend 8 10 12 118.92383
33 Bend 9 8 10 123.39476
34 Bend 10 12 13 117.70913
35 Bend 10 12 14 115.58762
36 Bend 11 10 12 123.19025
37 Bend 13 12 14 126.70321
38 Torsion 1 2 4 5 165.79675
39 Torsion 1 2 4 11 5.87708
40 Torsion 2 4 5 6 -141.35604
41 Torsion 2 4 5 15 28.93059
42 Torsion 2 4 11 10 145.29621
43 Torsion 3 2 4 5 -14.83763
44 Torsion 3 2 4 11 -174.75730
45 Torsion 4 5 6 7 170.21869
46 Torsion 4 5 6 8 -3.96175
47 Torsion 4 11 10 8 -5.63187
48 Torsion 4 11 10 12 147.70896
49 Torsion 5 4 11 10 -15.67457
50 Torsion 5 6 8 9 171.22148
51 Torsion 5 6 8 10 -16.55135
52 Torsion 6 5 4 11 19.99632
53 Torsion 6 8 10 11 20.84462
54 Torsion 6 8 10 12 -133.75162
55 Torsion 7 6 5 15 0.36646
56 Torsion 7 6 8 9 -3.34383
57 Torsion 7 6 8 10 168.88334
58 Torsion 8 6 5 15 -173.81397
59 Torsion 8 10 12 13 6.61501
60 Torsion 8 10 12 14 -173.31841
61 Torsion 9 8 10 11 -166.93143
62 Torsion 9 8 10 12 38.47233
63 Torsion 11 4 5 15 -169.71704
64 Torsion 11 10 12 13 -145.08155
65 Torsion 11 10 12 14 34.98503
XYZ format geometry
-------------------
15
geometry
O -1.42072928 1.58839926 -2.35120546
N -0.91896528 2.12432926 -1.37466346
O -0.73820628 3.32443426 -1.21927746
C -0.50794228 1.24464826 -0.27935446
C 0.37101672 1.74424726 0.78082554
C 1.31682272 0.91435626 1.25354454
H 2.09623272 1.25629126 1.91853954
C 1.45339272 -0.51132974 0.80952554
O 2.37977972 -1.20858074 1.10933954
C 0.18532372 -1.03950574 0.08875754
C -0.56091628 -0.07235274 -0.37661946
N -0.34902428 -2.36485674 0.46251654
O 0.16075072 -2.93400474 1.41044654
O -1.26944428 -2.77627874 -0.22726746
H 0.33630572 2.79526526 1.03012754
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 O | 2.30873 | 1.22173
3 O | 2 N | 2.31217 | 1.22355
4 C | 2 N | 2.76603 | 1.46372
5 C | 4 C | 2.76840 | 1.46497
6 C | 5 C | 2.54007 | 1.34415
7 H | 6 C | 2.04109 | 1.08010
8 C | 6 C | 2.83357 | 1.49946
9 O | 8 C | 2.26313 | 1.19760
10 C | 8 C | 2.93150 | 1.55128
11 C | 4 C | 2.49756 | 1.32165
11 C | 10 C | 2.47030 | 1.30722
12 N | 10 C | 2.79129 | 1.47708
13 O | 12 N | 2.30079 | 1.21753
14 O | 12 N | 2.30844 | 1.22157
15 H | 5 C | 2.04230 | 1.08074
------------------------------------------------------------------------------
number of included internuclear distances: 15
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 O | 2 N | 3 O | 126.33
1 O | 2 N | 4 C | 116.73
3 O | 2 N | 4 C | 116.93
2 N | 4 C | 5 C | 120.34
2 N | 4 C | 11 C | 122.18
5 C | 4 C | 11 C | 114.65
4 C | 5 C | 6 C | 117.78
4 C | 5 C | 15 H | 118.64
6 C | 5 C | 15 H | 122.81
5 C | 6 C | 7 H | 121.93
5 C | 6 C | 8 C | 123.16
7 H | 6 C | 8 C | 114.68
6 C | 8 C | 9 O | 123.36
6 C | 8 C | 10 C | 112.76
9 O | 8 C | 10 C | 123.39
8 C | 10 C | 11 C | 112.34
8 C | 10 C | 12 N | 118.92
11 C | 10 C | 12 N | 123.19
4 C | 11 C | 10 C | 133.49
10 C | 12 N | 13 O | 117.71
10 C | 12 N | 14 O | 115.59
13 O | 12 N | 14 O | 126.70
------------------------------------------------------------------------------
number of included internuclear angles: 22
==============================================================================
library name resolved from: .nwchemrc
library file name is:
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
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
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 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
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 -1.42072928 1.58839926 -2.35120546
2 N 7.0000 -0.91896528 2.12432926 -1.37466346
3 O 8.0000 -0.73820628 3.32443426 -1.21927746
4 C 6.0000 -0.50794228 1.24464826 -0.27935446
5 C 6.0000 0.37101672 1.74424726 0.78082554
6 C 6.0000 1.31682272 0.91435626 1.25354454
7 H 1.0000 2.09623272 1.25629126 1.91853954
8 C 6.0000 1.45339272 -0.51132974 0.80952554
9 O 8.0000 2.37977972 -1.20858074 1.10933954
10 C 6.0000 0.18532372 -1.03950574 0.08875754
11 C 6.0000 -0.56091628 -0.07235274 -0.37661946
12 N 7.0000 -0.34902428 -2.36485674 0.46251654
13 O 8.0000 0.16075072 -2.93400474 1.41044654
14 O 8.0000 -1.26944428 -2.77627874 -0.22726746
15 H 1.0000 0.33630572 2.79526526 1.03012754
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 745.9559183265
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 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 : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40353E-06
Largest S eigenvalue : 5.47172E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.40D-06 1.66D-06 5.47D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -709.51920818
Non-variational initial energy
------------------------------
Total energy = -716.236064
1-e energy = -2452.654612
2-e energy = 990.462629
HOMO = -0.253468
LUMO = -0.160694
Time after variat. SCF: 29.3
Time prior to 1st pass: 29.3
Grid integrated density: 91.997944395630
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250246
Stack Space remaining (MW): 62.26 62256748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -713.7513188396 -1.46D+03 1.45D+02 6.67D+00 60.7
d= 0,ls=0.5,diis 2 -707.3943713668 6.36D+00 8.65D+00 5.02D+01 95.7
d= 0,ls=0.5,diis 3 -710.0811762152 -2.69D+00 1.41D+00 2.46D+01 132.7
d= 0,ls=0.5,diis 4 -710.8847745708 -8.04D-01 4.78D-01 1.76D+01 169.6
d= 0,ls=0.5,diis 5 -711.1475459668 -2.63D-01 7.89D-01 1.53D+01 205.2
d= 0,ls=0.5,diis 6 -711.2730029589 -1.25D-01 1.73D-02 1.41D+01 239.9
d= 0,ls=0.5,diis 7 -711.3385055517 -6.55D-02 2.05D+00 1.35D+01 277.4
d= 0,ls=0.5,diis 8 -711.3989202806 -6.04D-02 6.49D-01 1.32D+01 312.9
Resetting Diis
d= 0,ls=0.5,diis 9 -711.3978865442 1.03D-03 5.09D-01 1.33D+01 347.8
d= 0,ls=0.5,diis 10 -711.3680973662 2.98D-02 1.55D+02 1.36D+01 383.2
d= 0,ls=0.5,diis 11 -714.1281842754 -2.76D+00 5.91D-03 4.62D+00 415.0
d= 0,ls=0.5,diis 12 -714.5422143276 -4.14D-01 2.08D-03 2.30D-01 447.2
d= 0,ls=0.5,diis 13 -714.5626378981 -2.04D-02 6.75D-04 4.60D-02 479.0
d= 0,ls=0.5,diis 14 -714.5682125568 -5.57D-03 3.75D-04 1.04D-02 510.8
d= 0,ls=0.5,diis 15 -714.5700408344 -1.83D-03 2.39D-04 1.95D-03 542.7
d= 0,ls=0.5,diis 16 -714.5707490503 -7.08D-04 1.41D-04 8.10D-04 574.8
d= 0,ls=0.5,diis 17 -714.5711365790 -3.88D-04 9.14D-05 3.48D-04 606.6
d= 0,ls=0.5,diis 18 -714.5713735753 -2.37D-04 6.27D-05 2.19D-04 638.5
d= 0,ls=0.5,diis 19 -714.5715255942 -1.52D-04 5.00D-05 1.26D-04 669.0
d= 0,ls=0.5,diis 20 -714.5716248386 -9.92D-05 3.96D-05 8.59D-05 700.9
d= 0,ls=0.5,diis 21 -714.5716904913 -6.57D-05 3.15D-05 5.19D-05 732.8
d= 0,ls=0.5,diis 22 -714.5717335422 -4.31D-05 2.60D-05 3.32D-05 764.5
d= 0,ls=0.5,diis 23 -714.5717620670 -2.85D-05 2.05D-05 2.24D-05 796.3
d= 0,ls=0.5,diis 24 -714.5717806137 -1.85D-05 1.69D-05 1.52D-05 828.2
d= 0,ls=0.5,diis 25 -714.5717928413 -1.22D-05 1.34D-05 1.11D-05 860.0
d= 0,ls=0.5,diis 26 -714.5718008794 -8.04D-06 1.11D-05 7.56D-06 891.8
d= 0,ls=0.5,diis 27 -714.5718062486 -5.37D-06 8.70D-06 5.81D-06 923.7
d= 0,ls=0.5,diis 28 -714.5718098229 -3.57D-06 7.30D-06 3.41D-06 955.5
d= 0,ls=0.5,diis 29 -714.5718120853 -2.26D-06 5.82D-06 2.92D-06 987.3
d= 0,ls=0.5,diis 30 -714.5718135903 -1.51D-06 4.68D-06 2.40D-06 1019.2
d= 0,ls=0.5,diis 31 -714.5718146058 -1.02D-06 3.78D-06 1.76D-06 1050.9
d= 0,ls=0.5,diis 32 -714.5718152935 -6.88D-07 3.07D-06 1.20D-06 1082.6
Total DFT energy = -714.571815746459
One electron energy = -2454.281463466208
Coulomb energy = 1082.761687642398
Exchange-Corr. energy = -89.007958249150
Nuclear repulsion energy = 745.955918326501
Numeric. integr. density = 92.000004295682
Total iterative time = 1078.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.928564D+01
MO Center= -7.4D-01, 3.3D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552768 3 O s 60 0.464481 3 O s
72 -0.049322 3 O s 68 0.037526 3 O s
43 0.036059 2 N s 101 -0.034282 4 C s
159 0.030688 6 C s
Vector 2 Occ=2.000000D+00 E=-1.928387D+01
MO Center= -1.4D+00, 1.6D+00, -2.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552760 1 O s 2 0.464520 1 O s
14 -0.041211 1 O s 10 0.036139 1 O s
43 0.031741 2 N s
Vector 3 Occ=2.000000D+00 E=-1.927959D+01
MO Center= 2.4D+00, -1.2D+00, 1.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552740 9 O s 215 0.464549 9 O s
223 0.037394 9 O s
Vector 4 Occ=2.000000D+00 E=-1.927940D+01
MO Center= 1.6D-01, -2.9D+00, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552756 13 O s 331 0.464493 13 O s
343 -0.047210 13 O s 339 0.037045 13 O s
314 0.035393 12 N s
Vector 5 Occ=2.000000D+00 E=-1.927696D+01
MO Center= -1.3D+00, -2.8D+00, -2.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552760 14 O s 360 0.464529 14 O s
372 -0.041330 14 O s 368 0.035467 14 O s
314 0.026207 12 N s
Vector 6 Occ=2.000000D+00 E=-1.467123D+01
MO Center= -9.2D-01, 2.1D+00, -1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559298 2 N s 31 0.459309 2 N s
39 0.042814 2 N s
Vector 7 Occ=2.000000D+00 E=-1.466739D+01
MO Center= -3.5D-01, -2.4D+00, 4.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.559302 12 N s 302 0.459310 12 N s
310 0.042460 12 N s
Vector 8 Occ=2.000000D+00 E=-1.039742D+01
MO Center= 1.5D+00, -5.1D-01, 8.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565150 8 C s 186 0.455206 8 C s
194 0.054803 8 C s
Vector 9 Occ=2.000000D+00 E=-1.036199D+01
MO Center= -5.1D-01, 1.2D+00, -2.8D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564908 4 C s 89 0.454551 4 C s
97 0.062781 4 C s 93 0.030641 4 C s
Vector 10 Occ=2.000000D+00 E=-1.035661D+01
MO Center= 1.8D-01, -1.0D+00, 8.8D-02, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.564531 10 C s 244 0.454363 10 C s
252 0.053889 10 C s 248 0.030362 10 C s
272 0.026070 11 C s
Vector 11 Occ=2.000000D+00 E=-1.034422D+01
MO Center= -5.6D-01, -7.3D-02, -3.8D-01, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.564174 11 C s 273 0.454167 11 C s
281 0.053096 11 C s 277 0.035306 11 C s
159 -0.028997 6 C s 243 -0.026314 10 C s
Vector 12 Occ=2.000000D+00 E=-1.032397D+01
MO Center= 3.7D-01, 1.7D+00, 7.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564814 5 C s 118 0.454739 5 C s
126 0.045815 5 C s 122 0.030815 5 C s
198 0.025738 8 C s
Vector 13 Occ=2.000000D+00 E=-1.030991D+01
MO Center= 1.3D+00, 9.2D-01, 1.3D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564800 6 C s 147 0.454790 6 C s
155 0.048596 6 C s 159 -0.035973 6 C s
101 0.028522 4 C s 151 0.028271 6 C s
Vector 14 Occ=2.000000D+00 E=-1.308599D+00
MO Center= -9.9D-01, 2.3D+00, -1.6D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.401349 2 N s 64 0.265169 3 O s
6 0.263432 1 O s 10 0.145644 1 O s
68 0.145873 3 O s 31 -0.140278 2 N s
39 0.123153 2 N s 30 -0.092930 2 N s
60 -0.090736 3 O s 2 -0.090169 1 O s
Vector 15 Occ=2.000000D+00 E=-1.303906D+00
MO Center= -4.3D-01, -2.6D+00, 5.3D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.403053 12 N s 335 0.269427 13 O s
364 0.260775 14 O s 339 0.144710 13 O s
368 0.141976 14 O s 302 -0.140386 12 N s
310 0.121618 12 N s 301 -0.093010 12 N s
331 -0.091962 13 O s 360 -0.089118 14 O s
Vector 16 Occ=2.000000D+00 E=-1.155702D+00
MO Center= 2.0D+00, -1.0D+00, 1.0D+00, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.476329 9 O s 223 0.301621 9 O s
190 0.222402 8 C s 215 -0.162015 9 O s
214 -0.105121 9 O s 186 -0.097508 8 C s
194 0.089469 8 C s 220 -0.089359 9 O px
191 0.078290 8 C px 187 0.068114 8 C px
Vector 17 Occ=2.000000D+00 E=-1.133005D+00
MO Center= -1.0D+00, 2.3D+00, -1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.356562 1 O s 64 -0.356916 3 O s
68 -0.242243 3 O s 10 0.240074 1 O s
37 -0.171022 2 N py 2 -0.120684 1 O s
60 0.120917 3 O s 33 -0.117121 2 N py
38 -0.111481 2 N pz 66 0.085477 3 O py
Vector 18 Occ=2.000000D+00 E=-1.127921D+00
MO Center= -4.4D-01, -2.6D+00, 5.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.355123 13 O s 364 -0.355480 14 O s
339 0.231705 13 O s 368 -0.229685 14 O s
309 0.161740 12 N pz 307 0.139944 12 N px
331 -0.119859 13 O s 360 0.119934 14 O s
305 0.111077 12 N pz 303 0.096137 12 N px
Vector 19 Occ=2.000000D+00 E=-9.816276D-01
MO Center= -3.3D-02, 4.8D-01, 4.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.277228 4 C s 277 0.264406 11 C s
248 0.206804 10 C s 122 0.191495 5 C s
151 0.126879 6 C s 89 -0.100066 4 C s
273 -0.096924 11 C s 190 0.089995 8 C s
223 -0.084611 9 O s 219 -0.080916 9 O s
Vector 20 Occ=2.000000D+00 E=-8.973914D-01
MO Center= -1.4D-01, -2.8D-01, 3.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.321863 10 C s 93 -0.204935 4 C s
122 -0.158530 5 C s 308 0.130773 12 N py
364 -0.118987 14 O s 244 -0.115185 10 C s
306 0.114816 12 N s 314 -0.111011 12 N s
335 -0.106995 13 O s 277 0.097548 11 C s
Vector 21 Occ=2.000000D+00 E=-8.625178D-01
MO Center= 4.0D-01, 1.1D+00, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.319114 6 C s 122 0.216943 5 C s
93 -0.171660 4 C s 277 -0.138641 11 C s
35 -0.126844 2 N s 190 0.121543 8 C s
6 0.116980 1 O s 147 -0.117095 6 C s
155 0.111659 6 C s 43 0.103576 2 N s
Vector 22 Occ=2.000000D+00 E=-7.866602D-01
MO Center= -3.1D-01, -3.5D-01, -4.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.251948 11 C s 306 -0.220858 12 N s
35 -0.156319 2 N s 335 0.156099 13 O s
250 0.152103 10 C py 364 0.141915 14 O s
308 -0.140965 12 N py 339 0.136565 13 O s
95 -0.133592 4 C py 314 0.126473 12 N s
Vector 23 Occ=2.000000D+00 E=-7.432903D-01
MO Center= 3.9D-01, 7.0D-01, 2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.263218 8 C s 122 -0.231029 5 C s
35 0.195511 2 N s 219 -0.146756 9 O s
151 0.138570 6 C s 6 -0.136338 1 O s
223 -0.125951 9 O s 10 -0.117185 1 O s
64 -0.114773 3 O s 126 -0.113480 5 C s
Vector 24 Occ=2.000000D+00 E=-6.739308D-01
MO Center= 1.8D-01, 2.7D-02, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.201408 12 N s 248 -0.181450 10 C s
122 -0.171019 5 C s 151 0.171392 6 C s
364 -0.146516 14 O s 256 0.139478 10 C s
368 -0.139154 14 O s 95 -0.134793 4 C py
335 -0.130722 13 O s 339 -0.126400 13 O s
Vector 25 Occ=2.000000D+00 E=-6.605217D-01
MO Center= 3.5D-01, 1.3D-01, 2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.243772 8 C s 277 -0.171932 11 C s
93 0.162390 4 C s 35 -0.153583 2 N s
249 0.145619 10 C px 223 -0.129618 9 O s
151 -0.128610 6 C s 279 0.128431 11 C py
219 -0.126298 9 O s 6 0.120923 1 O s
Vector 26 Occ=2.000000D+00 E=-6.243968D-01
MO Center= -7.0D-01, 1.2D+00, -8.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.211905 3 O s 64 0.196533 3 O s
6 0.186753 1 O s 10 0.183490 1 O s
35 -0.181845 2 N s 38 0.145984 2 N pz
66 0.134732 3 O py 8 -0.129878 1 O py
339 0.129521 13 O s 335 0.128254 13 O s
Vector 27 Occ=2.000000D+00 E=-6.102413D-01
MO Center= -5.3D-01, -1.2D+00, -5.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.198817 14 O s 364 0.192602 14 O s
308 0.139056 12 N py 339 0.139502 13 O s
306 -0.138091 12 N s 367 -0.138087 14 O pz
335 0.131910 13 O s 307 0.127563 12 N px
336 0.123530 13 O px 101 0.119469 4 C s
Vector 28 Occ=2.000000D+00 E=-5.994355D-01
MO Center= -7.5D-01, 1.3D+00, -1.0D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.265075 2 N px 32 0.167658 2 N px
40 0.165601 2 N px 7 0.147931 1 O px
65 0.145468 3 O px 198 0.135619 8 C s
38 -0.123455 2 N pz 287 0.121574 11 C py
11 0.106417 1 O px 69 0.105367 3 O px
Vector 29 Occ=2.000000D+00 E=-5.949643D-01
MO Center= -2.9D-01, -6.7D-01, 6.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.391946 6 C s 101 -0.270743 4 C s
308 -0.183057 12 N py 252 0.155564 10 C s
256 -0.151927 10 C s 36 -0.147080 2 N px
103 -0.144059 4 C py 307 0.125513 12 N px
338 -0.123925 13 O pz 304 -0.115390 12 N py
Vector 30 Occ=2.000000D+00 E=-5.819159D-01
MO Center= -2.7D-01, -1.2D-01, -1.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.216836 8 C s 309 -0.186333 12 N pz
68 -0.154709 3 O s 10 0.140823 1 O s
37 0.138461 2 N py 130 -0.136740 5 C s
64 -0.132414 3 O s 66 -0.130700 3 O py
339 0.125214 13 O s 6 0.121093 1 O s
Vector 31 Occ=2.000000D+00 E=-5.659575D-01
MO Center= -5.8D-01, -6.3D-01, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.276659 6 C s 101 -0.193800 4 C s
339 0.193127 13 O s 368 -0.184001 14 O s
10 -0.166903 1 O s 335 0.164535 13 O s
364 -0.154419 14 O s 309 -0.149725 12 N pz
68 0.145867 3 O s 66 0.136347 3 O py
Vector 32 Occ=2.000000D+00 E=-5.530846D-01
MO Center= 6.7D-01, 3.5D-02, 5.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.152863 5 C py 221 0.150680 9 O py
219 -0.141563 9 O s 223 -0.136715 9 O s
159 -0.129594 6 C s 389 0.122011 15 H s
152 0.118058 6 C px 191 0.109825 8 C px
120 0.108804 5 C py 225 0.107200 9 O py
Vector 33 Occ=2.000000D+00 E=-5.492150D-01
MO Center= 5.6D-01, -5.2D-03, 3.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.164557 9 O px 219 0.148456 9 O s
223 0.147966 9 O s 192 0.143851 8 C py
216 0.115093 9 O px 224 0.113414 9 O px
198 -0.112840 8 C s 256 0.113384 10 C s
307 0.112235 12 N px 66 0.111237 3 O py
Vector 34 Occ=2.000000D+00 E=-5.100784D-01
MO Center= 1.4D+00, -1.3D-01, 9.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.189665 8 C px 223 -0.170069 9 O s
221 0.167503 9 O py 222 -0.148113 9 O pz
124 -0.131546 5 C py 187 0.124643 8 C px
219 -0.121930 9 O s 154 -0.119015 6 C pz
217 0.115976 9 O py 225 0.112356 9 O py
Vector 35 Occ=2.000000D+00 E=-4.904987D-01
MO Center= 1.5D+00, -4.0D-01, 7.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.207575 8 C pz 220 -0.185752 9 O px
222 0.181702 9 O pz 226 0.153541 9 O pz
152 -0.137476 6 C px 189 0.133140 8 C pz
224 -0.133734 9 O px 216 -0.126435 9 O px
197 0.124439 8 C pz 218 0.119303 9 O pz
Vector 36 Occ=2.000000D+00 E=-4.786530D-01
MO Center= 9.3D-01, 1.1D+00, 9.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.164878 7 H s 192 -0.146498 8 C py
389 -0.132505 15 H s 175 0.125723 7 H s
124 -0.125047 5 C py 154 0.119303 6 C pz
256 -0.118946 10 C s 93 0.113922 4 C s
220 -0.113414 9 O px 388 -0.106343 15 H s
Vector 37 Occ=2.000000D+00 E=-4.291867D-01
MO Center= 3.1D-01, 2.6D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.330325 8 C s 130 -0.213382 5 C s
101 0.191315 4 C s 222 0.184661 9 O pz
159 -0.168917 6 C s 94 0.166037 4 C px
226 0.155360 9 O pz 98 0.153649 4 C px
280 -0.140075 11 C pz 102 0.138506 4 C px
Vector 38 Occ=2.000000D+00 E=-3.767884D-01
MO Center= -5.0D-01, 1.3D+00, -6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.241083 3 O pz 71 0.221553 3 O pz
63 0.164377 3 O pz 9 0.140995 1 O pz
65 0.133802 3 O px 97 -0.127683 4 C s
69 0.122214 3 O px 159 0.118439 6 C s
280 0.115712 11 C pz 336 0.115863 13 O px
Vector 39 Occ=2.000000D+00 E=-3.737021D-01
MO Center= 2.2D-01, -1.7D+00, 4.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.244114 14 O py 370 0.219344 14 O py
256 -0.216739 10 C s 252 -0.206740 10 C s
221 -0.187469 9 O py 159 0.172304 6 C s
362 0.167564 14 O py 225 -0.164234 9 O py
257 -0.150583 10 C px 200 -0.136953 8 C py
Vector 40 Occ=2.000000D+00 E=-3.704010D-01
MO Center= -7.5D-01, 1.8D+00, -1.2D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.257491 1 O px 11 0.226620 1 O px
65 -0.225797 3 O px 69 -0.201887 3 O px
3 0.173403 1 O px 67 0.172197 3 O pz
71 0.154126 3 O pz 61 -0.151171 3 O px
63 0.116245 3 O pz 8 -0.099501 1 O py
Vector 41 Occ=2.000000D+00 E=-3.639470D-01
MO Center= -5.0D-01, -4.5D-02, -3.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.158391 13 O px 9 -0.147004 1 O pz
8 0.143080 1 O py 281 0.138000 11 C s
340 0.137197 13 O px 367 0.137767 14 O pz
13 -0.136026 1 O pz 12 0.128200 1 O py
65 -0.128013 3 O px 159 0.128030 6 C s
Vector 42 Occ=2.000000D+00 E=-3.613994D-01
MO Center= -7.0D-01, -1.1D+00, -3.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.319868 8 C s 337 0.217190 13 O py
130 -0.207273 5 C s 341 0.196075 13 O py
365 0.189806 14 O px 8 0.184430 1 O py
12 0.170035 1 O py 369 0.162271 14 O px
281 -0.154281 11 C s 333 0.148097 13 O py
Vector 43 Occ=2.000000D+00 E=-3.525713D-01
MO Center= -4.7D-01, 3.0D-01, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.239306 3 O pz 71 0.219503 3 O pz
8 0.210079 1 O py 336 -0.205028 13 O px
12 0.182286 1 O py 340 -0.178881 13 O px
63 0.162528 3 O pz 4 0.143463 1 O py
332 -0.139151 13 O px 337 -0.134872 13 O py
Vector 44 Occ=2.000000D+00 E=-3.496658D-01
MO Center= 2.8D-01, -1.5D-01, 1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.177404 9 O py 225 0.157159 9 O py
8 0.147248 1 O py 125 0.136670 5 C pz
12 0.133545 1 O py 366 0.133046 14 O py
154 0.126351 6 C pz 217 0.119529 9 O py
370 0.118307 14 O py 278 0.114374 11 C px
Vector 45 Occ=2.000000D+00 E=-3.409080D-01
MO Center= -4.5D-01, -1.6D+00, 1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.248604 14 O py 370 0.234051 14 O py
367 -0.197375 14 O pz 371 -0.172799 14 O pz
362 0.167681 14 O py 256 -0.157535 10 C s
257 -0.154935 10 C px 363 -0.134510 14 O pz
341 -0.133469 13 O py 337 -0.128091 13 O py
Vector 46 Occ=2.000000D+00 E=-3.115606D-01
MO Center= 4.5D-01, -7.3D-02, 3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.187730 9 O pz 226 0.166846 9 O pz
94 -0.154441 4 C px 278 -0.149995 11 C px
249 0.135036 10 C px 218 0.126838 9 O pz
98 -0.125151 4 C px 282 -0.118354 11 C px
96 0.117504 4 C pz 100 0.111247 4 C pz
Vector 47 Occ=0.000000D+00 E=-1.946421D-01
MO Center= 7.7D-02, 3.0D-02, 7.0D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.254966 6 C s 314 -0.236627 12 N s
278 -0.196453 11 C px 281 0.192125 11 C s
101 -0.190480 4 C s 282 -0.187351 11 C px
198 -0.152945 8 C s 280 -0.149305 11 C pz
284 -0.134962 11 C pz 43 -0.132303 2 N s
Vector 48 Occ=0.000000D+00 E=-1.203094D-01
MO Center= -6.4D-01, 5.9D-01, -7.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.350282 6 C s 40 -0.268100 2 N px
36 -0.245214 2 N px 257 -0.244690 10 C px
256 -0.241409 10 C s 11 0.198254 1 O px
69 0.198711 3 O px 284 -0.186385 11 C pz
198 0.180752 8 C s 65 0.178945 3 O px
Vector 49 Occ=0.000000D+00 E=-1.151059D-01
MO Center= 1.9D-01, -5.8D-01, 3.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.484269 8 C s 256 -0.373230 10 C s
159 0.319009 6 C s 130 -0.287436 5 C s
257 -0.220314 10 C px 259 -0.197166 10 C pz
197 -0.194229 8 C pz 131 -0.191313 5 C px
252 -0.186156 10 C s 129 0.170324 5 C pz
Vector 50 Occ=0.000000D+00 E=-4.828290D-02
MO Center= 5.3D-02, -4.8D-01, 2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.277566 5 C px 255 -0.273976 10 C pz
43 0.250898 2 N s 133 -0.235042 5 C pz
104 0.218891 4 C pz 127 0.219025 5 C px
162 0.213278 6 C pz 259 -0.213692 10 C pz
311 -0.213520 12 N px 159 0.199296 6 C s
Vector 51 Occ=0.000000D+00 E=-3.782567D-02
MO Center= 4.3D-01, 5.7D-01, 2.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.301531 8 C s 101 0.988644 4 C s
159 -0.902010 6 C s 130 -0.829975 5 C s
102 0.686083 4 C px 259 -0.685095 10 C pz
314 0.635133 12 N s 256 -0.628683 10 C s
286 -0.441558 11 C px 257 -0.432059 10 C px
Vector 52 Occ=0.000000D+00 E=-1.104795D-02
MO Center= 1.1D+00, 2.3D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.339498 15 H s 178 2.006674 7 H s
132 -1.725431 5 C py 43 -1.369646 2 N s
160 -1.070358 6 C px 104 -1.001246 4 C pz
162 -0.956221 6 C pz 103 0.918324 4 C py
102 -0.807199 4 C px 130 -0.683357 5 C s
Vector 53 Occ=0.000000D+00 E= 1.486714D-02
MO Center= 6.4D-01, 7.2D-01, 5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.399897 2 N s 103 -2.328311 4 C py
101 -2.215285 4 C s 314 2.163534 12 N s
178 2.043254 7 H s 130 -1.935575 5 C s
104 1.384498 4 C pz 285 -1.237420 11 C s
159 -1.102240 6 C s 257 1.106564 10 C px
Vector 54 Occ=0.000000D+00 E= 1.602454D-02
MO Center= 7.6D-01, 8.2D-01, 5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.834095 6 C s 101 -3.693254 4 C s
103 -2.762471 4 C py 391 -2.737724 15 H s
178 2.657989 7 H s 132 2.589297 5 C py
314 -1.994966 12 N s 43 1.984114 2 N s
160 -1.827452 6 C px 162 -1.800095 6 C pz
Vector 55 Occ=0.000000D+00 E= 2.474627D-02
MO Center= 7.2D-01, 1.2D+00, 1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -3.686029 15 H s 178 3.536783 7 H s
159 3.372904 6 C s 132 2.798708 5 C py
256 -2.529399 10 C s 257 -2.433218 10 C px
198 2.372744 8 C s 160 -2.322774 6 C px
162 -1.531188 6 C pz 161 -1.476082 6 C py
Vector 56 Occ=0.000000D+00 E= 3.809568D-02
MO Center= 3.6D-01, 8.7D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.527676 5 C pz 161 -1.317013 6 C py
101 1.297619 4 C s 199 -1.273255 8 C px
256 -1.206629 10 C s 198 1.198170 8 C s
257 -1.098709 10 C px 14 0.928974 1 O s
72 0.871303 3 O s 372 -0.776888 14 O s
Vector 57 Occ=0.000000D+00 E= 5.327290D-02
MO Center= 4.4D-02, -2.9D-01, 2.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.668070 8 C s 130 -8.643028 5 C s
258 -4.705658 10 C py 103 -3.503296 4 C py
256 -3.364650 10 C s 43 3.302035 2 N s
104 3.313664 4 C pz 287 3.250360 11 C py
161 2.907337 6 C py 102 2.675690 4 C px
Vector 58 Occ=0.000000D+00 E= 5.434825D-02
MO Center= -6.1D-01, 2.8D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.417656 6 C s 178 -2.320442 7 H s
43 -2.123774 2 N s 101 -2.055446 4 C s
14 1.983466 1 O s 391 1.964784 15 H s
161 1.659870 6 C py 314 -1.618722 12 N s
131 -1.561919 5 C px 372 1.549792 14 O s
Vector 59 Occ=0.000000D+00 E= 6.462265D-02
MO Center= 1.5D+00, 3.8D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.539849 4 C s 159 -9.771124 6 C s
198 8.003665 8 C s 133 4.076280 5 C pz
131 3.816089 5 C px 104 3.790180 4 C pz
199 -3.710027 8 C px 102 3.487595 4 C px
130 -3.278650 5 C s 314 -3.162151 12 N s
Vector 60 Occ=0.000000D+00 E= 7.091507D-02
MO Center= 3.8D-01, 4.2D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.165922 8 C s 256 -7.024260 10 C s
130 -6.690193 5 C s 259 -4.851599 10 C pz
257 -4.276928 10 C px 287 3.713786 11 C py
101 3.374147 4 C s 199 -2.688443 8 C px
285 -2.539319 11 C s 102 2.445717 4 C px
Vector 61 Occ=0.000000D+00 E= 7.859441D-02
MO Center= 4.4D-01, 6.3D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.500605 2 N s 159 -3.257639 6 C s
256 2.514861 10 C s 161 2.269437 6 C py
201 2.187471 8 C pz 102 2.143081 4 C px
200 2.041163 8 C py 257 1.910279 10 C px
72 -1.822954 3 O s 162 1.801798 6 C pz
Vector 62 Occ=0.000000D+00 E= 9.851912D-02
MO Center= 4.7D-01, 1.5D+00, 8.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.747180 6 C s 132 6.395555 5 C py
391 -5.961547 15 H s 314 -4.283152 12 N s
257 -3.571590 10 C px 178 -3.509361 7 H s
160 3.262724 6 C px 287 3.085137 11 C py
201 -2.825860 8 C pz 286 2.620613 11 C px
Vector 63 Occ=0.000000D+00 E= 9.972369D-02
MO Center= 7.6D-01, 6.1D-01, 3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.958406 6 C s 256 -8.344000 10 C s
257 -6.544731 10 C px 200 -6.446617 8 C py
178 5.034221 7 H s 259 -4.422310 10 C pz
104 -4.335695 4 C pz 287 4.032173 11 C py
101 -3.931271 4 C s 43 -3.850775 2 N s
Vector 64 Occ=0.000000D+00 E= 1.022883D-01
MO Center= 9.9D-01, 6.2D-01, 7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.838812 4 C s 198 3.876455 8 C s
133 3.179371 5 C pz 200 -3.106296 8 C py
178 -3.007504 7 H s 131 2.883794 5 C px
287 2.243943 11 C py 391 -2.227148 15 H s
227 -1.846919 9 O s 257 -1.739388 10 C px
Vector 65 Occ=0.000000D+00 E= 1.119911D-01
MO Center= -1.3D-01, -3.9D-01, 6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.236330 6 C s 101 -7.895100 4 C s
198 -6.882195 8 C s 103 -5.041397 4 C py
43 4.385652 2 N s 130 4.001055 5 C s
102 -3.739104 4 C px 200 -3.570446 8 C py
372 3.184572 14 O s 133 -2.889381 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.186189D-01
MO Center= 5.3D-01, 5.8D-01, 6.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.592918 8 C s 256 -10.181936 10 C s
259 -8.008129 10 C pz 314 7.147190 12 N s
257 -6.290395 10 C px 101 5.753974 4 C s
133 5.605328 5 C pz 199 -4.949593 8 C px
391 -4.944830 15 H s 287 4.728075 11 C py
Vector 67 Occ=0.000000D+00 E= 1.214877D-01
MO Center= 3.5D-01, 4.4D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 4.504849 10 C s 257 4.314585 10 C px
259 3.976424 10 C pz 178 -3.862202 7 H s
314 -3.509770 12 N s 161 3.477676 6 C py
200 3.440037 8 C py 132 -3.209186 5 C py
288 -2.793651 11 C pz 343 2.793485 13 O s
Vector 68 Occ=0.000000D+00 E= 1.245140D-01
MO Center= 3.7D-02, 3.9D-01, 6.6D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.574132 4 C s 198 8.789975 8 C s
256 -7.322832 10 C s 259 -7.054679 10 C pz
103 5.277026 4 C py 102 5.028457 4 C px
131 5.034956 5 C px 159 -4.878322 6 C s
130 -4.222126 5 C s 200 -4.213673 8 C py
Vector 69 Occ=0.000000D+00 E= 1.290732D-01
MO Center= 3.9D-01, 2.5D-01, 5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.162395 8 C s 159 -15.517534 6 C s
130 -12.574946 5 C s 101 12.477966 4 C s
103 7.249988 4 C py 43 -6.917085 2 N s
314 6.028587 12 N s 258 4.901136 10 C py
161 4.024873 6 C py 133 3.612965 5 C pz
Vector 70 Occ=0.000000D+00 E= 1.321889D-01
MO Center= 6.3D-01, 1.5D+00, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.303061 5 C py 159 11.065700 6 C s
391 -8.830548 15 H s 101 -7.747066 4 C s
160 -7.276796 6 C px 178 7.118950 7 H s
103 -4.824663 4 C py 102 -4.444362 4 C px
43 4.185262 2 N s 257 -3.820992 10 C px
Vector 71 Occ=0.000000D+00 E= 1.331505D-01
MO Center= 3.3D-01, 2.5D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.295641 4 C s 159 -7.484152 6 C s
43 -6.293625 2 N s 160 5.853768 6 C px
161 -4.672416 6 C py 72 4.093598 3 O s
286 -3.902534 11 C px 102 3.805302 4 C px
103 3.816779 4 C py 199 -3.622788 8 C px
Vector 72 Occ=0.000000D+00 E= 1.410980D-01
MO Center= 2.5D-01, 3.5D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.312184 6 C s 256 -14.569812 10 C s
101 -12.822409 4 C s 198 8.684579 8 C s
314 7.239821 12 N s 257 -6.574322 10 C px
130 -5.852113 5 C s 259 -5.319119 10 C pz
200 -5.229467 8 C py 285 -5.077014 11 C s
Vector 73 Occ=0.000000D+00 E= 1.529258D-01
MO Center= 2.1D-01, 1.8D-01, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.614265 6 C s 256 -16.569642 10 C s
198 14.297824 8 C s 200 -10.286023 8 C py
257 -8.494273 10 C px 101 -8.305365 4 C s
199 -7.946823 8 C px 130 -7.204452 5 C s
131 -6.910492 5 C px 201 -6.257942 8 C pz
Vector 74 Occ=0.000000D+00 E= 1.592028D-01
MO Center= 3.5D-01, 4.2D-01, 1.1D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.082273 6 C s 200 -10.451045 8 C py
256 -10.446527 10 C s 257 -9.548449 10 C px
201 -7.909052 8 C pz 72 5.983270 3 O s
45 -5.350571 2 N py 161 -5.000253 6 C py
104 4.549567 4 C pz 103 3.904111 4 C py
Vector 75 Occ=0.000000D+00 E= 1.629116D-01
MO Center= 1.3D-01, -2.9D-01, 1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 13.712703 10 C s 159 -11.495650 6 C s
199 8.713776 8 C px 198 -8.307115 8 C s
200 8.102482 8 C py 43 -6.223315 2 N s
285 5.799735 11 C s 161 5.055524 6 C py
14 4.960263 1 O s 314 -4.800086 12 N s
Vector 76 Occ=0.000000D+00 E= 1.681185D-01
MO Center= -2.5D-01, 6.1D-01, -4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.886622 4 C s 103 17.517485 4 C py
43 -16.985969 2 N s 257 -16.772587 10 C px
198 15.595766 8 C s 256 -13.515853 10 C s
133 11.730150 5 C pz 131 11.350804 5 C px
259 -11.095077 10 C pz 200 -9.884044 8 C py
Vector 77 Occ=0.000000D+00 E= 1.738413D-01
MO Center= -2.4D-01, -3.2D-01, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.965047 6 C s 314 -13.494740 12 N s
101 -13.136331 4 C s 43 -12.658403 2 N s
104 -12.197211 4 C pz 131 -9.442845 5 C px
372 7.559227 14 O s 160 -6.720620 6 C px
133 -6.439830 5 C pz 258 -6.191257 10 C py
Vector 78 Occ=0.000000D+00 E= 1.834545D-01
MO Center= -3.4D-01, -8.6D-02, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 49.803418 8 C s 130 -33.875028 5 C s
256 -18.169696 10 C s 257 -13.089253 10 C px
104 12.552210 4 C pz 43 12.058572 2 N s
259 -11.783362 10 C pz 101 9.726764 4 C s
285 -8.751599 11 C s 287 8.487876 11 C py
Vector 79 Occ=0.000000D+00 E= 1.862634D-01
MO Center= 1.8D-01, 3.2D-02, -5.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.291530 8 C s 130 -23.284479 5 C s
314 -15.541075 12 N s 101 14.263321 4 C s
258 -12.998175 10 C py 159 -12.053693 6 C s
287 9.966464 11 C py 257 -8.628240 10 C px
343 6.260650 13 O s 104 6.177408 4 C pz
Vector 80 Occ=0.000000D+00 E= 1.906806D-01
MO Center= 3.5D-01, 2.6D-01, 4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 60.067641 6 C s 101 -47.257099 4 C s
131 -23.600363 5 C px 103 -19.438328 4 C py
104 -19.252232 4 C pz 133 -15.594990 5 C pz
161 14.678602 6 C py 160 -14.173614 6 C px
256 -12.651347 10 C s 130 -12.203019 5 C s
Vector 81 Occ=0.000000D+00 E= 1.943734D-01
MO Center= -1.0D-01, 3.2D-01, 8.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -9.768015 6 C py 130 9.543697 5 C s
198 -9.024922 8 C s 133 8.433261 5 C pz
101 8.332750 4 C s 160 6.467885 6 C px
103 6.240102 4 C py 131 6.132703 5 C px
200 -5.889258 8 C py 159 -5.075614 6 C s
Vector 82 Occ=0.000000D+00 E= 1.993118D-01
MO Center= 1.9D-01, 5.9D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 42.715874 6 C s 198 34.506161 8 C s
130 -22.371413 5 C s 101 -21.656027 4 C s
256 -17.138650 10 C s 131 -16.277802 5 C px
257 -14.397338 10 C px 161 13.467412 6 C py
133 -12.681371 5 C pz 259 -9.702103 10 C pz
Vector 83 Occ=0.000000D+00 E= 2.048824D-01
MO Center= 1.2D+00, 2.3D-02, 6.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 43.833526 6 C py 198 36.818428 8 C s
130 -35.168319 5 C s 200 29.802198 8 C py
256 25.862276 10 C s 131 -23.146301 5 C px
257 22.173966 10 C px 133 -19.899352 5 C pz
160 -19.115085 6 C px 201 18.686916 8 C pz
Vector 84 Occ=0.000000D+00 E= 2.084951D-01
MO Center= -9.7D-01, 2.1D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.239593 8 C s 43 11.782863 2 N s
130 -8.495296 5 C s 259 -8.503167 10 C pz
256 -7.529188 10 C s 159 7.417791 6 C s
102 6.361048 4 C px 131 -4.783381 5 C px
288 4.372836 11 C pz 132 3.829831 5 C py
Vector 85 Occ=0.000000D+00 E= 2.194204D-01
MO Center= 6.1D-02, -9.7D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 21.477077 10 C s 257 16.357713 10 C px
259 13.638592 10 C pz 314 -12.527629 12 N s
161 11.350159 6 C py 200 10.856990 8 C py
159 -9.337967 6 C s 343 7.995483 13 O s
103 -7.670629 4 C py 315 -7.661428 12 N px
Vector 86 Occ=0.000000D+00 E= 2.311216D-01
MO Center= -2.6D-01, -2.1D-02, -2.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.287801 6 C s 101 -20.826096 4 C s
198 -16.494937 8 C s 130 13.352364 5 C s
256 -10.996530 10 C s 161 -9.797984 6 C py
102 -9.575357 4 C px 200 -9.188519 8 C py
104 -8.357112 4 C pz 257 -8.067367 10 C px
Vector 87 Occ=0.000000D+00 E= 2.425381D-01
MO Center= -5.7D-01, 5.4D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 12.885960 6 C py 131 -11.640554 5 C px
256 11.505291 10 C s 133 -11.066734 5 C pz
101 -10.283527 4 C s 287 -8.581454 11 C py
314 -8.414899 12 N s 200 8.341019 8 C py
257 7.573721 10 C px 45 -6.770120 2 N py
Vector 88 Occ=0.000000D+00 E= 2.453257D-01
MO Center= -8.6D-02, 1.3D+00, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -40.796243 6 C s 101 37.366660 4 C s
131 17.307437 5 C px 43 -16.328196 2 N s
133 15.651001 5 C pz 103 12.687754 4 C py
161 -11.988860 6 C py 160 8.913804 6 C px
102 7.891262 4 C px 130 7.086250 5 C s
Vector 89 Occ=0.000000D+00 E= 2.502474D-01
MO Center= -7.8D-02, -2.2D-01, 1.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.267122 6 C s 256 -26.855049 10 C s
257 -18.294667 10 C px 198 16.781786 8 C s
200 -12.864379 8 C py 287 12.201918 11 C py
132 10.266205 5 C py 101 -9.422550 4 C s
161 -8.698316 6 C py 259 -8.643471 10 C pz
Vector 90 Occ=0.000000D+00 E= 2.573595D-01
MO Center= -3.4D-01, 1.1D+00, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -15.261916 10 C s 314 14.590528 12 N s
159 13.880845 6 C s 200 -8.862242 8 C py
132 -8.398282 5 C py 101 -7.890521 4 C s
259 -7.653126 10 C pz 285 -6.985734 11 C s
391 6.876426 15 H s 43 5.196511 2 N s
Vector 91 Occ=0.000000D+00 E= 2.658004D-01
MO Center= 1.6D+00, -7.1D-01, 6.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.090920 8 C s 159 15.796305 6 C s
130 -14.274878 5 C s 101 -12.823140 4 C s
161 11.553000 6 C py 131 -10.930689 5 C px
133 -7.773287 5 C pz 160 -5.980743 6 C px
317 5.692567 12 N pz 259 -5.288857 10 C pz
Vector 92 Occ=0.000000D+00 E= 2.731274D-01
MO Center= -4.0D-01, 3.4D-01, -1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.842163 4 C s 257 -18.709994 10 C px
256 -18.166635 10 C s 161 -17.994931 6 C py
133 16.498094 5 C pz 200 -15.706092 8 C py
103 14.967166 4 C py 131 14.490514 5 C px
259 -12.675152 10 C pz 199 -9.573856 8 C px
Vector 93 Occ=0.000000D+00 E= 2.810016D-01
MO Center= 1.9D-02, 5.7D-01, -6.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 13.460313 10 C s 314 -13.234258 12 N s
259 12.566893 10 C pz 103 -10.664001 4 C py
161 10.622050 6 C py 131 -9.253602 5 C px
258 -8.281617 10 C py 43 -7.612521 2 N s
285 7.440130 11 C s 200 7.381891 8 C py
Vector 94 Occ=0.000000D+00 E= 2.883208D-01
MO Center= 6.5D-01, -3.6D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -12.429370 8 C py 160 11.988030 6 C px
103 8.072445 4 C py 130 7.488669 5 C s
101 7.190677 4 C s 43 -6.954436 2 N s
258 6.351757 10 C py 178 -6.169978 7 H s
201 -5.672554 8 C pz 257 -5.501727 10 C px
Vector 95 Occ=0.000000D+00 E= 2.922186D-01
MO Center= -1.7D-01, 3.0D-02, 6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 24.307582 6 C py 256 15.853085 10 C s
133 -15.602297 5 C pz 130 -15.321865 5 C s
200 14.641018 8 C py 131 -13.555826 5 C px
101 -12.137402 4 C s 160 -11.307067 6 C px
198 11.330276 8 C s 257 10.976971 10 C px
Vector 96 Occ=0.000000D+00 E= 2.951093D-01
MO Center= 3.3D-01, -2.8D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.997135 6 C s 104 9.419439 4 C pz
101 7.070009 4 C s 46 -5.036879 2 N pz
162 4.806077 6 C pz 43 4.686365 2 N s
257 4.433242 10 C px 317 4.186451 12 N pz
160 4.121177 6 C px 178 -3.788726 7 H s
Vector 97 Occ=0.000000D+00 E= 2.995096D-01
MO Center= 1.2D-01, 7.6D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.855983 6 C s 314 6.272371 12 N s
256 -6.134724 10 C s 101 -5.245053 4 C s
198 -5.238264 8 C s 287 4.862645 11 C py
130 4.777783 5 C s 200 -4.783347 8 C py
160 -4.749358 6 C px 178 4.600191 7 H s
Vector 98 Occ=0.000000D+00 E= 3.048875D-01
MO Center= -7.3D-01, 6.3D-01, -7.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.910260 8 C s 101 22.068742 4 C s
159 -21.125381 6 C s 130 -16.901372 5 C s
103 13.012717 4 C py 102 11.560400 4 C px
45 -8.881780 2 N py 44 -8.373321 2 N px
72 7.684879 3 O s 257 -7.571042 10 C px
Vector 99 Occ=0.000000D+00 E= 3.107403D-01
MO Center= -2.6D-01, -4.2D-01, -5.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.376286 8 C s 130 -16.716905 5 C s
161 12.647444 6 C py 314 10.279810 12 N s
200 8.774831 8 C py 102 8.558809 4 C px
43 -7.959845 2 N s 159 -7.975970 6 C s
287 7.265589 11 C py 131 -6.599021 5 C px
Vector 100 Occ=0.000000D+00 E= 3.173107D-01
MO Center= 5.6D-02, -1.7D-02, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 35.578267 4 C s 159 -34.680828 6 C s
131 19.759662 5 C px 161 -16.421072 6 C py
104 15.326349 4 C pz 133 14.662091 5 C pz
103 10.627817 4 C py 160 8.730357 6 C px
257 -8.460331 10 C px 287 7.978543 11 C py
Vector 101 Occ=0.000000D+00 E= 3.261785D-01
MO Center= 4.5D-01, -7.0D-01, 5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.471484 8 C s 159 25.262751 6 C s
130 -20.819484 5 C s 101 -15.453768 4 C s
256 -13.951215 10 C s 160 -11.842612 6 C px
161 10.724677 6 C py 131 -10.066422 5 C px
132 9.562329 5 C py 257 -8.900471 10 C px
Vector 102 Occ=0.000000D+00 E= 3.321947D-01
MO Center= 6.0D-01, 8.1D-02, 3.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.669067 6 C s 198 19.056653 8 C s
101 -18.446196 4 C s 130 -15.402413 5 C s
131 -14.531551 5 C px 161 11.480729 6 C py
103 -10.168614 4 C py 133 -9.568904 5 C pz
160 -9.077916 6 C px 104 -8.452615 4 C pz
Vector 103 Occ=0.000000D+00 E= 3.371582D-01
MO Center= 3.8D-01, -2.4D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.074429 6 C s 101 -12.704260 4 C s
288 10.651526 11 C pz 259 -10.387295 10 C pz
287 -8.573359 11 C py 104 -8.139520 4 C pz
258 7.007701 10 C py 317 6.136426 12 N pz
45 -5.563607 2 N py 257 -5.575531 10 C px
Vector 104 Occ=0.000000D+00 E= 3.381502D-01
MO Center= 7.1D-01, 1.1D-01, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 7.251029 8 C pz 161 6.044858 6 C py
45 5.368527 2 N py 132 -5.331515 5 C py
14 3.791924 1 O s 103 -3.759515 4 C py
199 3.759460 8 C px 259 -3.680147 10 C pz
178 -3.579362 7 H s 391 3.538520 15 H s
Vector 105 Occ=0.000000D+00 E= 3.463360D-01
MO Center= -2.1D-01, -3.8D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.231239 6 C s 101 -26.262438 4 C s
103 -12.724423 4 C py 131 -10.845996 5 C px
102 -10.415198 4 C px 133 -9.567075 5 C pz
257 -9.106256 10 C px 104 -9.017988 4 C pz
132 8.974512 5 C py 256 -8.647861 10 C s
Vector 106 Occ=0.000000D+00 E= 3.539353D-01
MO Center= -7.9D-02, -1.6D+00, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 38.724793 6 C s 257 -23.809647 10 C px
256 -23.303957 10 C s 198 20.147848 8 C s
101 -15.830723 4 C s 259 -13.027822 10 C pz
130 -12.657514 5 C s 315 10.418727 12 N px
104 -10.244627 4 C pz 200 -10.246980 8 C py
Vector 107 Occ=0.000000D+00 E= 3.592836D-01
MO Center= 1.3D-01, -8.4D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.223891 10 C s 257 16.761208 10 C px
200 15.735904 8 C py 259 15.527226 10 C pz
103 -15.426536 4 C py 198 -11.632177 8 C s
101 -11.543299 4 C s 199 9.900673 8 C px
161 9.804654 6 C py 258 -8.967762 10 C py
Vector 108 Occ=0.000000D+00 E= 3.738647D-01
MO Center= 3.8D-02, 1.5D-01, -5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -23.223099 10 C s 101 21.607538 4 C s
257 -19.159699 10 C px 198 17.342088 8 C s
161 -16.251263 6 C py 200 -15.144323 8 C py
133 13.064088 5 C pz 43 12.875645 2 N s
131 12.459602 5 C px 104 11.892159 4 C pz
Vector 109 Occ=0.000000D+00 E= 3.779948D-01
MO Center= 4.2D-01, -6.6D-01, 3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.335160 8 C s 101 20.890471 4 C s
159 -17.486797 6 C s 130 -11.059151 5 C s
104 10.138958 4 C pz 133 9.231898 5 C pz
256 -8.743410 10 C s 102 8.403966 4 C px
131 8.434822 5 C px 103 8.328503 4 C py
Vector 110 Occ=0.000000D+00 E= 3.824509D-01
MO Center= 2.1D-01, -2.2D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 20.030373 8 C py 314 -19.400354 12 N s
43 17.756535 2 N s 198 17.424695 8 C s
161 16.139870 6 C py 256 15.371132 10 C s
130 -15.168051 5 C s 103 -11.709389 4 C py
131 -10.789291 5 C px 257 9.955636 10 C px
Vector 111 Occ=0.000000D+00 E= 3.851983D-01
MO Center= -4.5D-01, -1.0D+00, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.513427 12 N s 101 -13.928460 4 C s
198 -12.491576 8 C s 159 10.178649 6 C s
372 -9.214284 14 O s 343 -8.776849 13 O s
133 -6.777626 5 C pz 199 6.092119 8 C px
131 -5.997677 5 C px 130 5.515222 5 C s
Vector 112 Occ=0.000000D+00 E= 3.922263D-01
MO Center= 2.7D-01, -2.7D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 25.751262 12 N s 198 19.107670 8 C s
256 -14.553921 10 C s 130 -13.212968 5 C s
259 -13.162768 10 C pz 343 -12.549065 13 O s
258 7.480589 10 C py 199 -6.383251 8 C px
285 -6.047714 11 C s 133 5.547164 5 C pz
Vector 113 Occ=0.000000D+00 E= 3.982557D-01
MO Center= -3.7D-01, 9.3D-01, -4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.120997 2 N s 101 -14.051500 4 C s
14 -11.199499 1 O s 133 -9.176828 5 C pz
161 9.206484 6 C py 131 -7.594019 5 C px
287 -7.088504 11 C py 159 6.837017 6 C s
103 -6.219106 4 C py 281 -5.687382 11 C s
Vector 114 Occ=0.000000D+00 E= 4.147980D-01
MO Center= 1.7D-01, 8.4D-01, -8.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.070090 6 C s 43 28.604265 2 N s
101 -26.687755 4 C s 256 -25.572152 10 C s
314 22.705173 12 N s 200 -14.568551 8 C py
72 -10.960257 3 O s 259 -10.137686 10 C pz
257 -9.357893 10 C px 103 -9.084930 4 C py
Vector 115 Occ=0.000000D+00 E= 4.249309D-01
MO Center= 1.5D-01, 5.2D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.048187 6 C s 372 8.441267 14 O s
256 -7.435214 10 C s 194 -6.673920 8 C s
257 -6.220034 10 C px 314 -6.189332 12 N s
101 -4.525277 4 C s 200 -4.547294 8 C py
315 4.527591 12 N px 72 -4.385092 3 O s
Vector 116 Occ=0.000000D+00 E= 4.288078D-01
MO Center= 3.8D-01, -3.8D-01, 4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.451517 6 C s 101 -22.298231 4 C s
131 -13.188084 5 C px 256 -10.378081 10 C s
133 -9.692882 5 C pz 198 9.687315 8 C s
103 -9.597458 4 C py 281 -8.454851 11 C s
161 7.665720 6 C py 314 7.329281 12 N s
Vector 117 Occ=0.000000D+00 E= 4.411319D-01
MO Center= 1.4D-01, 5.2D-01, 5.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.344706 11 C s 198 7.884370 8 C s
159 7.388338 6 C s 126 6.875443 5 C s
155 -5.650532 6 C s 343 4.364405 13 O s
103 4.149671 4 C py 288 4.009623 11 C pz
130 -3.962999 5 C s 259 -3.829363 10 C pz
Vector 118 Occ=0.000000D+00 E= 4.682816D-01
MO Center= 3.4D-01, 6.7D-01, 3.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.014268 2 N s 252 13.506240 10 C s
256 10.701332 10 C s 14 -9.172115 1 O s
97 -8.844523 4 C s 198 -8.729671 8 C s
257 8.512729 10 C px 200 7.962547 8 C py
199 6.663973 8 C px 126 -6.256371 5 C s
Vector 119 Occ=0.000000D+00 E= 4.824753D-01
MO Center= -2.3D-01, 1.0D+00, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.195796 3 O s 14 -14.515000 1 O s
45 -13.902505 2 N py 101 13.687768 4 C s
198 13.660466 8 C s 314 -13.189493 12 N s
159 -10.704079 6 C s 343 9.844348 13 O s
43 -9.728330 2 N s 103 9.723156 4 C py
Vector 120 Occ=0.000000D+00 E= 4.860833D-01
MO Center= -1.1D-02, -1.9D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 15.545737 13 O s 372 -11.579490 14 O s
159 -11.327752 6 C s 315 -10.562550 12 N px
256 10.480923 10 C s 317 -9.364365 12 N pz
257 8.391197 10 C px 252 7.152018 10 C s
43 -7.096265 2 N s 314 -6.658265 12 N s
Vector 121 Occ=0.000000D+00 E= 5.001920D-01
MO Center= -8.4D-02, 6.6D-01, 5.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.390085 3 O s 45 -13.802570 2 N py
343 -13.095131 13 O s 103 12.778707 4 C py
14 -12.085797 1 O s 372 10.084919 14 O s
101 9.677999 4 C s 259 -8.938109 10 C pz
317 8.895308 12 N pz 256 -7.932754 10 C s
Vector 122 Occ=0.000000D+00 E= 5.025410D-01
MO Center= 2.6D-01, 2.6D-02, 4.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.175641 6 C py 198 8.785325 8 C s
372 8.437058 14 O s 256 7.691930 10 C s
314 -7.484222 12 N s 159 -6.950429 6 C s
200 6.128863 8 C py 130 -5.448188 5 C s
101 4.368299 4 C s 162 4.310254 6 C pz
Vector 123 Occ=0.000000D+00 E= 5.129031D-01
MO Center= -4.1D-01, -2.5D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.873535 6 C s 198 15.377595 8 C s
372 15.132547 14 O s 101 -13.049819 4 C s
130 -13.078649 5 C s 256 -10.993413 10 C s
131 -9.456679 5 C px 314 -9.493749 12 N s
257 -8.902066 10 C px 317 8.601585 12 N pz
Vector 124 Occ=0.000000D+00 E= 5.155848D-01
MO Center= 1.9D-01, 7.3D-01, 2.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 11.634743 4 C py 72 10.551797 3 O s
343 -10.379444 13 O s 45 -9.828837 2 N py
101 9.429587 4 C s 259 -9.365452 10 C pz
159 -9.281085 6 C s 314 9.013660 12 N s
198 8.454054 8 C s 14 -7.334859 1 O s
Vector 125 Occ=0.000000D+00 E= 5.347973D-01
MO Center= 3.0D-01, 1.5D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 21.270128 10 C s 257 16.117490 10 C px
159 -15.704599 6 C s 198 -12.453653 8 C s
259 10.976572 10 C pz 126 -10.251310 5 C s
343 10.265511 13 O s 200 10.070318 8 C py
161 9.913622 6 C py 155 9.268707 6 C s
Vector 126 Occ=0.000000D+00 E= 5.384464D-01
MO Center= -4.1D-01, 2.9D-02, -2.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.666629 8 C s 43 10.395544 2 N s
14 -10.232272 1 O s 130 -10.228571 5 C s
159 -9.347998 6 C s 101 9.151128 4 C s
45 -8.952614 2 N py 155 8.093462 6 C s
281 8.002899 11 C s 102 6.921314 4 C px
Vector 127 Occ=0.000000D+00 E= 5.425559D-01
MO Center= 1.5D-01, 3.6D-01, 1.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.950761 8 C s 130 -11.831394 5 C s
72 10.153044 3 O s 257 -8.969705 10 C px
372 8.748354 14 O s 45 -8.564003 2 N py
103 8.469973 4 C py 101 8.161713 4 C s
259 -8.058511 10 C pz 14 -7.533636 1 O s
Vector 128 Occ=0.000000D+00 E= 5.533455D-01
MO Center= 2.0D-01, 7.8D-01, 3.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.476512 2 N s 159 -14.532462 6 C s
161 13.904705 6 C py 97 -13.549876 4 C s
130 -11.603570 5 C s 198 11.344503 8 C s
200 10.458841 8 C py 257 10.060206 10 C px
256 9.144912 10 C s 126 7.728960 5 C s
Vector 129 Occ=0.000000D+00 E= 5.563599D-01
MO Center= -2.4D-01, -3.0D-01, -4.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.802723 8 C s 130 -17.979597 5 C s
372 11.154238 14 O s 343 -10.775867 13 O s
161 10.224984 6 C py 317 9.927622 12 N pz
43 9.435976 2 N s 14 -7.717837 1 O s
259 -7.590667 10 C pz 160 -7.153056 6 C px
Vector 130 Occ=0.000000D+00 E= 5.710743D-01
MO Center= 5.8D-01, 8.6D-01, 7.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.324698 10 C s 161 7.629713 6 C py
257 7.038220 10 C px 259 6.960799 10 C pz
200 6.387259 8 C py 199 6.155457 8 C px
287 -6.022396 11 C py 133 -5.544249 5 C pz
159 -5.133969 6 C s 198 -4.805375 8 C s
Vector 131 Occ=0.000000D+00 E= 5.877792D-01
MO Center= -1.9D-01, 8.4D-01, 2.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.010792 2 N s 159 11.435707 6 C s
256 -7.366329 10 C s 97 -7.066976 4 C s
103 -6.766204 4 C py 132 6.500540 5 C py
14 -5.877901 1 O s 101 -5.185883 4 C s
257 -5.147921 10 C px 252 -4.944141 10 C s
Vector 132 Occ=0.000000D+00 E= 5.908188D-01
MO Center= 8.5D-01, 1.1D-01, 4.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.780842 6 C s 101 -8.340501 4 C s
256 -6.603387 10 C s 200 -4.797677 8 C py
343 4.664081 13 O s 162 -3.813137 6 C pz
372 -3.825175 14 O s 315 -3.478233 12 N px
390 3.048947 15 H s 155 -2.898349 6 C s
Vector 133 Occ=0.000000D+00 E= 6.031556D-01
MO Center= 4.3D-01, 3.9D-01, 6.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.340721 12 N s 194 8.868942 8 C s
132 -8.163756 5 C py 343 -7.957103 13 O s
126 -7.822987 5 C s 258 7.268941 10 C py
198 -7.051853 8 C s 72 6.734286 3 O s
155 -6.494130 6 C s 159 -6.329075 6 C s
Vector 134 Occ=0.000000D+00 E= 6.166771D-01
MO Center= 5.1D-01, 1.0D-01, 2.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.042485 6 C s 194 11.227079 8 C s
101 -11.113032 4 C s 314 10.323721 12 N s
43 8.699505 2 N s 256 -8.131053 10 C s
155 -6.569849 6 C s 252 -6.070297 10 C s
343 -6.012929 13 O s 259 -5.971000 10 C pz
Vector 135 Occ=0.000000D+00 E= 6.296385D-01
MO Center= 6.6D-01, 8.3D-01, 4.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -8.674218 12 N s 130 8.057699 5 C s
198 -7.638589 8 C s 160 6.329806 6 C px
343 5.781590 13 O s 101 5.475363 4 C s
259 4.637238 10 C pz 256 4.119396 10 C s
97 4.039074 4 C s 317 -3.922608 12 N pz
Vector 136 Occ=0.000000D+00 E= 6.436405D-01
MO Center= 9.1D-01, 1.1D+00, 1.0D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.400829 6 C s 101 -15.717817 4 C s
132 10.103477 5 C py 155 -8.653577 6 C s
160 -8.664517 6 C px 162 -8.223955 6 C pz
102 -7.511784 4 C px 103 -7.376749 4 C py
256 -7.317022 10 C s 104 -7.184286 4 C pz
Vector 137 Occ=0.000000D+00 E= 6.548096D-01
MO Center= 1.2D-01, -2.6D-02, 1.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.066558 12 N s 252 -8.863689 10 C s
343 -6.526155 13 O s 256 -5.988840 10 C s
132 -5.745547 5 C py 103 5.299028 4 C py
97 -5.210213 4 C s 159 -4.103837 6 C s
101 4.081652 4 C s 131 4.092447 5 C px
Vector 138 Occ=0.000000D+00 E= 6.638491D-01
MO Center= 1.2D+00, 1.4D-01, 8.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.519448 8 C s 43 9.560429 2 N s
281 9.547368 11 C s 194 8.932910 8 C s
126 8.838167 5 C s 159 -8.668112 6 C s
130 -7.318143 5 C s 101 7.192854 4 C s
132 6.429745 5 C py 227 -6.318785 9 O s
Vector 139 Occ=0.000000D+00 E= 6.744725D-01
MO Center= 2.6D-01, 9.2D-01, 1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.362790 4 C s 198 16.884535 8 C s
43 -14.159776 2 N s 130 -10.252629 5 C s
281 -7.636248 11 C s 287 6.666258 11 C py
155 -6.150318 6 C s 314 5.350299 12 N s
14 4.944242 1 O s 256 -4.501847 10 C s
Vector 140 Occ=0.000000D+00 E= 6.935369D-01
MO Center= 3.2D-01, 3.2D-01, 6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.770359 8 C s 252 -10.340931 10 C s
281 9.820949 11 C s 161 -9.770241 6 C py
126 -8.718513 5 C s 198 -8.541034 8 C s
131 7.025107 5 C px 130 6.797351 5 C s
101 6.675213 4 C s 97 -6.183924 4 C s
Vector 141 Occ=0.000000D+00 E= 7.098797D-01
MO Center= 5.1D-02, 6.2D-01, 3.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.863653 6 C s 101 16.616907 4 C s
194 9.366902 8 C s 131 8.491647 5 C px
130 7.160081 5 C s 161 -7.077168 6 C py
133 6.825581 5 C pz 160 6.828644 6 C px
198 -6.620173 8 C s 314 -6.525221 12 N s
Vector 142 Occ=0.000000D+00 E= 7.131075D-01
MO Center= 7.7D-02, 5.1D-02, 3.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.790783 5 C s 97 -12.566078 4 C s
252 -12.371707 10 C s 194 8.664331 8 C s
281 8.591726 11 C s 155 -8.537840 6 C s
161 6.863754 6 C py 101 -6.657345 4 C s
256 6.521181 10 C s 310 5.374910 12 N s
Vector 143 Occ=0.000000D+00 E= 7.260197D-01
MO Center= 3.2D-01, 2.2D-01, 2.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.517166 10 C s 256 14.065602 10 C s
314 -10.231300 12 N s 281 -9.965505 11 C s
198 -9.697883 8 C s 159 -9.000651 6 C s
257 6.982700 10 C px 155 -6.824092 6 C s
259 6.349464 10 C pz 200 6.261901 8 C py
Vector 144 Occ=0.000000D+00 E= 7.457915D-01
MO Center= -3.6D-01, -6.6D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.507485 10 C s 198 -11.762065 8 C s
97 10.543130 4 C s 310 9.940875 12 N s
257 8.997811 10 C px 159 -8.530011 6 C s
281 -8.485422 11 C s 259 8.005904 10 C pz
314 -7.950401 12 N s 200 6.886512 8 C py
Vector 145 Occ=0.000000D+00 E= 7.501751D-01
MO Center= 1.9D-01, 7.3D-01, 2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.031958 6 C s 39 -9.084791 2 N s
101 -8.272137 4 C s 198 7.931487 8 C s
155 -7.214668 6 C s 281 6.712697 11 C s
126 6.645174 5 C s 130 -6.200449 5 C s
310 -6.164371 12 N s 131 -5.031766 5 C px
Vector 146 Occ=0.000000D+00 E= 7.741428D-01
MO Center= 2.7D-01, 3.0D-01, 4.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.939566 8 C s 281 7.760253 11 C s
155 -6.039216 6 C s 97 -5.669068 4 C s
126 4.913550 5 C s 227 -4.877466 9 O s
43 4.800909 2 N s 39 -4.707939 2 N s
252 -4.276001 10 C s 257 4.143226 10 C px
Vector 147 Occ=0.000000D+00 E= 7.761785D-01
MO Center= -1.4D-01, 1.7D-01, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 23.976081 11 C s 97 -13.499427 4 C s
252 -9.465952 10 C s 256 7.395562 10 C s
257 6.993270 10 C px 155 -6.940034 6 C s
99 6.888810 4 C py 159 -5.914552 6 C s
310 5.519451 12 N s 200 4.993973 8 C py
Vector 148 Occ=0.000000D+00 E= 7.960455D-01
MO Center= -8.7D-02, 1.4D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 13.943855 10 C s 283 11.467623 11 C py
99 9.406570 4 C py 97 -7.013738 4 C s
198 6.319581 8 C s 126 -5.581868 5 C s
253 -5.122442 10 C px 282 -4.966364 11 C px
254 4.290760 10 C py 257 -4.309300 10 C px
Vector 149 Occ=0.000000D+00 E= 8.044082D-01
MO Center= 7.8D-01, -7.4D-02, 4.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.432164 8 C s 159 11.266056 6 C s
283 10.536231 11 C py 253 -10.037368 10 C px
97 -9.945696 4 C s 130 -9.386032 5 C s
101 -8.386202 4 C s 161 6.950165 6 C py
195 -6.763104 8 C px 99 6.514388 4 C py
Vector 150 Occ=0.000000D+00 E= 8.375954D-01
MO Center= -7.4D-01, 1.9D+00, -1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.755533 6 C s 101 -7.840642 4 C s
198 -7.429996 8 C s 102 -6.663044 4 C px
130 4.627047 5 C s 44 4.344440 2 N px
43 3.435932 2 N s 161 -3.147721 6 C py
97 -2.850953 4 C s 283 2.630622 11 C py
Vector 151 Occ=0.000000D+00 E= 8.432392D-01
MO Center= 5.5D-01, -3.2D-01, 3.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.911731 4 C s 198 11.542240 8 C s
256 -8.514169 10 C s 159 -8.038296 6 C s
103 7.187084 4 C py 257 -6.830169 10 C px
314 6.839460 12 N s 131 6.522451 5 C px
133 6.279664 5 C pz 227 -6.195086 9 O s
Vector 152 Occ=0.000000D+00 E= 8.492616D-01
MO Center= -1.6D-01, -1.6D+00, 3.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.305016 6 C s 252 -6.495286 10 C s
257 -5.019010 10 C px 200 -4.445369 8 C py
281 4.396844 11 C s 258 4.251889 10 C py
254 -4.007737 10 C py 198 -3.981909 8 C s
130 3.817446 5 C s 287 -3.617678 11 C py
Vector 153 Occ=0.000000D+00 E= 8.789269D-01
MO Center= -1.2D-01, -7.8D-01, 2.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.043482 4 C s 310 6.608306 12 N s
314 -6.567504 12 N s 252 -6.534650 10 C s
39 -5.736634 2 N s 254 4.507688 10 C py
312 4.477698 12 N py 159 4.357373 6 C s
281 -3.621894 11 C s 195 -3.257966 8 C px
Vector 154 Occ=0.000000D+00 E= 8.836938D-01
MO Center= -6.1D-01, 1.5D+00, -7.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.765489 6 C s 43 14.148613 2 N s
101 -11.604090 4 C s 97 10.836755 4 C s
256 -7.183015 10 C s 314 6.732436 12 N s
281 -6.019141 11 C s 14 -5.701321 1 O s
39 -4.671762 2 N s 126 -4.281210 5 C s
Vector 155 Occ=0.000000D+00 E= 8.922563D-01
MO Center= 3.5D-01, 1.3D-01, 1.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.449825 11 C s 126 9.625377 5 C s
97 -9.453784 4 C s 314 -8.037058 12 N s
155 -7.820645 6 C s 159 -7.438964 6 C s
194 7.421168 8 C s 101 6.386936 4 C s
43 4.429641 2 N s 128 -4.437314 5 C py
Vector 156 Occ=0.000000D+00 E= 9.048179D-01
MO Center= 2.3D-01, -3.1D-01, 3.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.401887 12 N s 159 6.918315 6 C s
256 -4.741993 10 C s 155 -4.433453 6 C s
126 4.212853 5 C s 196 4.120540 8 C py
372 -4.068068 14 O s 39 -3.967475 2 N s
101 -3.632790 4 C s 223 3.627500 9 O s
Vector 157 Occ=0.000000D+00 E= 9.392388D-01
MO Center= 1.9D-01, 7.1D-01, 2.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.537838 4 C s 39 -7.679606 2 N s
283 -6.003869 11 C py 252 -5.753005 10 C s
281 -5.237877 11 C s 310 5.022234 12 N s
43 -4.244259 2 N s 100 -4.009271 4 C pz
101 -3.207988 4 C s 68 2.696991 3 O s
Vector 158 Occ=0.000000D+00 E= 9.568561D-01
MO Center= 5.5D-01, -1.8D-01, 7.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -18.782169 6 C s 126 17.266921 5 C s
252 -16.979904 10 C s 281 14.760663 11 C s
194 9.908150 8 C s 97 -9.094884 4 C s
128 -7.746437 5 C py 156 7.474337 6 C px
195 -6.244065 8 C px 158 5.428295 6 C pz
Vector 159 Occ=0.000000D+00 E= 9.720990D-01
MO Center= 3.9D-01, 8.2D-01, 1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.757443 10 C s 155 7.121929 6 C s
126 -5.852582 5 C s 283 4.248221 11 C py
196 -4.048082 8 C py 194 -3.636074 8 C s
72 -3.222073 3 O s 253 -3.046856 10 C px
158 -2.991247 6 C pz 14 2.753523 1 O s
Vector 160 Occ=0.000000D+00 E= 9.782958D-01
MO Center= 2.3D-01, -2.1D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -15.798085 11 C s 155 14.513134 6 C s
126 -11.744785 5 C s 252 10.258013 10 C s
39 9.069926 2 N s 159 8.631646 6 C s
254 8.465333 10 C py 194 -7.726452 8 C s
128 6.953642 5 C py 100 6.741492 4 C pz
Vector 161 Occ=0.000000D+00 E= 9.913717D-01
MO Center= 1.0D-01, 7.1D-01, 2.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.375705 6 C s 198 4.305430 8 C s
97 3.928216 4 C s 256 -3.868604 10 C s
252 -3.706064 10 C s 253 -3.594582 10 C px
310 3.297699 12 N s 343 -3.153734 13 O s
195 -3.115418 8 C px 259 -3.086914 10 C pz
Vector 162 Occ=0.000000D+00 E= 1.032180D+00
MO Center= 3.4D-02, 7.2D-01, -2.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.585809 4 C pz 252 -3.177488 10 C s
43 3.148574 2 N s 68 3.153877 3 O s
99 -3.014620 4 C py 41 -2.721802 2 N py
281 -2.676769 11 C s 10 2.652339 1 O s
314 2.383628 12 N s 42 2.371007 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.044418D+00
MO Center= 9.6D-02, -1.6D+00, 7.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.032178 12 N s 126 5.330105 5 C s
281 5.139146 11 C s 343 -5.031039 13 O s
155 -3.314327 6 C s 254 -3.087224 10 C py
372 -2.731851 14 O s 43 -2.601368 2 N s
312 -2.506244 12 N py 100 -2.440666 4 C pz
Vector 164 Occ=0.000000D+00 E= 1.052545D+00
MO Center= 1.9D-01, 1.6D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.607832 5 C s 155 -4.088193 6 C s
198 -4.010518 8 C s 252 -3.997523 10 C s
195 -3.182274 8 C px 227 3.166658 9 O s
100 -3.113874 4 C pz 256 3.056791 10 C s
223 2.638991 9 O s 43 -2.621302 2 N s
Vector 165 Occ=0.000000D+00 E= 1.061832D+00
MO Center= -5.8D-01, 2.0D-01, -6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.377752 6 C s 281 6.604251 11 C s
256 -6.191824 10 C s 252 -5.044995 10 C s
200 -4.753505 8 C py 257 -4.730481 10 C px
101 -3.804052 4 C s 254 -3.695987 10 C py
199 -3.043859 8 C px 43 -2.925146 2 N s
Vector 166 Occ=0.000000D+00 E= 1.070366D+00
MO Center= -3.8D-01, 8.8D-01, -6.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.141738 10 C s 198 6.222083 8 C s
101 5.444275 4 C s 159 -5.194110 6 C s
97 -4.672135 4 C s 194 4.676224 8 C s
253 -4.424463 10 C px 283 4.357332 11 C py
130 -3.670223 5 C s 281 -3.328172 11 C s
Vector 167 Occ=0.000000D+00 E= 1.076523D+00
MO Center= -2.5D-01, 1.8D-01, -6.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.325796 4 C s 159 -10.982074 6 C s
281 -8.304452 11 C s 133 8.172821 5 C pz
131 8.051648 5 C px 161 -8.045613 6 C py
103 7.651854 4 C py 252 7.623899 10 C s
256 -6.913591 10 C s 314 5.855296 12 N s
Vector 168 Occ=0.000000D+00 E= 1.080666D+00
MO Center= -3.0D-01, 5.9D-02, -1.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.363302 2 N s 97 7.974944 4 C s
72 -7.321445 3 O s 281 -6.898618 11 C s
159 6.846778 6 C s 99 -6.326633 4 C py
39 5.207342 2 N s 101 -5.029404 4 C s
314 4.884339 12 N s 343 -4.736574 13 O s
Vector 169 Occ=0.000000D+00 E= 1.083832D+00
MO Center= 4.1D-01, 4.7D-02, 3.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.448201 2 N s 101 -6.244325 4 C s
281 -5.525736 11 C s 159 4.787398 6 C s
194 4.419405 8 C s 131 -4.125858 5 C px
103 -3.999658 4 C py 99 -3.944429 4 C py
343 3.548873 13 O s 72 -3.330825 3 O s
Vector 170 Occ=0.000000D+00 E= 1.091230D+00
MO Center= 1.6D-02, 4.7D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.640692 4 C s 159 -8.256226 6 C s
281 -7.847746 11 C s 101 7.639473 4 C s
126 -6.761210 5 C s 43 -6.169859 2 N s
72 4.783767 3 O s 131 4.098735 5 C px
103 3.644726 4 C py 155 3.644353 6 C s
Vector 171 Occ=0.000000D+00 E= 1.097940D+00
MO Center= 4.0D-01, -4.2D-01, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.000704 10 C s 257 5.365072 10 C px
161 5.215332 6 C py 199 5.063403 8 C px
97 4.744673 4 C s 259 4.593037 10 C pz
281 -3.786475 11 C s 101 -3.711700 4 C s
198 -3.703725 8 C s 133 -3.674391 5 C pz
Vector 172 Occ=0.000000D+00 E= 1.108123D+00
MO Center= 6.1D-01, -5.5D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.096653 8 C s 43 -8.235262 2 N s
14 6.684936 1 O s 198 -6.005300 8 C s
200 -5.862070 8 C py 372 -5.591935 14 O s
101 5.350449 4 C s 130 4.987538 5 C s
103 4.668211 4 C py 252 -4.522789 10 C s
Vector 173 Occ=0.000000D+00 E= 1.117124D+00
MO Center= -8.9D-01, 1.3D+00, -1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.416405 6 C s 101 -9.800085 4 C s
131 -5.523560 5 C px 252 4.833165 10 C s
104 -4.787847 4 C pz 126 -4.474658 5 C s
281 4.211781 11 C s 103 -3.765118 4 C py
133 -3.758628 5 C pz 314 -3.351505 12 N s
Vector 174 Occ=0.000000D+00 E= 1.121717D+00
MO Center= -2.8D-02, -2.9D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.243706 4 C s 159 10.257957 6 C s
194 -9.185521 8 C s 198 8.268209 8 C s
126 -6.131122 5 C s 101 -6.050752 4 C s
252 5.909533 10 C s 314 4.651626 12 N s
130 -4.610701 5 C s 256 -4.347035 10 C s
Vector 175 Occ=0.000000D+00 E= 1.130941D+00
MO Center= -1.2D-01, 3.5D-01, -3.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.269903 12 N s 159 -5.117205 6 C s
101 5.074542 4 C s 343 -4.938715 13 O s
126 -4.817880 5 C s 43 -4.539711 2 N s
155 4.423807 6 C s 372 -4.071898 14 O s
161 -3.895129 6 C py 131 3.685288 5 C px
Vector 176 Occ=0.000000D+00 E= 1.144034D+00
MO Center= -5.7D-02, 1.3D-02, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.217184 8 C s 14 -9.714944 1 O s
194 8.300928 8 C s 281 7.580752 11 C s
343 -7.010900 13 O s 256 -6.384904 10 C s
97 -5.824710 4 C s 101 5.752055 4 C s
130 -5.575065 5 C s 372 5.333839 14 O s
Vector 177 Occ=0.000000D+00 E= 1.149535D+00
MO Center= 2.7D-01, -8.4D-01, 7.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -8.765324 10 C s 126 8.182294 5 C s
72 4.982187 3 O s 101 -3.988447 4 C s
194 3.856684 8 C s 128 -3.657501 5 C py
159 3.242371 6 C s 43 -3.213018 2 N s
198 -3.177830 8 C s 254 -2.859813 10 C py
Vector 178 Occ=0.000000D+00 E= 1.157520D+00
MO Center= -3.2D-01, -5.1D-01, 6.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.826667 8 C s 130 -9.420074 5 C s
281 -9.082461 11 C s 372 8.791233 14 O s
343 -7.808060 13 O s 14 7.646021 1 O s
126 5.995828 5 C s 43 -5.889445 2 N s
161 5.659158 6 C py 315 5.605924 12 N px
Vector 179 Occ=0.000000D+00 E= 1.161973D+00
MO Center= -2.6D-01, 5.2D-01, -3.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.344625 6 C s 126 9.982472 5 C s
198 8.914471 8 C s 43 7.332601 2 N s
130 -6.494801 5 C s 281 -6.225753 11 C s
101 5.801186 4 C s 72 -5.254856 3 O s
97 -5.234401 4 C s 372 -5.035293 14 O s
Vector 180 Occ=0.000000D+00 E= 1.173092D+00
MO Center= -2.3D-02, -9.5D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.723980 4 C s 159 -15.856416 6 C s
314 -11.469613 12 N s 198 10.841334 8 C s
252 -7.720506 10 C s 343 6.871850 13 O s
281 6.221644 11 C s 133 6.072581 5 C pz
43 -5.983779 2 N s 131 5.447616 5 C px
Vector 181 Occ=0.000000D+00 E= 1.176051D+00
MO Center= -2.4D-01, 1.2D+00, -3.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.668642 2 N s 159 9.851068 6 C s
72 -9.661829 3 O s 101 -7.624624 4 C s
130 -7.642829 5 C s 97 7.241937 4 C s
194 -7.215989 8 C s 103 -7.069865 4 C py
198 6.764915 8 C s 126 -6.628138 5 C s
Vector 182 Occ=0.000000D+00 E= 1.187422D+00
MO Center= 4.2D-01, -8.5D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 6.576300 10 C px 256 6.343616 10 C s
126 5.736025 5 C s 159 -5.384091 6 C s
14 4.727774 1 O s 201 4.423504 8 C pz
198 -4.309034 8 C s 45 3.901444 2 N py
72 -3.791633 3 O s 200 3.760284 8 C py
Vector 183 Occ=0.000000D+00 E= 1.200839D+00
MO Center= 6.8D-01, -3.4D-01, 5.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.621797 6 C s 256 -8.777972 10 C s
314 -7.510005 12 N s 155 -7.378204 6 C s
101 -7.300547 4 C s 200 -6.324037 8 C py
257 -5.901470 10 C px 72 -5.538723 3 O s
194 5.322797 8 C s 201 -4.664864 8 C pz
Vector 184 Occ=0.000000D+00 E= 1.205297D+00
MO Center= 4.6D-01, -8.7D-01, 2.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.399004 10 C s 314 -12.264039 12 N s
200 10.566423 8 C py 252 -10.357871 10 C s
257 9.025715 10 C px 259 7.674545 10 C pz
161 7.477146 6 C py 368 -6.881486 14 O s
159 -5.918818 6 C s 343 5.845158 13 O s
Vector 185 Occ=0.000000D+00 E= 1.208291D+00
MO Center= 6.6D-01, 2.7D-02, 6.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 10.474852 10 C s 194 10.149490 8 C s
281 9.534315 11 C s 198 -8.079837 8 C s
257 7.785238 10 C px 200 7.522812 8 C py
126 -6.199762 5 C s 199 5.901567 8 C px
99 5.806920 4 C py 161 5.613514 6 C py
Vector 186 Occ=0.000000D+00 E= 1.213201D+00
MO Center= 5.3D-02, 6.2D-01, -3.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -11.172464 8 C s 97 10.437358 4 C s
155 8.531531 6 C s 159 -6.904987 6 C s
256 5.648432 10 C s 257 4.808160 10 C px
200 4.766023 8 C py 130 -4.514330 5 C s
161 4.261544 6 C py 43 -4.110104 2 N s
Vector 187 Occ=0.000000D+00 E= 1.226942D+00
MO Center= 8.0D-02, 8.2D-01, 1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.312559 6 C s 198 7.684877 8 C s
97 7.607206 4 C s 281 -6.323714 11 C s
256 -6.161039 10 C s 126 5.557586 5 C s
72 -4.452158 3 O s 257 -4.390447 10 C px
194 -3.964577 8 C s 130 -3.887385 5 C s
Vector 188 Occ=0.000000D+00 E= 1.232800D+00
MO Center= 1.0D-01, -6.7D-02, 2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.759153 1 O s 198 -6.069401 8 C s
45 6.025543 2 N py 155 5.800370 6 C s
195 5.569487 8 C px 252 5.485280 10 C s
256 5.311142 10 C s 314 -5.244598 12 N s
223 -5.004804 9 O s 43 -4.940531 2 N s
Vector 189 Occ=0.000000D+00 E= 1.244835D+00
MO Center= -2.0D-01, -1.7D-02, -2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.035307 8 C s 159 -13.392524 6 C s
72 10.812892 3 O s 283 10.081454 11 C py
252 9.560868 10 C s 194 -9.307585 8 C s
130 -9.163732 5 C s 314 -8.957487 12 N s
14 -8.742335 1 O s 161 8.647674 6 C py
Vector 190 Occ=0.000000D+00 E= 1.258139D+00
MO Center= 1.1D-01, 5.9D-01, -1.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.058953 5 C s 155 -16.181475 6 C s
43 -14.146399 2 N s 281 13.852093 11 C s
252 -7.503952 10 C s 14 5.972470 1 O s
128 -5.806734 5 C py 198 5.199731 8 C s
72 4.981302 3 O s 103 4.635812 4 C py
Vector 191 Occ=0.000000D+00 E= 1.268602D+00
MO Center= 3.4D-02, 2.5D-01, 2.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.317709 5 C s 343 -7.498383 13 O s
155 -7.453149 6 C s 198 7.151998 8 C s
194 6.618958 8 C s 372 6.543956 14 O s
130 -4.782515 5 C s 317 4.677120 12 N pz
99 4.642131 4 C py 252 -4.608736 10 C s
Vector 192 Occ=0.000000D+00 E= 1.281596D+00
MO Center= -8.1D-01, -6.8D-01, -5.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 15.870376 14 O s 343 -11.414897 13 O s
10 -9.674525 1 O s 317 9.666056 12 N pz
14 9.260626 1 O s 315 8.969729 12 N px
368 -8.483677 14 O s 159 7.998650 6 C s
259 -7.266738 10 C pz 252 7.220678 10 C s
Vector 193 Occ=0.000000D+00 E= 1.291265D+00
MO Center= 1.3D-02, 1.4D+00, -2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.330250 10 C s 72 -12.211439 3 O s
68 9.273750 3 O s 45 7.562808 2 N py
97 7.200396 4 C s 43 6.799855 2 N s
223 -6.815181 9 O s 101 -6.571540 4 C s
103 -6.236904 4 C py 126 -5.619798 5 C s
Vector 194 Occ=0.000000D+00 E= 1.294791D+00
MO Center= -1.4D-01, -8.9D-01, 2.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.166877 12 N s 343 -10.068845 13 O s
252 -9.893441 10 C s 256 -8.364024 10 C s
159 6.702754 6 C s 259 -6.506540 10 C pz
43 6.239796 2 N s 339 6.180654 13 O s
281 6.142987 11 C s 14 -5.424893 1 O s
Vector 195 Occ=0.000000D+00 E= 1.310804D+00
MO Center= 1.1D-01, -1.8D-01, 9.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 19.585327 11 C s 252 -14.825269 10 C s
97 -13.779051 4 C s 155 -10.956717 6 C s
72 -10.134954 3 O s 195 -9.120477 8 C px
126 8.134898 5 C s 314 7.986916 12 N s
223 7.832787 9 O s 343 -7.862274 13 O s
Vector 196 Occ=0.000000D+00 E= 1.321861D+00
MO Center= 9.2D-02, 6.4D-01, 1.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.098553 6 C s 155 9.277164 6 C s
314 -8.415606 12 N s 101 8.351223 4 C s
72 7.850716 3 O s 43 -7.707747 2 N s
97 6.900814 4 C s 194 -6.629184 8 C s
195 5.588048 8 C px 45 -5.050866 2 N py
Vector 197 Occ=0.000000D+00 E= 1.331319D+00
MO Center= -8.5D-02, -5.9D-01, 2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.873101 8 C s 126 13.105924 5 C s
97 -12.967735 4 C s 130 -12.685761 5 C s
43 10.891833 2 N s 372 10.693408 14 O s
252 10.413696 10 C s 159 8.887416 6 C s
155 -8.773113 6 C s 256 -8.655352 10 C s
Vector 198 Occ=0.000000D+00 E= 1.336131D+00
MO Center= 4.5D-01, 7.3D-01, 4.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.467369 8 C s 126 7.515967 5 C s
72 6.535157 3 O s 281 -5.806023 11 C s
68 -4.357218 3 O s 314 4.187637 12 N s
43 -3.921403 2 N s 223 -3.848413 9 O s
257 -3.649658 10 C px 160 3.543678 6 C px
Vector 199 Occ=0.000000D+00 E= 1.340488D+00
MO Center= 7.4D-02, 3.2D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 12.737865 13 O s 256 10.967584 10 C s
372 -10.051994 14 O s 103 -9.494309 4 C py
259 9.472583 10 C pz 101 -8.954164 4 C s
257 8.716276 10 C px 72 -8.539431 3 O s
315 -8.543105 12 N px 317 -8.013074 12 N pz
Vector 200 Occ=0.000000D+00 E= 1.363421D+00
MO Center= 7.5D-03, 2.0D-01, 1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -20.921338 11 C s 97 19.992598 4 C s
99 -9.281715 4 C py 314 9.047577 12 N s
283 -7.621985 11 C py 343 -6.037951 13 O s
198 5.447711 8 C s 155 -5.224317 6 C s
161 5.120821 6 C py 339 4.987920 13 O s
Vector 201 Occ=0.000000D+00 E= 1.373667D+00
MO Center= 1.2D-01, 3.6D-01, 1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.690764 6 C s 97 -8.436260 4 C s
101 7.409644 4 C s 159 -7.306205 6 C s
100 -6.044367 4 C pz 127 -5.682240 5 C px
129 -4.582774 5 C pz 99 -4.387817 4 C py
98 -4.355166 4 C px 194 -3.706318 8 C s
Vector 202 Occ=0.000000D+00 E= 1.382344D+00
MO Center= 5.5D-01, -4.0D-01, 3.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.262048 4 C s 155 11.417545 6 C s
126 -10.061830 5 C s 196 -6.785976 8 C py
43 -5.283125 2 N s 72 4.832428 3 O s
157 -4.139438 6 C py 128 3.967519 5 C py
158 -3.295395 6 C pz 259 -3.276741 10 C pz
Vector 203 Occ=0.000000D+00 E= 1.401020D+00
MO Center= 1.0D-01, 4.9D-01, 7.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.977634 4 C s 281 -9.889662 11 C s
159 8.875734 6 C s 314 6.497866 12 N s
253 -6.259139 10 C px 283 5.761756 11 C py
43 -5.657766 2 N s 157 -5.552911 6 C py
256 -5.117633 10 C s 196 -4.967986 8 C py
Vector 204 Occ=0.000000D+00 E= 1.418971D+00
MO Center= 6.5D-01, 2.5D-01, 4.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.759803 6 C s 194 -11.760220 8 C s
196 -8.478325 8 C py 281 8.241780 11 C s
126 -6.682677 5 C s 198 6.224706 8 C s
43 6.089792 2 N s 157 -5.524709 6 C py
223 -5.507697 9 O s 256 -5.166673 10 C s
Vector 205 Occ=0.000000D+00 E= 1.446022D+00
MO Center= 3.4D-01, -1.0D-01, 3.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 24.176451 10 C s 281 -18.671448 11 C s
194 -12.960046 8 C s 97 10.709038 4 C s
126 -8.294206 5 C s 159 6.708202 6 C s
155 5.804076 6 C s 310 -5.008066 12 N s
132 4.159938 5 C py 190 3.999284 8 C s
Vector 206 Occ=0.000000D+00 E= 1.460700D+00
MO Center= 1.1D-01, 5.8D-01, 1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.877245 4 C s 155 11.663409 6 C s
281 -10.598933 11 C s 252 7.292461 10 C s
126 -6.896974 5 C s 159 -5.915248 6 C s
314 -5.766438 12 N s 101 5.194973 4 C s
194 -5.214605 8 C s 310 4.234857 12 N s
Vector 207 Occ=0.000000D+00 E= 1.472101D+00
MO Center= -4.6D-01, 5.0D-01, -5.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.474634 6 C s 101 -8.451245 4 C s
97 7.631842 4 C s 281 -5.285074 11 C s
39 -5.215113 2 N s 103 -5.019130 4 C py
314 -5.033214 12 N s 343 4.862681 13 O s
155 -4.575719 6 C s 194 -4.316949 8 C s
Vector 208 Occ=0.000000D+00 E= 1.488702D+00
MO Center= 6.9D-02, 8.3D-01, 1.4D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.138054 4 C s 281 -16.471314 11 C s
155 12.232504 6 C s 252 11.659974 10 C s
126 -10.398084 5 C s 194 -9.295882 8 C s
99 -7.297975 4 C py 43 -6.324834 2 N s
195 6.179795 8 C px 223 -5.740134 9 O s
Vector 209 Occ=0.000000D+00 E= 1.493791D+00
MO Center= 1.4D-01, 5.1D-01, 4.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -9.388709 10 C s 126 8.732467 5 C s
155 -8.317178 6 C s 194 5.781222 8 C s
281 4.756399 11 C s 283 -4.731005 11 C py
161 -4.233430 6 C py 132 4.007644 5 C py
310 4.013683 12 N s 253 3.533560 10 C px
Vector 210 Occ=0.000000D+00 E= 1.508488D+00
MO Center= -5.6D-01, 6.4D-01, -6.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 15.650901 11 C s 97 -8.026645 4 C s
252 -7.274153 10 C s 99 3.901340 4 C py
43 3.350495 2 N s 198 3.266896 8 C s
130 -2.836367 5 C s 100 2.765901 4 C pz
254 -2.732381 10 C py 39 2.666649 2 N s
Vector 211 Occ=0.000000D+00 E= 1.521874D+00
MO Center= -1.9D-02, 6.2D-02, 8.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.354342 5 C s 155 -7.752886 6 C s
97 -6.821129 4 C s 198 6.021987 8 C s
223 5.983372 9 O s 130 -3.953998 5 C s
195 -3.852447 8 C px 43 3.696703 2 N s
132 3.583898 5 C py 103 -3.204382 4 C py
Vector 212 Occ=0.000000D+00 E= 1.543448D+00
MO Center= -3.3D-01, -1.0D+00, 2.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.870530 4 C s 283 -8.836831 11 C py
159 -8.348875 6 C s 155 6.995554 6 C s
99 -6.148405 4 C py 198 -5.504194 8 C s
39 -5.118324 2 N s 100 -4.943553 4 C pz
253 4.768486 10 C px 101 4.548475 4 C s
Vector 213 Occ=0.000000D+00 E= 1.575036D+00
MO Center= 5.2D-01, 7.9D-01, 7.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.343260 5 C s 198 6.659790 8 C s
314 -3.911478 12 N s 281 3.555846 11 C s
101 3.537825 4 C s 132 3.007906 5 C py
194 3.003162 8 C s 390 -2.923661 15 H s
257 -2.894213 10 C px 160 2.684303 6 C px
Vector 214 Occ=0.000000D+00 E= 1.590268D+00
MO Center= 5.0D-01, -1.4D-01, 4.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.225158 6 C s 194 -10.477682 8 C s
126 -9.711151 5 C s 196 -4.620447 8 C py
39 4.269423 2 N s 157 -4.170922 6 C py
254 3.782690 10 C py 314 3.109742 12 N s
100 2.939229 4 C pz 101 -2.909562 4 C s
Vector 215 Occ=0.000000D+00 E= 1.614107D+00
MO Center= 1.6D-01, 8.3D-01, 7.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.749073 6 C s 281 -6.290375 11 C s
252 5.966882 10 C s 101 -3.921662 4 C s
256 -3.895910 10 C s 194 -3.619258 8 C s
254 3.562658 10 C py 223 -3.209617 9 O s
257 -3.207080 10 C px 310 3.132456 12 N s
Vector 216 Occ=0.000000D+00 E= 1.662008D+00
MO Center= -5.4D-01, 7.3D-01, -6.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.693675 2 N s 194 3.535076 8 C s
198 -3.103699 8 C s 254 -2.879867 10 C py
310 -2.499597 12 N s 159 2.399275 6 C s
252 -2.382082 10 C s 130 2.306013 5 C s
41 -2.242722 2 N py 103 -2.138879 4 C py
Vector 217 Occ=0.000000D+00 E= 1.672362D+00
MO Center= 1.2D+00, -4.2D-01, 7.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.454665 6 C s 200 -4.081640 8 C py
256 -3.842896 10 C s 257 -3.412530 10 C px
253 3.058292 10 C px 314 -2.932927 12 N s
281 -2.846486 11 C s 198 -2.783610 8 C s
170 -2.754044 6 C dxy 130 2.717733 5 C s
Vector 218 Occ=0.000000D+00 E= 1.690944D+00
MO Center= 2.8D-01, -7.0D-01, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 7.847251 12 N s 194 -6.418386 8 C s
254 5.975875 10 C py 281 -5.700983 11 C s
126 -5.477475 5 C s 155 4.388384 6 C s
312 4.214250 12 N py 159 -3.778147 6 C s
101 3.737340 4 C s 252 3.750119 10 C s
Vector 219 Occ=0.000000D+00 E= 1.693916D+00
MO Center= 1.6D-01, 3.5D-01, -2.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 10.814108 11 C s 39 -8.413032 2 N s
155 -8.359107 6 C s 126 6.678297 5 C s
310 -5.395679 12 N s 99 4.774087 4 C py
42 -4.749255 2 N pz 100 -4.182932 4 C pz
254 -4.130291 10 C py 194 3.495554 8 C s
Vector 220 Occ=0.000000D+00 E= 1.720949D+00
MO Center= -9.9D-02, -8.9D-01, 1.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.150741 11 C py 99 6.122363 4 C py
97 -5.326789 4 C s 281 4.922344 11 C s
196 -3.984323 8 C py 310 -3.658078 12 N s
198 -3.488185 8 C s 253 -3.446588 10 C px
223 -2.918977 9 O s 159 2.528014 6 C s
Vector 221 Occ=0.000000D+00 E= 1.747046D+00
MO Center= 1.8D-01, -2.4D-01, 6.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.572620 6 C s 101 -4.338092 4 C s
103 -3.402274 4 C py 41 -3.328238 2 N py
100 3.262840 4 C pz 194 -2.970998 8 C s
310 2.631314 12 N s 126 -2.562793 5 C s
252 2.573528 10 C s 131 -2.097376 5 C px
Vector 222 Occ=0.000000D+00 E= 1.783759D+00
MO Center= 9.9D-02, -1.5D+00, 5.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -3.783257 14 O s 310 3.727509 12 N s
311 -3.596962 12 N px 313 -3.452003 12 N pz
252 3.115496 10 C s 339 3.055793 13 O s
314 -2.659187 12 N s 43 -2.568048 2 N s
281 -2.535406 11 C s 39 2.504501 2 N s
Vector 223 Occ=0.000000D+00 E= 1.795485D+00
MO Center= -5.1D-01, 5.6D-01, -4.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.240553 5 C s 42 3.880466 2 N pz
281 -3.814314 11 C s 155 3.692112 6 C s
99 -3.623230 4 C py 10 3.460842 1 O s
43 2.586176 2 N s 254 2.516254 10 C py
194 -2.345540 8 C s 68 -2.328064 3 O s
Vector 224 Occ=0.000000D+00 E= 1.811075D+00
MO Center= -6.5D-01, 6.6D-01, -8.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.704268 2 N py 252 4.318766 10 C s
68 -4.123037 3 O s 10 3.171485 1 O s
42 2.922662 2 N pz 43 -2.361599 2 N s
100 -2.089397 4 C pz 101 2.045543 4 C s
310 -1.919422 12 N s 159 -1.803398 6 C s
Vector 225 Occ=0.000000D+00 E= 1.831306D+00
MO Center= -2.6D-01, 1.2D+00, -3.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 5.570809 12 N s 126 -5.042378 5 C s
256 -4.817817 10 C s 39 4.761490 2 N s
97 -4.588093 4 C s 310 -4.193262 12 N s
155 3.926943 6 C s 283 2.845495 11 C py
142 -2.808214 5 C dxz 198 2.751119 8 C s
Vector 226 Occ=0.000000D+00 E= 1.839589D+00
MO Center= -2.1D-01, -3.9D-01, -5.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.569440 2 N s 43 -7.209250 2 N s
310 6.899657 12 N s 314 -6.855289 12 N s
159 -6.080538 6 C s 256 5.830716 10 C s
101 3.818927 4 C s 283 3.462928 11 C py
198 -3.165508 8 C s 259 3.108060 10 C pz
Vector 227 Occ=0.000000D+00 E= 1.870471D+00
MO Center= 1.8D-01, 3.9D-01, 5.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.344330 2 N s 159 -4.819519 6 C s
43 -3.387575 2 N s 101 3.114987 4 C s
172 -3.008980 6 C dyy 194 -2.919045 8 C s
142 2.698013 5 C dxz 283 -2.386153 11 C py
313 -2.392114 12 N pz 196 2.367050 8 C py
Vector 228 Occ=0.000000D+00 E= 1.875902D+00
MO Center= -5.9D-01, 1.0D-01, -3.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.853514 12 N s 97 6.751520 4 C s
99 -6.434172 4 C py 283 -6.453321 11 C py
281 -5.535875 11 C s 314 -5.072504 12 N s
155 4.858336 6 C s 256 3.161395 10 C s
159 -2.834075 6 C s 252 -2.464573 10 C s
Vector 229 Occ=0.000000D+00 E= 1.887807D+00
MO Center= 1.5D-01, -5.5D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -5.238623 11 C py 97 4.850127 4 C s
310 -4.531022 12 N s 252 -3.747958 10 C s
39 -3.632104 2 N s 198 3.149165 8 C s
99 -2.789352 4 C py 130 -2.533673 5 C s
253 2.237485 10 C px 43 2.202694 2 N s
Vector 230 Occ=0.000000D+00 E= 1.906396D+00
MO Center= 1.8D-01, -1.4D-01, 3.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.600758 2 N s 310 -6.583237 12 N s
314 5.596335 12 N s 256 -5.234513 10 C s
161 -3.658769 6 C py 257 -3.595243 10 C px
200 -3.362397 8 C py 43 -3.034213 2 N s
223 2.792169 9 O s 287 2.632166 11 C py
Vector 231 Occ=0.000000D+00 E= 1.934033D+00
MO Center= -2.0D-01, 8.5D-01, -2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.048253 2 N s 314 -4.854145 12 N s
97 -4.273868 4 C s 115 -3.691314 4 C dyz
252 3.263953 10 C s 389 3.166469 15 H s
310 3.058168 12 N s 112 -2.977147 4 C dxy
144 -2.951687 5 C dyz 35 -2.839387 2 N s
Vector 232 Occ=0.000000D+00 E= 1.948075D+00
MO Center= -6.8D-02, 2.0D-01, 2.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.789532 4 C s 283 -7.682049 11 C py
99 -5.907488 4 C py 281 -4.356621 11 C s
253 3.958851 10 C px 43 -3.495302 2 N s
143 3.263970 5 C dyy 155 3.084748 6 C s
389 -2.899500 15 H s 39 2.827569 2 N s
Vector 233 Occ=0.000000D+00 E= 2.069085D+00
MO Center= 5.0D-01, -1.3D+00, 6.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.722230 12 N s 198 -3.671253 8 C s
298 3.294186 11 C dyy 194 -2.574862 8 C s
253 2.533251 10 C px 130 2.438674 5 C s
248 -2.385548 10 C s 266 -2.323640 10 C dxx
256 2.247126 10 C s 151 -2.214093 6 C s
Vector 234 Occ=0.000000D+00 E= 2.084292D+00
MO Center= 5.8D-01, 5.2D-02, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.053018 2 N s 122 3.979494 5 C s
298 3.776717 11 C dyy 143 3.642889 5 C dyy
151 -3.414054 6 C s 93 -3.207945 4 C s
169 -3.177954 6 C dxx 389 -2.920907 15 H s
176 2.833677 7 H s 43 -2.599201 2 N s
Vector 235 Occ=0.000000D+00 E= 2.089948D+00
MO Center= -6.5D-01, 1.4D+00, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.659045 10 C s 281 -6.461911 11 C s
126 -5.961001 5 C s 97 4.786542 4 C s
194 -4.466556 8 C s 155 3.895012 6 C s
310 3.510904 12 N s 254 3.018141 10 C py
198 -2.918938 8 C s 176 2.755901 7 H s
Vector 236 Occ=0.000000D+00 E= 2.114392D+00
MO Center= 2.2D-02, -1.4D+00, 3.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.513057 10 C s 281 -3.908680 11 C s
194 -2.984127 8 C s 254 2.997259 10 C py
126 -2.326663 5 C s 155 2.286182 6 C s
97 2.196315 4 C s 39 1.927935 2 N s
314 1.874396 12 N s 159 -1.762962 6 C s
Vector 237 Occ=0.000000D+00 E= 2.213235D+00
MO Center= -3.6D-01, -1.9D-01, -1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.886678 10 C s 198 -6.963005 8 C s
257 5.028976 10 C px 143 4.866012 5 C dyy
389 -4.797026 15 H s 310 4.680852 12 N s
259 4.126532 10 C pz 176 3.477779 7 H s
39 -3.357120 2 N s 287 -3.366220 11 C py
Vector 238 Occ=0.000000D+00 E= 2.236898D+00
MO Center= -1.7D-01, 3.1D-01, -2.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 5.960082 7 H s 143 5.715791 5 C dyy
389 -5.070582 15 H s 171 -4.878111 6 C dxz
281 4.521351 11 C s 151 -4.326955 6 C s
310 -4.233345 12 N s 122 4.078042 5 C s
169 -3.914385 6 C dxx 174 -3.119878 6 C dzz
Vector 239 Occ=0.000000D+00 E= 2.276219D+00
MO Center= -3.7D-01, 2.0D-02, -2.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.922732 7 H s 389 -3.587395 15 H s
143 3.473468 5 C dyy 155 3.395072 6 C s
171 -3.252530 6 C dxz 314 -3.185922 12 N s
126 -3.061899 5 C s 169 -2.661049 6 C dxx
151 -2.516240 6 C s 223 -2.342602 9 O s
Vector 240 Occ=0.000000D+00 E= 2.304020D+00
MO Center= -4.5D-01, -9.3D-02, -2.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.825210 5 C dyy 43 2.740833 2 N s
122 -2.462353 5 C s 389 2.429253 15 H s
176 -2.349079 7 H s 151 2.290353 6 C s
114 2.106154 4 C dyy 169 2.050083 6 C dxx
93 2.031645 4 C s 39 2.017231 2 N s
Vector 241 Occ=0.000000D+00 E= 2.370421D+00
MO Center= 1.7D-01, -8.3D-01, 2.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -4.008517 12 N s 298 3.761965 11 C dyy
159 3.284199 6 C s 195 -3.251288 8 C px
283 3.091273 11 C py 266 -2.987305 10 C dxx
99 2.923217 4 C py 97 -2.809045 4 C s
281 2.790653 11 C s 93 -2.508702 4 C s
Vector 242 Occ=0.000000D+00 E= 2.418456D+00
MO Center= 2.4D-01, -1.9D-01, 2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.777521 6 C s 176 6.015977 7 H s
389 -5.377477 15 H s 170 -4.955804 6 C dxy
298 -4.781575 11 C dyy 126 -4.676322 5 C s
171 -4.620021 6 C dxz 39 4.566087 2 N s
209 -4.523419 8 C dxy 143 4.410938 5 C dyy
Vector 243 Occ=0.000000D+00 E= 2.487727D+00
MO Center= -3.4D-01, -1.2D+00, 1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 5.854413 12 N s 314 -5.836144 12 N s
339 -4.995621 13 O s 368 -5.019031 14 O s
68 -3.865086 3 O s 223 -3.424497 9 O s
39 2.556085 2 N s 194 2.396830 8 C s
252 2.300619 10 C s 312 -2.309904 12 N py
Vector 244 Occ=0.000000D+00 E= 2.502146D+00
MO Center= -5.6D-01, 1.3D+00, -8.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.890859 2 N s 68 -6.640960 3 O s
310 -4.610470 12 N s 10 -4.379006 1 O s
281 3.685797 11 C s 97 -3.609050 4 C s
101 -3.591007 4 C s 70 3.489139 3 O py
198 -3.339938 8 C s 43 -3.265067 2 N s
Vector 245 Occ=0.000000D+00 E= 2.513176D+00
MO Center= -3.0D-01, 9.7D-01, -4.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -3.016863 5 C s 176 -2.905675 7 H s
39 -2.854642 2 N s 10 2.806837 1 O s
113 2.640346 4 C dxz 252 2.529391 10 C s
368 2.525276 14 O s 143 -2.469435 5 C dyy
155 2.408212 6 C s 43 2.374808 2 N s
Vector 246 Occ=0.000000D+00 E= 2.529993D+00
MO Center= 7.1D-01, -1.1D+00, 5.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.408155 14 O s 256 4.902142 10 C s
159 -4.351725 6 C s 209 -4.155617 8 C dxy
223 -3.825266 9 O s 155 3.733094 6 C s
200 3.434728 8 C py 170 -3.364664 6 C dxy
257 3.337712 10 C px 281 3.292615 11 C s
Vector 247 Occ=0.000000D+00 E= 2.551688D+00
MO Center= 4.3D-02, -5.8D-01, -3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 6.205316 13 O s 10 6.149271 1 O s
223 -5.871678 9 O s 281 -5.159309 11 C s
155 4.635908 6 C s 97 4.341416 4 C s
68 -4.292514 3 O s 99 -4.251188 4 C py
195 4.154753 8 C px 313 -4.164262 12 N pz
Vector 248 Occ=0.000000D+00 E= 2.561611D+00
MO Center= -4.1D-01, 5.1D-01, -7.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.484091 1 O s 159 7.179408 6 C s
41 5.136741 2 N py 68 -5.074240 3 O s
101 -4.564683 4 C s 339 -4.242431 13 O s
223 4.140267 9 O s 42 3.823084 2 N pz
13 3.226078 1 O pz 99 -3.214994 4 C py
Vector 249 Occ=0.000000D+00 E= 2.590579D+00
MO Center= 7.8D-01, -1.4D+00, 5.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.721790 9 O s 159 -6.468869 6 C s
368 -3.614057 14 O s 256 3.578591 10 C s
101 3.485020 4 C s 194 -3.397404 8 C s
190 -3.365635 8 C s 252 -3.349152 10 C s
200 3.121702 8 C py 225 2.940931 9 O py
Vector 250 Occ=0.000000D+00 E= 2.668671D+00
MO Center= -1.7D-01, -1.8D+00, 5.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.229970 12 N s 97 3.328749 4 C s
281 -3.184632 11 C s 343 -2.848176 13 O s
372 -2.697414 14 O s 326 2.434330 12 N dxz
256 -2.300555 10 C s 43 -2.190022 2 N s
368 2.087450 14 O s 99 -2.061792 4 C py
Vector 251 Occ=0.000000D+00 E= 2.676453D+00
MO Center= -8.1D-01, 2.0D+00, -1.3D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.544222 2 N s 57 3.404745 2 N dyz
314 3.120781 12 N s 14 -3.051258 1 O s
72 -2.503719 3 O s 97 -1.868023 4 C s
115 -1.868875 4 C dyz 68 1.857793 3 O s
54 1.820118 2 N dxy 114 -1.778280 4 C dyy
Vector 252 Occ=0.000000D+00 E= 2.738863D+00
MO Center= 6.0D-01, 3.7D-01, 7.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.697861 8 C s 130 -3.722396 5 C s
252 3.164492 10 C s 283 3.103225 11 C py
97 -2.730497 4 C s 39 2.498154 2 N s
310 -2.426125 12 N s 99 1.839208 4 C py
372 1.725023 14 O s 101 1.703872 4 C s
Vector 253 Occ=0.000000D+00 E= 2.818554D+00
MO Center= 6.7D-01, 6.1D-01, 6.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.014407 2 N s 97 -2.490905 4 C s
223 1.940809 9 O s 159 -1.889556 6 C s
283 1.836998 11 C py 310 -1.811084 12 N s
198 1.625896 8 C s 101 1.560859 4 C s
314 -1.532491 12 N s 389 -1.538343 15 H s
Vector 254 Occ=0.000000D+00 E= 2.858632D+00
MO Center= 8.4D-01, 1.3D+00, 9.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.458022 7 H s 223 -4.011277 9 O s
155 3.720094 6 C s 97 -3.282438 4 C s
389 3.030368 15 H s 195 2.950707 8 C px
283 2.710206 11 C py 99 2.444970 4 C py
196 -2.359657 8 C py 159 2.342713 6 C s
Vector 255 Occ=0.000000D+00 E= 2.904872D+00
MO Center= 6.8D-01, 4.5D-01, 6.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.121083 5 C s 155 -5.527844 6 C s
128 -3.586665 5 C py 156 2.548752 6 C px
389 2.233632 15 H s 97 -2.192568 4 C s
314 -2.054657 12 N s 252 -1.983669 10 C s
198 -1.952653 8 C s 158 1.870955 6 C pz
Vector 256 Occ=0.000000D+00 E= 2.927550D+00
MO Center= -6.6D-02, 1.5D-01, -5.0D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -5.037683 11 C s 155 4.820301 6 C s
126 -3.184455 5 C s 99 -2.378019 4 C py
176 2.337526 7 H s 389 -2.262133 15 H s
143 2.179493 5 C dyy 161 2.075645 6 C py
151 -2.058832 6 C s 223 -2.039599 9 O s
Vector 257 Occ=0.000000D+00 E= 2.938595D+00
MO Center= 4.8D-01, 2.6D-01, 4.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.057649 12 N s 155 3.018216 6 C s
126 -2.464547 5 C s 156 -1.678261 6 C px
223 -1.640432 9 O s 159 -1.612370 6 C s
176 1.580054 7 H s 158 -1.561302 6 C pz
101 1.488829 4 C s 195 1.369865 8 C px
Vector 258 Occ=0.000000D+00 E= 2.969837D+00
MO Center= 6.1D-01, 3.5D-01, 5.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.210755 6 C s 256 4.581671 10 C s
159 -4.306631 6 C s 126 -4.005741 5 C s
200 2.597926 8 C py 252 2.501900 10 C s
389 -2.476343 15 H s 314 -2.447470 12 N s
194 -2.429572 8 C s 287 -2.427235 11 C py
Vector 259 Occ=0.000000D+00 E= 3.042706D+00
MO Center= 5.4D-03, 1.6D-01, 4.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.092284 5 C s 155 -2.322096 6 C s
314 1.885862 12 N s 252 -1.727205 10 C s
122 -1.641467 5 C s 97 -1.558405 4 C s
343 -1.525916 13 O s 389 1.437278 15 H s
41 1.299715 2 N py 128 -1.256625 5 C py
Vector 260 Occ=0.000000D+00 E= 3.075296D+00
MO Center= 4.5D-01, 4.7D-01, 4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.850706 5 C s 155 -4.576119 6 C s
198 3.292689 8 C s 43 3.184745 2 N s
314 2.944665 12 N s 128 -2.525092 5 C py
97 -2.291548 4 C s 10 2.203197 1 O s
156 1.989780 6 C px 72 -1.957187 3 O s
Vector 261 Occ=0.000000D+00 E= 3.095897D+00
MO Center= 4.2D-01, 5.8D-01, 4.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.281200 10 C s 159 3.533777 6 C s
155 2.451750 6 C s 39 2.194701 2 N s
101 -2.114936 4 C s 281 -1.998027 11 C s
43 1.754723 2 N s 10 1.674165 1 O s
14 -1.591471 1 O s 99 -1.547373 4 C py
Vector 262 Occ=0.000000D+00 E= 3.129928D+00
MO Center= -1.4D-01, 2.6D-01, -1.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.296831 6 C s 43 3.219565 2 N s
101 -3.216437 4 C s 14 -2.839421 1 O s
97 2.663529 4 C s 372 -2.572350 14 O s
155 -1.942565 6 C s 10 1.912517 1 O s
267 -1.761342 10 C dxy 277 -1.647220 11 C s
Vector 263 Occ=0.000000D+00 E= 3.148477D+00
MO Center= 5.2D-01, -1.5D-01, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.907178 9 O s 155 -6.113709 6 C s
198 5.963346 8 C s 126 4.649335 5 C s
372 4.140644 14 O s 130 -3.437423 5 C s
194 2.858643 8 C s 101 2.835355 4 C s
195 -2.731495 8 C px 156 2.665714 6 C px
Vector 264 Occ=0.000000D+00 E= 3.159908D+00
MO Center= 5.4D-01, -8.7D-01, 6.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.256476 12 N s 343 -6.050624 13 O s
339 5.550358 13 O s 223 4.922996 9 O s
198 3.837716 8 C s 126 3.531267 5 C s
101 2.999840 4 C s 281 2.917156 11 C s
159 -2.750967 6 C s 155 -2.561015 6 C s
Vector 265 Occ=0.000000D+00 E= 3.175642D+00
MO Center= -8.2D-02, 5.4D-01, 1.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.207784 6 C s 126 -3.670084 5 C s
194 -2.914458 8 C s 283 -2.710861 11 C py
314 -2.606214 12 N s 72 2.423662 3 O s
128 2.095066 5 C py 97 1.969476 4 C s
99 -1.975090 4 C py 156 -1.922734 6 C px
Vector 266 Occ=0.000000D+00 E= 3.206081D+00
MO Center= -1.3D-01, -8.8D-02, -2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.223993 2 N s 72 -6.849454 3 O s
101 -6.116574 4 C s 314 -5.637482 12 N s
368 -5.135739 14 O s 103 -5.006355 4 C py
372 4.922592 14 O s 223 4.843371 9 O s
68 4.731049 3 O s 10 4.494466 1 O s
Vector 267 Occ=0.000000D+00 E= 3.231641D+00
MO Center= -3.7D-01, 7.8D-01, -8.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.426997 1 O s 10 -8.329319 1 O s
43 -7.286196 2 N s 198 -4.925132 8 C s
45 4.667141 2 N py 72 -4.288636 3 O s
343 3.817762 13 O s 46 3.734289 2 N pz
314 -3.047074 12 N s 339 -2.942447 13 O s
Vector 268 Occ=0.000000D+00 E= 3.235279D+00
MO Center= 9.9D-02, 1.2D+00, -7.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.278595 3 O s 101 6.139635 4 C s
68 -5.996522 3 O s 159 -5.968530 6 C s
45 -5.078884 2 N py 103 4.970112 4 C py
14 -3.938030 1 O s 314 3.917008 12 N s
194 3.605646 8 C s 368 3.507765 14 O s
Vector 269 Occ=0.000000D+00 E= 3.250294D+00
MO Center= -1.6D-01, -4.6D-01, 7.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.225579 14 O s 343 -7.631862 13 O s
368 -6.641653 14 O s 14 5.992005 1 O s
10 -5.380318 1 O s 317 5.215175 12 N pz
339 5.000452 13 O s 315 4.509676 12 N px
155 -3.318240 6 C s 259 -3.209182 10 C pz
Vector 270 Occ=0.000000D+00 E= 3.261254D+00
MO Center= 4.5D-01, -9.2D-01, 6.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 9.496585 13 O s 339 -7.438332 13 O s
372 -6.923944 14 O s 223 6.180329 9 O s
317 -4.778596 12 N pz 10 -4.399485 1 O s
315 -4.368055 12 N px 14 4.146634 1 O s
368 3.909820 14 O s 155 -3.808968 6 C s
Vector 271 Occ=0.000000D+00 E= 3.261645D+00
MO Center= -3.8D-01, 4.8D-01, -2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.755462 3 O s 314 -9.652925 12 N s
43 -8.663925 2 N s 159 -8.203143 6 C s
68 -7.809952 3 O s 101 7.325505 4 C s
368 -5.474679 14 O s 45 -4.923343 2 N py
343 4.670092 13 O s 372 4.165493 14 O s
Vector 272 Occ=0.000000D+00 E= 3.288271D+00
MO Center= 6.0D-01, 5.6D-01, 5.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.072351 9 O s 252 -5.875774 10 C s
198 4.330580 8 C s 72 3.201554 3 O s
97 3.100542 4 C s 195 -2.561164 8 C px
68 -2.512212 3 O s 283 -2.402601 11 C py
372 -2.254616 14 O s 101 2.195825 4 C s
Vector 273 Occ=0.000000D+00 E= 3.296625D+00
MO Center= -6.8D-02, -2.2D-02, 6.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.598567 13 O s 72 -6.601448 3 O s
198 -5.283152 8 C s 314 -4.883504 12 N s
68 4.707301 3 O s 372 -4.713535 14 O s
256 4.398499 10 C s 259 4.306584 10 C pz
317 -4.220805 12 N pz 315 -4.180121 12 N px
Vector 274 Occ=0.000000D+00 E= 3.333848D+00
MO Center= 3.7D-01, 4.1D-01, 3.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.608950 9 O s 252 -4.430199 10 C s
126 3.062441 5 C s 195 -2.882083 8 C px
159 -2.792086 6 C s 314 2.804827 12 N s
10 -2.685649 1 O s 43 -2.552537 2 N s
368 2.204065 14 O s 372 -2.116168 14 O s
Vector 275 Occ=0.000000D+00 E= 3.343484D+00
MO Center= 3.2D-01, 7.5D-01, 4.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 3.714785 8 C s 252 -3.608352 10 C s
198 -2.505188 8 C s 130 2.209694 5 C s
298 -1.875306 11 C dyy 372 -1.877300 14 O s
126 1.834858 5 C s 314 1.721919 12 N s
115 1.678461 4 C dyz 281 -1.683388 11 C s
Vector 276 Occ=0.000000D+00 E= 3.359882D+00
MO Center= 4.0D-01, 2.6D-01, 4.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.156008 4 C s 126 -2.872927 5 C s
159 2.856951 6 C s 43 -2.634004 2 N s
14 2.292160 1 O s 176 2.117229 7 H s
195 1.893262 8 C px 194 -1.836984 8 C s
314 1.749417 12 N s 93 -1.729527 4 C s
Vector 277 Occ=0.000000D+00 E= 3.380115D+00
MO Center= 4.9D-01, 8.8D-01, 5.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.170861 6 C s 194 -6.059036 8 C s
97 4.378728 4 C s 281 -4.365733 11 C s
128 4.156906 5 C py 126 -3.585512 5 C s
198 3.269722 8 C s 256 -2.937518 10 C s
99 -2.879342 4 C py 157 -2.812537 6 C py
Vector 278 Occ=0.000000D+00 E= 3.406294D+00
MO Center= 5.7D-01, 6.6D-01, 6.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.061614 5 C s 159 -5.933851 6 C s
256 4.708708 10 C s 343 4.311974 13 O s
339 -3.279770 13 O s 259 2.951766 10 C pz
314 -2.848908 12 N s 194 2.805684 8 C s
257 2.784149 10 C px 200 2.691171 8 C py
Vector 279 Occ=0.000000D+00 E= 3.448969D+00
MO Center= 9.9D-01, 3.8D-01, 8.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.062270 6 C s 126 5.546180 5 C s
194 4.570456 8 C s 97 -3.530552 4 C s
252 -3.256821 10 C s 281 2.536003 11 C s
128 -2.317075 5 C py 156 2.314930 6 C px
158 2.150522 6 C pz 343 -2.100731 13 O s
Vector 280 Occ=0.000000D+00 E= 3.462993D+00
MO Center= 8.2D-01, -3.4D-02, 6.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.818584 4 C s 339 -2.697788 13 O s
159 2.397179 6 C s 252 -2.142183 10 C s
101 -1.913832 4 C s 157 -1.867124 6 C py
343 1.840392 13 O s 368 1.691935 14 O s
212 -1.614863 8 C dyz 161 1.508995 6 C py
Vector 281 Occ=0.000000D+00 E= 3.488148D+00
MO Center= 2.6D-01, 8.2D-02, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.805188 6 C s 97 2.650633 4 C s
252 -2.378343 10 C s 281 1.956080 11 C s
39 -1.903732 2 N s 122 1.740700 5 C s
126 -1.723268 5 C s 194 -1.729106 8 C s
68 1.648674 3 O s 266 -1.647289 10 C dxx
Vector 282 Occ=0.000000D+00 E= 3.512997D+00
MO Center= 5.0D-01, 2.3D-01, 4.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.355660 11 C s 310 -3.174237 12 N s
194 -2.630577 8 C s 254 -2.404240 10 C py
223 -2.265381 9 O s 339 2.268227 13 O s
159 2.245132 6 C s 101 -2.211821 4 C s
209 -1.868912 8 C dxy 39 1.774322 2 N s
Vector 283 Occ=0.000000D+00 E= 3.522340D+00
MO Center= 6.7D-01, 4.0D-01, 6.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.465195 6 C s 252 -5.097961 10 C s
101 -4.476215 4 C s 97 2.880584 4 C s
194 -2.350311 8 C s 39 -2.328194 2 N s
314 2.086076 12 N s 209 -2.009177 8 C dxy
170 -1.933678 6 C dxy 131 -1.856638 5 C px
Vector 284 Occ=0.000000D+00 E= 3.542689D+00
MO Center= 1.1D-01, 9.9D-01, 2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.199409 5 C s 252 -3.745174 10 C s
100 -3.464059 4 C pz 281 3.397648 11 C s
98 -2.987504 4 C px 97 -2.801075 4 C s
389 -2.021446 15 H s 129 -2.000740 5 C pz
282 1.909791 11 C px 283 -1.692506 11 C py
Vector 285 Occ=0.000000D+00 E= 3.558014D+00
MO Center= 7.3D-01, 1.6D-01, 5.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.302271 11 C s 97 -4.662437 4 C s
194 4.039430 8 C s 195 -3.204211 8 C px
253 -3.106526 10 C px 252 -3.009400 10 C s
283 2.700324 11 C py 256 -2.647272 10 C s
99 2.343261 4 C py 254 -2.273344 10 C py
Vector 286 Occ=0.000000D+00 E= 3.574180D+00
MO Center= 3.9D-01, 3.4D-01, 3.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.946930 4 C s 126 -5.731422 5 C s
281 -3.904694 11 C s 155 3.700382 6 C s
128 3.387450 5 C py 159 2.852666 6 C s
194 -2.649667 8 C s 156 -2.552884 6 C px
256 -2.419551 10 C s 209 2.354092 8 C dxy
Vector 287 Occ=0.000000D+00 E= 3.601325D+00
MO Center= 1.9D-01, 1.2D-01, 1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 7.993162 11 C s 97 -5.676625 4 C s
194 4.334497 8 C s 99 2.996225 4 C py
252 -2.986352 10 C s 155 -2.868688 6 C s
283 2.712361 11 C py 198 -2.481711 8 C s
257 2.336922 10 C px 159 -2.195338 6 C s
Vector 288 Occ=0.000000D+00 E= 3.627510D+00
MO Center= 2.4D-02, 5.4D-01, 3.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.432476 8 C s 252 -3.963458 10 C s
155 -2.948609 6 C s 314 2.585602 12 N s
253 -2.261559 10 C px 281 1.965161 11 C s
99 1.646327 4 C py 195 -1.526228 8 C px
159 1.446676 6 C s 343 -1.448709 13 O s
Vector 289 Occ=0.000000D+00 E= 3.637150D+00
MO Center= 4.8D-01, 7.4D-01, 6.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.926843 6 C s 161 -2.601195 6 C py
281 2.572013 11 C s 126 -2.289806 5 C s
198 -2.285718 8 C s 128 2.124475 5 C py
159 2.126549 6 C s 130 1.964416 5 C s
158 -1.881955 6 C pz 283 1.754165 11 C py
Vector 290 Occ=0.000000D+00 E= 3.660549D+00
MO Center= 1.9D-01, -5.1D-02, 1.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.095686 4 C s 281 -4.475183 11 C s
99 -3.109106 4 C py 194 2.937146 8 C s
198 -2.930581 8 C s 159 -2.382600 6 C s
196 2.126732 8 C py 130 2.017411 5 C s
157 2.005627 6 C py 283 -1.978489 11 C py
Vector 291 Occ=0.000000D+00 E= 3.673617D+00
MO Center= 1.2D-01, 2.9D-01, 2.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.277116 10 C s 281 -7.081153 11 C s
97 5.592420 4 C s 194 -5.320235 8 C s
126 -3.486667 5 C s 155 3.063968 6 C s
172 -2.575994 6 C dyy 254 2.516245 10 C py
122 2.429928 5 C s 389 -2.415962 15 H s
Vector 292 Occ=0.000000D+00 E= 3.688578D+00
MO Center= 2.6D-01, 4.4D-01, 2.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.269699 11 C s 254 -2.547012 10 C py
176 -2.446053 7 H s 310 -2.368573 12 N s
253 2.039279 10 C px 151 1.995955 6 C s
122 -1.896288 5 C s 255 1.878728 10 C pz
267 1.851282 10 C dxy 169 1.806536 6 C dxx
Vector 293 Occ=0.000000D+00 E= 3.728784D+00
MO Center= 4.3D-01, 3.4D-01, 4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.350091 4 C s 281 -4.314073 11 C s
252 3.714611 10 C s 283 -3.410346 11 C py
159 -3.067512 6 C s 126 -3.028030 5 C s
256 2.717615 10 C s 267 2.537030 10 C dxy
155 2.523991 6 C s 99 -2.504712 4 C py
Vector 294 Occ=0.000000D+00 E= 3.792845D+00
MO Center= -1.1D-01, 4.0D-01, 1.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.988996 15 H s 256 3.577488 10 C s
159 -3.502864 6 C s 143 -3.381741 5 C dyy
200 2.910609 8 C py 161 2.850010 6 C py
257 2.826008 10 C px 283 -2.739071 11 C py
281 -2.558726 11 C s 126 2.334812 5 C s
Vector 295 Occ=0.000000D+00 E= 3.802131D+00
MO Center= 3.9D-01, 1.4D-01, 3.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.806696 4 C s 194 -4.170062 8 C s
283 -4.081069 11 C py 99 -3.521498 4 C py
155 2.839032 6 C s 281 -2.746394 11 C s
267 2.705296 10 C dxy 156 -2.436180 6 C px
253 2.373492 10 C px 161 -2.282927 6 C py
Vector 296 Occ=0.000000D+00 E= 3.813270D+00
MO Center= -9.4D-02, 5.6D-01, -4.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.367837 11 C s 198 2.903595 8 C s
155 2.872558 6 C s 151 -2.770086 6 C s
176 2.773975 7 H s 252 -2.769278 10 C s
130 -2.219074 5 C s 126 -2.088001 5 C s
159 -2.069956 6 C s 97 -1.898074 4 C s
Vector 297 Occ=0.000000D+00 E= 3.855564D+00
MO Center= 2.4D-01, 5.9D-01, 2.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.301215 6 C s 114 -2.603255 4 C dyy
159 -2.528112 6 C s 283 2.538042 11 C py
101 2.437760 4 C s 209 2.041276 8 C dxy
126 -2.010803 5 C s 95 1.983592 4 C py
277 1.991904 11 C s 72 1.881675 3 O s
Vector 298 Occ=0.000000D+00 E= 3.907117D+00
MO Center= -1.2D-01, 6.1D-03, -6.9D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.595818 10 C s 281 -9.273968 11 C s
97 7.629468 4 C s 194 -7.261444 8 C s
126 -6.658969 5 C s 155 6.185287 6 C s
254 3.913871 10 C py 159 3.756687 6 C s
128 2.874494 5 C py 101 -2.815446 4 C s
Vector 299 Occ=0.000000D+00 E= 3.923259D+00
MO Center= 4.2D-01, 2.0D-01, 5.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.592186 10 C s 126 -3.167258 5 C s
281 -2.722099 11 C s 389 -2.718888 15 H s
143 2.610253 5 C dyy 194 -2.214998 8 C s
97 2.018320 4 C s 144 1.773150 5 C dyz
112 1.715160 4 C dxy 254 1.712317 10 C py
Vector 300 Occ=0.000000D+00 E= 3.951713D+00
MO Center= 1.0D+00, 1.6D+00, 1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.492354 8 C s 130 -2.861554 5 C s
101 1.993162 4 C s 126 1.862076 5 C s
159 -1.547820 6 C s 100 -1.476495 4 C pz
43 -1.422792 2 N s 257 -1.142696 10 C px
102 1.089926 4 C px 171 1.079617 6 C dxz
Vector 301 Occ=0.000000D+00 E= 3.960236D+00
MO Center= 7.2D-01, 4.4D-01, 6.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 4.644279 6 C dxy 176 -4.307773 7 H s
155 -4.182270 6 C s 281 3.421133 11 C s
171 3.208622 6 C dxz 254 -2.477392 10 C py
209 2.368831 8 C dxy 101 -2.236930 4 C s
161 2.203773 6 C py 173 2.152945 6 C dyz
Vector 302 Occ=0.000000D+00 E= 3.977641D+00
MO Center= 2.4D-01, 7.5D-01, 3.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.099951 5 C s 97 -7.093245 4 C s
155 -6.316547 6 C s 281 5.962145 11 C s
122 -4.995654 5 C s 143 -4.766955 5 C dyy
389 4.695309 15 H s 176 -3.933947 7 H s
151 3.565976 6 C s 252 -3.010305 10 C s
Vector 303 Occ=0.000000D+00 E= 4.004533D+00
MO Center= 9.2D-01, 1.8D+00, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.524780 6 C s 155 3.301466 6 C s
126 -2.582142 5 C s 194 -2.530519 8 C s
281 -2.113961 11 C s 101 -1.983596 4 C s
252 1.867786 10 C s 97 1.539745 4 C s
209 1.438913 8 C dxy 170 1.410198 6 C dxy
Vector 304 Occ=0.000000D+00 E= 4.069022D+00
MO Center= 4.6D-01, 1.6D-01, 4.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.100524 4 C s 298 -3.974134 11 C dyy
97 -3.907541 4 C s 277 -3.421448 11 C s
281 3.093698 11 C s 151 3.019921 6 C s
114 2.805527 4 C dyy 172 2.620740 6 C dyy
198 2.517222 8 C s 266 2.471032 10 C dxx
Vector 305 Occ=0.000000D+00 E= 4.120277D+00
MO Center= 7.2D-01, 1.5D-01, 5.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.561179 15 H s 97 3.426714 4 C s
252 -3.252649 10 C s 143 -3.182555 5 C dyy
171 2.757260 6 C dxz 176 -2.709813 7 H s
170 2.397403 6 C dxy 209 2.255888 8 C dxy
101 -1.985868 4 C s 223 -1.794973 9 O s
Vector 306 Occ=0.000000D+00 E= 4.149067D+00
MO Center= 7.9D-01, 1.4D+00, 9.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.754342 4 C s 256 3.215770 10 C s
126 -2.900106 5 C s 200 2.436840 8 C py
194 2.389856 8 C s 161 2.326158 6 C py
281 -2.265301 11 C s 257 2.234062 10 C px
252 -2.011327 10 C s 209 -1.729453 8 C dxy
Vector 307 Occ=0.000000D+00 E= 4.214372D+00
MO Center= 9.9D-01, 1.5D+00, 1.2D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.913107 6 C s 159 -5.940715 6 C s
126 -4.511797 5 C s 127 -4.374628 5 C px
157 4.322125 6 C py 198 -3.762616 8 C s
101 3.706923 4 C s 156 -3.517097 6 C px
99 -3.439190 4 C py 129 -3.152258 5 C pz
Vector 308 Occ=0.000000D+00 E= 4.244594D+00
MO Center= 1.0D+00, 6.5D-01, 9.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.181642 7 H s 159 3.294391 6 C s
171 -3.163055 6 C dxz 252 2.763654 10 C s
389 -2.626812 15 H s 101 -2.557173 4 C s
194 2.523034 8 C s 281 -2.501752 11 C s
143 2.234422 5 C dyy 122 2.210182 5 C s
Vector 309 Occ=0.000000D+00 E= 4.298227D+00
MO Center= 1.6D-01, 5.6D-01, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 3.984103 11 C dyy 115 -3.351316 4 C dyz
209 3.038203 8 C dxy 170 2.848592 6 C dxy
198 2.808180 8 C s 281 2.794336 11 C s
277 2.595061 11 C s 151 -2.569747 6 C s
172 -2.568740 6 C dyy 266 -2.502888 10 C dxx
Vector 310 Occ=0.000000D+00 E= 4.381914D+00
MO Center= -5.4D-01, -1.1D+00, -3.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.196490 11 C py 99 2.815199 4 C py
198 -2.501452 8 C s 97 -2.083564 4 C s
253 -1.781273 10 C px 281 1.725781 11 C s
343 1.704153 13 O s 317 -1.598689 12 N pz
372 -1.585374 14 O s 101 -1.529220 4 C s
Vector 311 Occ=0.000000D+00 E= 4.418417D+00
MO Center= -8.0D-01, 8.0D-01, -9.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.849381 6 C s 101 -6.816165 4 C s
103 -3.401765 4 C py 131 -3.235189 5 C px
72 -2.740477 3 O s 104 -2.648191 4 C pz
45 2.495113 2 N py 133 -2.259723 5 C pz
130 -2.073532 5 C s 256 -2.009357 10 C s
Vector 312 Occ=0.000000D+00 E= 4.510795D+00
MO Center= -2.5D-02, 3.7D-01, 9.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.620673 11 C s 126 3.417345 5 C s
97 2.209443 4 C s 277 1.585409 11 C s
176 -1.242467 7 H s 223 1.229257 9 O s
249 1.192515 10 C px 93 -1.152131 4 C s
132 1.063201 5 C py 122 -1.017527 5 C s
Vector 313 Occ=0.000000D+00 E= 4.589277D+00
MO Center= -2.2D-01, -8.0D-01, 1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.071198 4 C s 389 -2.708221 15 H s
198 2.643009 8 C s 143 2.301283 5 C dyy
159 -2.137032 6 C s 97 2.033487 4 C s
176 1.971517 7 H s 103 1.869311 4 C py
252 -1.694752 10 C s 133 1.680753 5 C pz
Vector 314 Occ=0.000000D+00 E= 4.677162D+00
MO Center= -6.3D-01, 1.4D+00, -8.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.943947 2 N s 126 -2.038740 5 C s
122 1.779994 5 C s 252 1.687842 10 C s
101 1.672444 4 C s 114 -1.606718 4 C dyy
248 -1.586043 10 C s 93 -1.542513 4 C s
298 1.389803 11 C dyy 266 -1.332865 10 C dxx
Vector 315 Occ=0.000000D+00 E= 4.741328D+00
MO Center= 1.6D-01, -1.6D-01, 3.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.710320 15 H s 176 -3.204032 7 H s
143 -2.960932 5 C dyy 97 -2.521975 4 C s
171 2.366946 6 C dxz 310 -1.928332 12 N s
93 1.875284 4 C s 144 -1.781234 5 C dyz
101 1.621300 4 C s 159 -1.618852 6 C s
Vector 316 Occ=0.000000D+00 E= 4.807153D+00
MO Center= -4.9D-01, 1.3D+00, -5.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.060394 5 C s 159 2.020536 6 C s
256 -1.537602 10 C s 298 -1.113566 11 C dyy
257 -1.081365 10 C px 48 1.070044 2 N dxy
54 -0.994883 2 N dxy 99 -0.962457 4 C py
132 0.949261 5 C py 283 -0.946141 11 C py
Vector 317 Occ=0.000000D+00 E= 4.826340D+00
MO Center= 9.0D-01, 6.8D-01, 1.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.205812 6 C s 194 1.605526 8 C s
177 -1.359966 7 H s 160 1.334548 6 C px
389 1.324969 15 H s 130 1.227860 5 C s
200 -1.228961 8 C py 126 1.210982 5 C s
201 -1.198963 8 C pz 176 -1.116888 7 H s
Vector 318 Occ=0.000000D+00 E= 4.853170D+00
MO Center= -3.2D-01, -5.6D-01, -4.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.497416 10 C s 256 2.229235 10 C s
281 -2.136060 11 C s 200 1.551805 8 C py
257 1.548027 10 C px 159 -1.345316 6 C s
283 1.276436 11 C py 310 -1.225157 12 N s
143 -1.165369 5 C dyy 161 1.109474 6 C py
Vector 319 Occ=0.000000D+00 E= 4.862865D+00
MO Center= -7.5D-01, 1.1D+00, -9.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.055927 10 C s 281 -2.509095 11 C s
126 -2.072416 5 C s 310 -1.519346 12 N s
155 1.509831 6 C s 39 1.306772 2 N s
389 -1.099619 15 H s 128 1.068173 5 C py
97 1.026800 4 C s 122 0.974137 5 C s
Vector 320 Occ=0.000000D+00 E= 4.894599D+00
MO Center= -4.1D-01, -1.7D+00, 2.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.819010 11 C s 97 -3.147229 4 C s
252 -2.767546 10 C s 155 -2.467019 6 C s
126 1.607259 5 C s 254 -1.484762 10 C py
223 1.394608 9 O s 198 1.231358 8 C s
196 1.180497 8 C py 209 1.172251 8 C dxy
Vector 321 Occ=0.000000D+00 E= 4.987250D+00
MO Center= -2.6D-01, 2.1D-01, -8.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.907665 12 N s 72 1.803036 3 O s
281 -1.484720 11 C s 45 -1.469387 2 N py
298 1.473808 11 C dyy 95 1.423776 4 C py
326 1.313106 12 N dxz 268 -1.288058 10 C dxz
14 -1.260042 1 O s 277 1.258669 11 C s
Vector 322 Occ=0.000000D+00 E= 5.003462D+00
MO Center= -3.8D-01, -1.5D+00, 1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.670436 13 O s 372 -2.032662 14 O s
317 -1.722444 12 N pz 315 -1.708487 12 N px
97 1.444874 4 C s 43 -1.225778 2 N s
328 -1.220181 12 N dyz 314 -1.196893 12 N s
252 1.110529 10 C s 256 1.102559 10 C s
Vector 323 Occ=0.000000D+00 E= 5.018017D+00
MO Center= -5.1D-01, 1.2D+00, -8.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.839575 8 C s 343 -1.275882 13 O s
130 -1.230628 5 C s 14 -1.104421 1 O s
97 -1.024159 4 C s 161 0.987438 6 C py
317 0.938096 12 N pz 39 0.895078 2 N s
131 -0.871806 5 C px 195 -0.824128 8 C px
Vector 324 Occ=0.000000D+00 E= 5.039058D+00
MO Center= -1.1D+00, 2.0D+00, -1.7D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 1.540124 10 C s 281 -1.337130 11 C s
155 1.229130 6 C s 198 -1.153319 8 C s
7 -1.065771 1 O px 44 1.014916 2 N px
126 -0.979752 5 C s 130 0.880672 5 C s
3 0.850693 1 O px 65 -0.846983 3 O px
Vector 325 Occ=0.000000D+00 E= 5.042922D+00
MO Center= -5.3D-01, -5.5D-01, -2.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 5.109284 10 C s 198 -4.499003 8 C s
257 4.156869 10 C px 259 3.596752 10 C pz
159 -3.262296 6 C s 315 -2.946846 12 N px
372 -2.897137 14 O s 72 -2.773868 3 O s
45 2.697386 2 N py 14 2.494557 1 O s
Vector 326 Occ=0.000000D+00 E= 5.048261D+00
MO Center= -6.6D-01, -3.9D-01, -4.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.645303 8 C s 159 -1.968320 6 C s
200 1.886817 8 C py 281 1.755574 11 C s
130 -1.671645 5 C s 14 -1.636928 1 O s
314 -1.580372 12 N s 160 -1.248571 6 C px
43 1.131082 2 N s 258 -1.096372 10 C py
Vector 327 Occ=0.000000D+00 E= 5.053877D+00
MO Center= -7.1D-01, -1.9D+00, -6.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.983647 6 C s 256 -2.154341 10 C s
257 -1.962469 10 C px 97 1.653822 4 C s
14 1.529377 1 O s 287 1.492787 11 C py
281 -1.416342 11 C s 283 -1.421537 11 C py
45 1.409099 2 N py 200 -1.319247 8 C py
Vector 328 Occ=0.000000D+00 E= 5.067093D+00
MO Center= -1.6D-01, -7.0D-01, 1.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.426348 8 C s 130 -2.266098 5 C s
314 -2.042220 12 N s 43 -1.842881 2 N s
101 1.736976 4 C s 281 -1.707103 11 C s
159 -1.679467 6 C s 97 1.458798 4 C s
194 -1.231684 8 C s 343 1.234366 13 O s
Vector 329 Occ=0.000000D+00 E= 5.085582D+00
MO Center= -5.5D-01, 1.1D+00, -8.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.205931 8 C s 101 3.445408 4 C s
256 -3.354257 10 C s 130 -3.055817 5 C s
257 -2.429383 10 C px 259 -2.280571 10 C pz
43 2.136840 2 N s 57 1.855749 2 N dyz
102 1.851042 4 C px 115 -1.809070 4 C dyz
Vector 330 Occ=0.000000D+00 E= 5.111094D+00
MO Center= 1.3D+00, -9.3D-01, 8.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.391359 6 C s 201 -1.888926 8 C pz
198 -1.541271 8 C s 257 -1.522411 10 C px
161 -1.468731 6 C py 200 -1.450520 8 C py
256 -1.294716 10 C s 314 -1.254514 12 N s
130 1.224055 5 C s 252 -1.198370 10 C s
Vector 331 Occ=0.000000D+00 E= 5.147833D+00
MO Center= 8.8D-01, 1.3D+00, 9.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.523994 5 C dyy 151 -2.133262 6 C s
169 -1.954197 6 C dxx 171 -1.898264 6 C dxz
122 1.815110 5 C s 314 -1.688818 12 N s
152 1.588239 6 C px 256 1.531276 10 C s
259 1.475214 10 C pz 123 1.425030 5 C px
Vector 332 Occ=0.000000D+00 E= 5.186592D+00
MO Center= -2.6D-01, -1.5D+00, 2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.093436 12 N s 314 -5.740873 12 N s
281 -3.613879 11 C s 155 3.193761 6 C s
126 -2.962779 5 C s 39 2.682581 2 N s
194 -2.624894 8 C s 43 -2.558092 2 N s
343 2.448255 13 O s 248 -2.192811 10 C s
Vector 333 Occ=0.000000D+00 E= 5.230212D+00
MO Center= -5.1D-01, 1.4D+00, -8.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.519117 2 N s 281 -3.521607 11 C s
43 -3.472042 2 N s 126 -3.394927 5 C s
93 -3.318580 4 C s 114 -2.728882 4 C dyy
252 2.524960 10 C s 100 2.356523 4 C pz
159 2.330524 6 C s 298 2.168564 11 C dyy
Vector 334 Occ=0.000000D+00 E= 5.349037D+00
MO Center= 5.6D-01, -1.5D+00, 5.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 3.572553 10 C s 200 3.173686 8 C py
161 2.809606 6 C py 257 2.773138 10 C px
159 -2.737798 6 C s 155 2.483075 6 C s
201 1.904815 8 C pz 126 -1.779011 5 C s
196 -1.745333 8 C py 157 -1.706676 6 C py
Vector 335 Occ=0.000000D+00 E= 5.430076D+00
MO Center= -2.1D-01, -1.9D+00, 4.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 2.409360 12 N dxz 155 -1.661202 6 C s
198 1.661978 8 C s 312 -1.633529 12 N py
327 -1.379845 12 N dyy 268 -1.264687 10 C dxz
254 -1.234783 10 C py 101 1.222884 4 C s
57 -1.191537 2 N dyz 194 1.113881 8 C s
Vector 336 Occ=0.000000D+00 E= 5.458711D+00
MO Center= 1.9D-01, -8.1D-01, 1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.381202 10 C dxy 196 2.247215 8 C py
155 -2.116645 6 C s 253 2.114441 10 C px
283 -1.980214 11 C py 126 1.835171 5 C s
325 1.823810 12 N dxy 270 1.812912 10 C dyz
328 1.760980 12 N dyz 157 1.694192 6 C py
Vector 337 Occ=0.000000D+00 E= 5.469517D+00
MO Center= -5.0D-01, 1.0D+00, -6.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 3.040422 2 N dyz 97 -2.555503 4 C s
283 2.392349 11 C py 281 2.188848 11 C s
99 2.166059 4 C py 253 -1.769124 10 C px
114 -1.750675 4 C dyy 256 1.664523 10 C s
279 1.637088 11 C py 161 1.555201 6 C py
Vector 338 Occ=0.000000D+00 E= 5.476810D+00
MO Center= -9.7D-01, 1.7D+00, -1.4D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.684219 4 C dyz 56 -2.020386 2 N dyy
58 1.887673 2 N dzz 281 -1.525290 11 C s
113 1.495070 4 C dxz 55 1.309963 2 N dxz
116 1.263051 4 C dzz 8 -1.187896 1 O py
42 1.184092 2 N pz 122 -1.113531 5 C s
Vector 339 Occ=0.000000D+00 E= 6.295248D+00
MO Center= -5.9D-01, -2.0D+00, 2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.383816 12 N s 256 2.133607 10 C s
198 -1.878353 8 C s 314 -1.845524 12 N s
306 -1.817626 12 N s 326 -1.470666 12 N dxz
329 -1.418194 12 N dzz 324 -1.364480 12 N dxx
257 1.181057 10 C px 365 1.177773 14 O px
Vector 340 Occ=0.000000D+00 E= 6.314560D+00
MO Center= -3.1D-01, 1.2D+00, -8.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.065626 2 N s 190 -1.645186 8 C s
35 -1.568902 2 N s 56 -1.510356 2 N dyy
101 1.432648 4 C s 66 -1.421984 3 O py
122 -1.426071 5 C s 277 -1.425399 11 C s
298 -1.395742 11 C dyy 57 -1.357114 2 N dyz
Vector 341 Occ=0.000000D+00 E= 6.355854D+00
MO Center= 1.5D+00, -4.0D-01, 5.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.962175 8 C dxy 176 -2.301122 7 H s
171 2.223174 6 C dxz 191 -2.078377 8 C px
190 -1.842709 8 C s 220 -1.776059 9 O px
192 1.672526 8 C py 208 -1.669871 8 C dxx
314 1.445405 12 N s 212 1.358603 8 C dyz
Vector 342 Occ=0.000000D+00 E= 6.419289D+00
MO Center= -1.1D+00, 2.3D+00, -1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.959172 2 N py 14 1.512499 1 O s
99 -1.484765 4 C py 38 1.441968 2 N pz
41 1.389608 2 N py 66 1.335675 3 O py
9 1.294146 1 O pz 72 -1.271752 3 O s
85 -1.153230 3 O dyy 283 -1.117840 11 C py
Vector 343 Occ=0.000000D+00 E= 6.423368D+00
MO Center= -4.1D-01, -2.7D+00, 6.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 1.985202 12 N pz 307 1.634267 12 N px
343 -1.630705 13 O s 328 -1.430912 12 N dyz
313 1.354394 12 N pz 372 1.360403 14 O s
338 1.343987 13 O pz 325 -1.232675 12 N dxy
384 1.185103 14 O dxz 368 1.122569 14 O s
Vector 344 Occ=0.000000D+00 E= 6.724827D+00
MO Center= -1.1D+00, 2.3D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -1.414312 11 C s 19 1.287022 1 O dxy
78 0.836230 3 O dxz 159 -0.782173 6 C s
252 0.741473 10 C s 99 -0.635136 4 C py
25 -0.624358 1 O dxy 126 0.577094 5 C s
101 0.563934 4 C s 22 -0.556709 1 O dyz
Vector 345 Occ=0.000000D+00 E= 6.738484D+00
MO Center= -3.8D-01, -2.8D+00, 7.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.080665 4 C s 155 1.018793 6 C s
283 -1.017235 11 C py 194 -0.986501 8 C s
256 0.791758 10 C s 351 -0.789046 13 O dyz
347 0.702741 13 O dxx 377 -0.687731 14 O dxy
252 -0.682378 10 C s 198 -0.672659 8 C s
Vector 346 Occ=0.000000D+00 E= 6.753263D+00
MO Center= -1.0D+00, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.979303 3 O dxz 19 0.903698 1 O dxy
198 0.730466 8 C s 281 0.711517 11 C s
39 -0.706485 2 N s 99 0.702125 4 C py
130 -0.630689 5 C s 20 -0.611969 1 O dxz
101 -0.526797 4 C s 84 0.507098 3 O dxz
Vector 347 Occ=0.000000D+00 E= 6.776833D+00
MO Center= -4.6D-01, -2.6D+00, 4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.877374 4 C s 281 -1.449107 11 C s
283 -1.298735 11 C py 103 1.040046 4 C py
101 0.949603 4 C s 99 -0.874156 4 C py
253 0.823263 10 C px 377 -0.797049 14 O dxy
198 0.628505 8 C s 200 -0.628485 8 C py
Vector 348 Occ=0.000000D+00 E= 6.796049D+00
MO Center= 2.0D+00, -1.3D+00, 1.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.072007 9 O dyz 232 -0.870251 9 O dxy
343 -0.721647 13 O s 236 0.689677 9 O dzz
281 0.630413 11 C s 252 -0.597358 10 C s
283 0.600171 11 C py 241 -0.585549 9 O dyz
99 0.559057 4 C py 97 -0.523555 4 C s
Vector 349 Occ=0.000000D+00 E= 6.816778D+00
MO Center= -9.1D-01, 2.1D+00, -1.4D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.659288 2 N s 101 -1.155071 4 C s
159 1.082287 6 C s 281 -0.997819 11 C s
78 -0.987271 3 O dxz 99 -0.953361 4 C py
103 -0.791164 4 C py 72 -0.716711 3 O s
314 -0.683782 12 N s 132 0.679731 5 C py
Vector 350 Occ=0.000000D+00 E= 6.825466D+00
MO Center= -5.7D-01, -1.8D+00, 2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.107782 12 N s 256 -1.231805 10 C s
194 -1.123557 8 C s 159 1.114732 6 C s
380 0.979988 14 O dyz 348 -0.932131 13 O dxy
343 -0.877872 13 O s 281 -0.800425 11 C s
254 0.770015 10 C py 101 -0.738945 4 C s
Vector 351 Occ=0.000000D+00 E= 6.833398D+00
MO Center= -6.6D-01, -2.3D+00, 2.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.288228 12 N pz 343 -1.050722 13 O s
368 1.039526 14 O s 311 1.016588 12 N px
348 -0.994220 13 O dxy 380 -0.993263 14 O dyz
339 -0.976035 13 O s 97 0.909338 4 C s
99 -0.863104 4 C py 281 -0.841879 11 C s
Vector 352 Occ=0.000000D+00 E= 6.835372D+00
MO Center= -9.4D-01, 1.2D+00, -1.4D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.451152 2 N py 68 -1.186459 3 O s
10 1.038083 1 O s 256 1.040518 10 C s
252 0.932043 10 C s 99 -0.871389 4 C py
42 0.851154 2 N pz 281 -0.799957 11 C s
22 -0.771982 1 O dyz 126 0.742814 5 C s
Vector 353 Occ=0.000000D+00 E= 6.858919D+00
MO Center= 2.2D+00, -1.2D+00, 1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.477926 8 C dxy 314 -1.261662 12 N s
233 1.072852 9 O dxz 212 1.067270 8 C dyz
235 1.067050 9 O dyz 170 0.996615 6 C dxy
266 -1.000410 10 C dxx 298 0.972076 11 C dyy
248 -0.930795 10 C s 126 0.886370 5 C s
Vector 354 Occ=0.000000D+00 E= 6.928948D+00
MO Center= -1.0D+00, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.461980 11 C s 77 1.316016 3 O dxy
99 1.039788 4 C py 83 -0.943914 3 O dxy
126 -0.916257 5 C s 20 0.808615 1 O dxz
283 0.802827 11 C py 54 -0.617418 2 N dxy
80 -0.604898 3 O dyz 26 -0.600493 1 O dxz
Vector 355 Occ=0.000000D+00 E= 6.943600D+00
MO Center= -3.6D-01, -2.8D+00, 7.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.315606 11 C py 97 1.286024 4 C s
253 0.846851 10 C px 348 0.832981 13 O dxy
194 -0.817486 8 C s 252 -0.735957 10 C s
352 0.710427 13 O dzz 380 0.647804 14 O dyz
99 -0.614994 4 C py 155 0.608765 6 C s
Vector 356 Occ=0.000000D+00 E= 6.964925D+00
MO Center= -1.0D+00, 1.7D+00, -1.5D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.456531 5 C s 97 1.432668 4 C s
281 -1.253366 11 C s 77 1.061428 3 O dxy
252 0.844517 10 C s 159 0.758768 6 C s
83 -0.726532 3 O dxy 19 -0.683995 1 O dxy
20 -0.665404 1 O dxz 98 0.647372 4 C px
Vector 357 Occ=0.000000D+00 E= 6.983658D+00
MO Center= -7.3D-01, -2.2D+00, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.048013 11 C s 252 -2.650027 10 C s
155 -1.527078 6 C s 254 -1.435808 10 C py
126 1.402648 5 C s 97 -1.141060 4 C s
253 1.140182 10 C px 196 1.102644 8 C py
283 -0.822610 11 C py 282 0.816632 11 C px
Vector 358 Occ=0.000000D+00 E= 7.027725D+00
MO Center= 1.9D+00, -1.1D+00, 8.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -1.016738 9 O dyz 233 0.970223 9 O dxz
241 0.749405 9 O dyz 239 -0.705257 9 O dxz
231 -0.697912 9 O dxx 281 0.697969 11 C s
254 -0.656346 10 C py 159 0.608327 6 C s
253 -0.588654 10 C px 212 0.537435 8 C dyz
Vector 359 Occ=0.000000D+00 E= 7.029244D+00
MO Center= -8.9D-01, 2.2D+00, -1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.210269 3 O dyz 155 -1.110039 6 C s
41 -0.875213 2 N py 22 -0.856770 1 O dyz
86 -0.838428 3 O dyz 281 0.773366 11 C s
97 -0.750296 4 C s 99 0.724358 4 C py
10 -0.653059 1 O s 42 -0.638276 2 N pz
Vector 360 Occ=0.000000D+00 E= 7.036025D+00
MO Center= -2.7D-01, -2.6D+00, 6.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.180925 11 C s 97 -0.943150 4 C s
349 -0.920646 13 O dxz 252 -0.870467 10 C s
378 0.755231 14 O dxz 313 0.713070 12 N pz
377 -0.670855 14 O dxy 368 0.623293 14 O s
99 0.606821 4 C py 339 -0.595193 13 O s
Vector 361 Occ=0.000000D+00 E= 7.173603D+00
MO Center= -6.0D-01, -2.1D+00, 2.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.544546 12 N s 281 1.481750 11 C s
314 -1.435205 12 N s 312 -1.336494 12 N py
256 1.224841 10 C s 254 -1.034906 10 C py
377 -0.991655 14 O dxy 99 0.974055 4 C py
39 -0.959673 2 N s 97 -0.962476 4 C s
Vector 362 Occ=0.000000D+00 E= 7.179163D+00
MO Center= -1.0D+00, 1.7D+00, -1.5D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.334426 2 N s 97 -2.282912 4 C s
283 1.846313 11 C py 43 1.564593 2 N s
100 1.517348 4 C pz 252 1.511095 10 C s
42 1.270555 2 N pz 41 -1.172619 2 N py
80 -1.050358 3 O dyz 126 -1.021048 5 C s
Vector 363 Occ=0.000000D+00 E= 7.271320D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.261662 6 C s 155 -1.801142 6 C s
211 -1.567931 8 C dyy 209 1.271450 8 C dxy
210 1.242143 8 C dxz 200 -1.231189 8 C py
256 -1.236306 10 C s 151 1.149314 6 C s
233 -1.097580 9 O dxz 170 1.084619 6 C dxy
Vector 364 Occ=0.000000D+00 E= 7.284083D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.049018 9 O s 252 -4.040704 10 C s
155 -3.184370 6 C s 195 -2.956127 8 C px
208 -2.585574 8 C dxx 194 2.358358 8 C s
224 -2.290484 9 O px 126 2.275918 5 C s
196 2.171128 8 C py 211 -2.068939 8 C dyy
Vector 365 Occ=0.000000D+00 E= 7.380575D+00
MO Center= -9.4D-01, 2.3D+00, -1.5D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.567731 3 O s 10 2.619506 1 O s
43 2.464737 2 N s 198 2.292638 8 C s
256 -2.165684 10 C s 70 -1.757927 3 O py
39 -1.580453 2 N s 41 -1.475479 2 N py
281 -1.409580 11 C s 101 1.399218 4 C s
Vector 366 Occ=0.000000D+00 E= 7.383084D+00
MO Center= -5.3D-01, -2.5D+00, 4.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.125791 14 O s 339 3.018180 13 O s
314 2.749320 12 N s 155 2.131675 6 C s
126 -1.896938 5 C s 312 1.852518 12 N py
198 -1.551177 8 C s 194 -1.514138 8 C s
310 -1.451896 12 N s 223 -1.355645 9 O s
Vector 367 Occ=0.000000D+00 E= 7.410200D+00
MO Center= -6.0D-01, -2.1D+00, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -3.908623 14 O s 339 3.835159 13 O s
313 -2.667214 12 N pz 311 -2.434889 12 N px
68 1.691850 3 O s 41 -1.192191 2 N py
252 1.196791 10 C s 369 -1.197615 14 O px
342 -1.169052 13 O pz 253 1.153199 10 C px
Vector 368 Occ=0.000000D+00 E= 7.431483D+00
MO Center= -1.1D+00, 1.6D+00, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.123529 1 O s 68 -3.870872 3 O s
99 -3.530232 4 C py 41 3.396296 2 N py
281 -3.374247 11 C s 97 2.691728 4 C s
42 2.644644 2 N pz 283 -2.433036 11 C py
13 1.832041 1 O pz 155 1.810592 6 C s
Vector 369 Occ=0.000000D+00 E= 8.567023D+00
MO Center= -3.8D-01, 9.2D-02, -2.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.458146 11 C s 281 3.414232 11 C s
97 3.317983 4 C s 93 3.285352 4 C s
248 2.898473 10 C s 252 2.532461 10 C s
43 -2.370499 2 N s 289 -2.322681 11 C dxx
294 -2.325165 11 C dzz 292 -2.249582 11 C dyy
Vector 370 Occ=0.000000D+00 E= 8.647730D+00
MO Center= 7.7D-01, 1.2D+00, 9.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.889997 5 C s 151 4.468695 6 C s
155 4.070362 6 C s 126 3.605109 5 C s
101 2.483028 4 C s 159 -2.450241 6 C s
137 -2.177031 5 C dyy 134 -2.159347 5 C dxx
139 -2.170058 5 C dzz 168 -2.156060 6 C dzz
Vector 371 Occ=0.000000D+00 E= 8.797057D+00
MO Center= -6.6D-02, 1.6D-01, -3.2D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.787230 4 C s 252 -5.853397 10 C s
248 -4.239308 10 C s 93 4.149571 4 C s
314 3.053988 12 N s 43 -2.494289 2 N s
198 -2.376684 8 C s 260 2.189144 10 C dxx
263 2.186988 10 C dyy 265 2.197150 10 C dzz
Vector 372 Occ=0.000000D+00 E= 8.845870D+00
MO Center= 1.4D+00, -3.5D-01, 8.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.545017 8 C s 190 5.842223 8 C s
202 -2.992354 8 C dxx 205 -2.970529 8 C dyy
207 -2.958430 8 C dzz 198 -2.828396 8 C s
208 -2.652869 8 C dxx 159 -2.629447 6 C s
211 -2.539374 8 C dyy 213 -2.548798 8 C dzz
Vector 373 Occ=0.000000D+00 E= 8.943627D+00
MO Center= 7.9D-01, 9.1D-01, 8.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.145782 6 C s 126 -6.468916 5 C s
159 -4.630496 6 C s 151 3.558797 6 C s
194 -3.515566 8 C s 122 -3.344991 5 C s
256 2.385031 10 C s 101 2.206408 4 C s
169 -2.187676 6 C dxx 281 2.195830 11 C s
Vector 374 Occ=0.000000D+00 E= 9.012900D+00
MO Center= -2.2D-01, 2.2D-01, -8.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.371946 11 C s 97 -8.200526 4 C s
252 -6.912795 10 C s 126 4.203553 5 C s
277 3.484469 11 C s 155 -3.226998 6 C s
43 2.804404 2 N s 93 -2.816310 4 C s
248 -2.799368 10 C s 194 2.574114 8 C s
Vector 375 Occ=0.000000D+00 E= 1.270822D+01
MO Center= -7.6D-01, 9.0D-01, -8.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.031811 2 N s 35 5.850022 2 N s
306 -3.606320 12 N s 310 -3.601386 12 N s
47 -2.767439 2 N dxx 50 -2.747913 2 N dyy
52 -2.758105 2 N dzz 53 -2.253875 2 N dxx
56 -2.249112 2 N dyy 58 -2.248760 2 N dzz
Vector 376 Occ=0.000000D+00 E= 1.271914D+01
MO Center= -5.1D-01, -1.1D+00, -4.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.180355 12 N s 306 5.802115 12 N s
39 4.076920 2 N s 35 3.515641 2 N s
318 -2.754585 12 N dxx 321 -2.764439 12 N dyy
323 -2.755679 12 N dzz 256 2.487118 10 C s
324 -2.286171 12 N dxx 327 -2.289693 12 N dyy
Vector 377 Occ=0.000000D+00 E= 1.778818D+01
MO Center= -3.4D-03, -1.2D+00, 6.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.994071 12 N s 364 4.182100 14 O s
223 -3.996482 9 O s 219 -3.823262 9 O s
368 3.735687 14 O s 43 -3.678507 2 N s
335 3.427580 13 O s 339 3.385644 13 O s
343 -2.883149 13 O s 6 -2.843759 1 O s
Vector 378 Occ=0.000000D+00 E= 1.780520D+01
MO Center= 7.8D-01, -1.7D+00, 6.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 5.616081 12 N s 223 5.473489 9 O s
219 5.126935 9 O s 335 3.622546 13 O s
364 3.617391 14 O s 368 3.460272 14 O s
339 3.279136 13 O s 43 3.195113 2 N s
372 -2.916905 14 O s 343 -2.863216 13 O s
Vector 379 Occ=0.000000D+00 E= 1.783025D+01
MO Center= -1.6D-01, 1.2D+00, -9.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.024538 2 N s 101 -5.091629 4 C s
6 4.794360 1 O s 10 4.605264 1 O s
159 4.348887 6 C s 223 -4.218756 9 O s
64 4.050292 3 O s 219 -3.928581 9 O s
68 3.874112 3 O s 72 -3.813689 3 O s
Vector 380 Occ=0.000000D+00 E= 1.800532D+01
MO Center= -8.6D-01, 8.9D-01, -9.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.454248 3 O s 14 -5.315601 1 O s
68 -5.292017 3 O s 64 -4.672261 3 O s
10 4.523311 1 O s 343 4.059008 13 O s
6 3.996055 1 O s 159 -3.866625 6 C s
45 -3.822317 2 N py 372 -3.681919 14 O s
Vector 381 Occ=0.000000D+00 E= 1.802639D+01
MO Center= -6.4D-01, -1.2D+00, -5.5D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.754220 13 O s 372 -5.931725 14 O s
339 -5.321397 13 O s 72 -4.716237 3 O s
368 4.695974 14 O s 335 -4.565675 13 O s
14 4.164187 1 O s 364 4.079801 14 O s
317 -3.880042 12 N pz 198 -3.802636 8 C s
Vector 382 Occ=0.000000D+00 E= 3.487638D+01
MO Center= 7.1D-01, 6.5D-01, 7.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.401342 4 C s 159 -4.364382 6 C s
155 4.293765 6 C s 151 3.649269 6 C s
314 -3.440423 12 N s 126 3.375613 5 C s
194 3.297915 8 C s 122 3.129894 5 C s
147 -2.699520 6 C s 43 -2.618419 2 N s
Vector 383 Occ=0.000000D+00 E= 3.561041D+01
MO Center= 3.7D-01, -3.8D-01, 1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.423372 8 C s 277 -4.703217 11 C s
281 -4.624953 11 C s 252 -3.706226 10 C s
190 3.124171 8 C s 198 -3.053360 8 C s
273 3.004991 11 C s 186 -2.863920 8 C s
211 -2.388430 8 C dyy 208 -2.223602 8 C dxx
Vector 384 Occ=0.000000D+00 E= 3.571533D+01
MO Center= 4.8D-01, 6.7D-01, 5.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -5.553739 8 C s 126 5.369266 5 C s
198 4.468661 8 C s 122 3.931620 5 C s
281 -3.525869 11 C s 118 -3.013307 5 C s
190 -2.860542 8 C s 277 -2.873476 11 C s
159 2.813274 6 C s 130 -2.689714 5 C s
Vector 385 Occ=0.000000D+00 E= 3.584334D+01
MO Center= 8.6D-01, 4.2D-01, 8.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.917746 6 C s 159 -5.292039 6 C s
126 -4.945146 5 C s 252 -4.761883 10 C s
151 3.668436 6 C s 194 -3.417681 8 C s
147 -3.334499 6 C s 248 -3.176750 10 C s
101 2.748101 4 C s 169 -2.660478 6 C dxx
Vector 386 Occ=0.000000D+00 E= 3.611122D+01
MO Center= -1.8D-01, 6.1D-01, -7.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.511046 4 C s 252 -4.905011 10 C s
93 4.853441 4 C s 89 -3.741480 4 C s
43 -3.254404 2 N s 248 -3.126129 10 C s
111 -2.597325 4 C dxx 116 -2.504241 4 C dzz
114 -2.399526 4 C dyy 105 -2.332242 4 C dxx
Vector 387 Occ=0.000000D+00 E= 3.642063D+01
MO Center= 8.5D-03, 3.0D-01, 1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.249788 11 C s 97 -6.641652 4 C s
252 -6.498941 10 C s 126 4.426676 5 C s
277 3.411468 11 C s 248 -3.375525 10 C s
194 3.161737 8 C s 155 -3.110811 6 C s
122 3.075963 5 C s 93 -2.720602 4 C s
Vector 388 Occ=0.000000D+00 E= 5.101960D+01
MO Center= -6.8D-01, 2.4D-01, -6.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.184415 2 N s 310 -5.261806 12 N s
35 4.185082 2 N s 306 -3.558455 12 N s
31 -3.424453 2 N s 302 2.915679 12 N s
198 2.850026 8 C s 256 -2.614620 10 C s
53 -2.096789 2 N dxx 58 -2.076661 2 N dzz
Vector 389 Occ=0.000000D+00 E= 5.110907D+01
MO Center= -5.9D-01, -4.8D-01, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.404623 12 N s 39 5.693592 2 N s
306 4.127772 12 N s 35 3.489539 2 N s
302 -3.429956 12 N s 31 -2.921065 2 N s
256 2.561581 10 C s 327 -2.188722 12 N dyy
324 -2.108917 12 N dxx 329 -2.061995 12 N dzz
Vector 390 Occ=0.000000D+00 E= 6.749037D+01
MO Center= -6.3D-01, -1.9D+00, 3.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.196294 12 N s 368 4.837112 14 O s
339 3.938772 13 O s 372 -3.900469 14 O s
364 3.600183 14 O s 343 -3.569461 13 O s
43 -3.195335 2 N s 256 -3.013612 10 C s
360 -2.997369 14 O s 335 2.814183 13 O s
Vector 391 Occ=0.000000D+00 E= 6.751346D+01
MO Center= 1.6D+00, -1.1D+00, 7.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.976117 9 O s 219 4.376406 9 O s
314 4.101060 12 N s 43 3.814749 2 N s
215 -3.746453 9 O s 198 3.438958 8 C s
155 -2.511677 6 C s 343 -2.466850 13 O s
214 2.333629 9 O s 339 2.326141 13 O s
Vector 392 Occ=0.000000D+00 E= 6.769183D+01
MO Center= -4.9D-01, 1.1D+00, -1.2D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.136148 2 N s 101 -5.581262 4 C s
10 4.982482 1 O s 159 4.675539 6 C s
14 -4.180059 1 O s 72 -3.900409 3 O s
68 3.780585 3 O s 223 -3.564758 9 O s
6 3.513465 1 O s 103 -3.267596 4 C py
Vector 393 Occ=0.000000D+00 E= 6.830110D+01
MO Center= -7.7D-01, 5.9D-01, -7.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.105210 3 O s 14 -5.425610 1 O s
68 -5.401399 3 O s 343 5.083471 13 O s
159 -4.747969 6 C s 372 -4.489820 14 O s
10 4.168048 1 O s 45 -4.142265 2 N py
339 -3.938947 13 O s 101 3.505571 4 C s
Vector 394 Occ=0.000000D+00 E= 6.840941D+01
MO Center= -6.2D-01, -7.5D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.375410 13 O s 372 -6.274922 14 O s
72 -5.937548 3 O s 339 -5.386014 13 O s
14 5.060029 1 O s 368 4.488606 14 O s
68 4.371159 3 O s 198 -4.314198 8 C s
317 -4.250702 12 N pz 45 3.949510 2 N py
center of mass
--------------
x = -0.02505367 y = -0.04164106 z = -0.03033891
moments of inertia (a.u.)
------------------
3460.852498478641 288.793429321366 -642.524547803735
288.793429321366 1665.542142004275 831.619004965948
-642.524547803735 831.619004965948 3444.495008518343
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.585968 0.292984 0.292984 0.000000
1 0 1 0 1.238387 0.619193 0.619193 -0.000000
1 0 0 1 0.842836 0.421418 0.421418 0.000000
2 2 0 0 -55.935923 -238.179249 -238.179249 420.422575
2 1 1 0 2.851302 70.428684 70.428684 -138.006066
2 1 0 1 -3.050839 -166.090943 -166.090943 329.131046
2 0 2 0 -63.410630 -695.193700 -695.193700 1326.976769
2 0 1 1 8.124133 207.270223 207.270223 -406.416313
2 0 0 2 -56.545386 -242.793336 -242.793336 429.041286
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.684789 3.001639 -4.443134 -0.006312 -0.005721 -0.012727
2 N -1.736593 4.014400 -2.597737 0.002109 -0.004626 0.006431
3 O -1.395008 6.282270 -2.304100 0.001594 0.014488 0.000860
4 C -0.959872 2.352044 -0.527903 0.000602 -0.002731 0.002646
5 C 0.701120 3.296149 1.475546 0.000290 0.004797 0.001619
6 C 2.488434 1.727883 2.368856 0.003303 0.001786 0.003148
7 H 3.961305 2.374046 3.625514 -0.000806 -0.000259 -0.000620
8 C 2.746514 -0.966273 1.529781 -0.001633 0.002197 0.000125
9 O 4.497132 -2.283886 2.096348 0.005915 -0.003973 0.001575
10 C 0.350211 -1.964381 0.167727 0.000243 0.003661 -0.002822
11 C -1.059978 -0.136727 -0.711708 -0.002575 -0.001157 -0.001740
12 N -0.659560 -4.468931 0.874030 0.003258 0.006688 -0.001989
13 O 0.303775 -5.544465 2.665357 0.005402 -0.007864 0.011570
14 O -2.398902 -5.246406 -0.429473 -0.011440 -0.005769 -0.007982
15 H 0.635526 5.282285 1.946659 0.000050 -0.001518 -0.000096
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 73.96 |
----------------------------------------
| WALL | 0.04 | 74.24 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -714.57181575 0.0D+00 0.01527 0.00421 0.00000 0.00000 1207.7
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 1.22173 0.01527
2 Stretch 2 3 1.22355 0.01456
3 Stretch 2 4 1.46372 0.00729
4 Stretch 4 5 1.46497 0.00445
5 Stretch 4 11 1.32165 0.00296
6 Stretch 5 6 1.34415 0.00341
7 Stretch 5 15 1.08074 -0.00150
8 Stretch 6 7 1.08010 -0.00104
9 Stretch 6 8 1.49946 0.00343
10 Stretch 8 9 1.19760 0.00728
11 Stretch 8 10 1.55128 0.00525
12 Stretch 10 11 1.30722 0.00281
13 Stretch 10 12 1.47708 0.00764
14 Stretch 12 13 1.21753 0.01495
15 Stretch 12 14 1.22157 0.01507
16 Bend 1 2 3 126.33062 -0.00092
17 Bend 1 2 4 116.73229 0.00043
18 Bend 2 4 5 120.33540 0.00022
19 Bend 2 4 11 122.17789 -0.00034
20 Bend 3 2 4 116.93362 0.00049
21 Bend 4 5 6 117.78350 0.00018
22 Bend 4 5 15 118.64091 0.00002
23 Bend 4 11 10 133.48538 -0.00006
24 Bend 5 4 11 114.65394 0.00017
25 Bend 5 6 7 121.92619 0.00008
26 Bend 5 6 8 123.16008 -0.00025
27 Bend 6 5 15 122.81345 -0.00017
28 Bend 6 8 9 123.35903 -0.00008
29 Bend 6 8 10 112.75919 -0.00009
30 Bend 7 6 8 114.68261 0.00016
31 Bend 8 10 11 112.34266 0.00011
32 Bend 8 10 12 118.92383 0.00026
33 Bend 9 8 10 123.39476 0.00020
34 Bend 10 12 13 117.70913 0.00063
35 Bend 10 12 14 115.58762 0.00022
36 Bend 11 10 12 123.19025 -0.00032
37 Bend 13 12 14 126.70321 -0.00085
38 Torsion 1 2 4 5 165.79675 0.00005
39 Torsion 1 2 4 11 5.87708 -0.00015
40 Torsion 2 4 5 6 -141.35604 -0.00010
41 Torsion 2 4 5 15 28.93059 0.00003
42 Torsion 2 4 11 10 145.29621 0.00032
43 Torsion 3 2 4 5 -14.83763 0.00004
44 Torsion 3 2 4 11 -174.75730 -0.00016
45 Torsion 4 5 6 7 170.21869 0.00014
46 Torsion 4 5 6 8 -3.96175 0.00012
47 Torsion 4 11 10 8 -5.63187 0.00011
48 Torsion 4 11 10 12 147.70896 0.00032
49 Torsion 5 4 11 10 -15.67457 0.00012
50 Torsion 5 6 8 9 171.22148 -0.00005
51 Torsion 5 6 8 10 -16.55135 0.00019
52 Torsion 6 5 4 11 19.99632 -0.00002
53 Torsion 6 8 10 11 20.84462 -0.00006
54 Torsion 6 8 10 12 -133.75162 -0.00009
55 Torsion 7 6 5 15 0.36646 -0.00002
56 Torsion 7 6 8 9 -3.34383 -0.00007
57 Torsion 7 6 8 10 168.88334 0.00018
58 Torsion 8 6 5 15 -173.81397 -0.00004
59 Torsion 8 10 12 13 6.61501 0.00016
60 Torsion 8 10 12 14 -173.31841 0.00004
61 Torsion 9 8 10 11 -166.93143 0.00015
62 Torsion 9 8 10 12 38.47233 0.00013
63 Torsion 11 4 5 15 -169.71704 0.00011
64 Torsion 11 10 12 13 -145.08155 -0.00001
65 Torsion 11 10 12 14 34.98503 -0.00012
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 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 : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37513E-06
Largest S eigenvalue : 5.37110E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.38D-06 1.63D-06 5.37D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Time after variat. SCF: 1212.6
Time prior to 1st pass: 1212.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250246
Stack Space remaining (MW): 62.26 62256748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -714.5712085976 -1.47D+03 4.43D-04 1.26D-02 1243.7
d= 0,ls=0.0,diis 2 -714.5721864812 -9.78D-04 1.08D-04 1.39D-03 1274.8
d= 0,ls=0.0,diis 3 -714.5721691720 1.73D-05 7.44D-05 1.52D-03 1305.7
d= 0,ls=0.0,diis 4 -714.5722883056 -1.19D-04 3.36D-05 2.84D-04 1336.8
d= 0,ls=0.0,diis 5 -714.5723154466 -2.71D-05 1.16D-05 4.03D-05 1368.0
d= 0,ls=0.0,diis 6 -714.5723192965 -3.85D-06 3.29D-06 1.53D-06 1399.1
d= 0,ls=0.0,diis 7 -714.5723194031 -1.07D-07 1.25D-06 4.00D-07 1430.2
Total DFT energy = -714.572319403086
One electron energy = -2464.953830486443
Coulomb energy = 1088.129371098313
Exchange-Corr. energy = -89.104581482640
Nuclear repulsion energy = 751.356721467684
Numeric. integr. density = 92.000004713792
Total iterative time = 217.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.928298D+01
MO Center= -7.3D-01, 3.3D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552761 3 O s 60 0.464453 3 O s
72 -0.049924 3 O s 68 0.037973 3 O s
43 0.036744 2 N s 101 -0.034336 4 C s
159 0.030505 6 C s
Vector 2 Occ=2.000000D+00 E=-1.928122D+01
MO Center= -1.4D+00, 1.6D+00, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552754 1 O s 2 0.464491 1 O s
14 -0.041903 1 O s 10 0.036669 1 O s
43 0.032741 2 N s
Vector 3 Occ=2.000000D+00 E=-1.927743D+01
MO Center= 2.4D+00, -1.2D+00, 1.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552745 9 O s 215 0.464540 9 O s
223 0.037930 9 O s
Vector 4 Occ=2.000000D+00 E=-1.927658D+01
MO Center= 1.7D-01, -2.9D+00, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552758 13 O s 331 0.464469 13 O s
343 -0.048229 13 O s 339 0.037623 13 O s
314 0.036622 12 N s
Vector 5 Occ=2.000000D+00 E=-1.927416D+01
MO Center= -1.3D+00, -2.8D+00, -2.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552753 14 O s 360 0.464501 14 O s
372 -0.041890 14 O s 368 0.035876 14 O s
314 0.026995 12 N s
Vector 6 Occ=2.000000D+00 E=-1.467044D+01
MO Center= -9.1D-01, 2.1D+00, -1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559283 2 N s 31 0.459236 2 N s
39 0.043527 2 N s
Vector 7 Occ=2.000000D+00 E=-1.466660D+01
MO Center= -3.5D-01, -2.4D+00, 4.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.559286 12 N s 302 0.459237 12 N s
310 0.043074 12 N s
Vector 8 Occ=2.000000D+00 E=-1.039370D+01
MO Center= 1.4D+00, -5.1D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565134 8 C s 186 0.455165 8 C s
194 0.055128 8 C s 190 0.025100 8 C s
Vector 9 Occ=2.000000D+00 E=-1.035734D+01
MO Center= -5.1D-01, 1.2D+00, -2.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564809 4 C s 89 0.454435 4 C s
97 0.063530 4 C s 93 0.031131 4 C s
Vector 10 Occ=2.000000D+00 E=-1.035192D+01
MO Center= 1.8D-01, -1.0D+00, 8.6D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.564201 10 C s 244 0.454060 10 C s
252 0.054059 10 C s 272 0.032096 11 C s
248 0.030804 10 C s 273 0.025922 11 C s
Vector 11 Occ=2.000000D+00 E=-1.034164D+01
MO Center= -5.6D-01, -7.4D-02, -3.8D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.563776 11 C s 273 0.453823 11 C s
281 0.053073 11 C s 277 0.035838 11 C s
243 -0.032368 10 C s 159 -0.029588 6 C s
244 -0.026018 10 C s
Vector 12 Occ=2.000000D+00 E=-1.032119D+01
MO Center= 3.7D-01, 1.7D+00, 7.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564802 5 C s 118 0.454709 5 C s
126 0.045851 5 C s 122 0.031126 5 C s
198 0.026135 8 C s
Vector 13 Occ=2.000000D+00 E=-1.030693D+01
MO Center= 1.3D+00, 9.1D-01, 1.2D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564789 6 C s 147 0.454763 6 C s
155 0.048591 6 C s 159 -0.036517 6 C s
101 0.028909 4 C s 151 0.028495 6 C s
Vector 14 Occ=2.000000D+00 E=-1.322933D+00
MO Center= -9.8D-01, 2.3D+00, -1.6D+00, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.399529 2 N s 6 0.262786 1 O s
64 0.263313 3 O s 10 0.145751 1 O s
68 0.144984 3 O s 31 -0.141092 2 N s
39 0.124102 2 N s 30 -0.093685 2 N s
2 -0.090306 1 O s 60 -0.090440 3 O s
Vector 15 Occ=2.000000D+00 E=-1.318318D+00
MO Center= -4.3D-01, -2.6D+00, 5.4D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.401248 12 N s 335 0.267992 13 O s
364 0.259602 14 O s 339 0.144159 13 O s
302 -0.141229 12 N s 368 0.141421 14 O s
310 0.122837 12 N s 301 -0.093786 12 N s
331 -0.091831 13 O s 360 -0.089056 14 O s
Vector 16 Occ=2.000000D+00 E=-1.158555D+00
MO Center= 2.0D+00, -1.0D+00, 9.8D-01, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.470341 9 O s 223 0.296766 9 O s
190 0.221384 8 C s 215 -0.160129 9 O s
214 -0.103920 9 O s 186 -0.097286 8 C s
220 -0.089117 9 O px 194 0.087809 8 C s
191 0.077314 8 C px 364 -0.077008 14 O s
Vector 17 Occ=2.000000D+00 E=-1.144133D+00
MO Center= -1.0D+00, 2.3D+00, -1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.352471 1 O s 64 -0.353703 3 O s
68 -0.241827 3 O s 10 0.239377 1 O s
37 -0.174255 2 N py 33 -0.120408 2 N py
2 -0.119777 1 O s 60 0.120293 3 O s
38 -0.114273 2 N pz 66 0.088020 3 O py
Vector 18 Occ=2.000000D+00 E=-1.138787D+00
MO Center= -3.8D-01, -2.6D+00, 5.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.348988 13 O s 364 -0.347732 14 O s
339 0.228890 13 O s 368 -0.225814 14 O s
309 0.163265 12 N pz 307 0.141923 12 N px
331 -0.118232 13 O s 360 0.117774 14 O s
305 0.113135 12 N pz 303 0.098382 12 N px
Vector 19 Occ=2.000000D+00 E=-9.828043D-01
MO Center= -3.7D-02, 4.8D-01, 3.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.277258 4 C s 277 0.262978 11 C s
248 0.206449 10 C s 122 0.190835 5 C s
151 0.125558 6 C s 89 -0.100398 4 C s
273 -0.096459 11 C s 190 0.089914 8 C s
223 -0.085136 9 O s 219 -0.080992 9 O s
Vector 20 Occ=2.000000D+00 E=-8.996932D-01
MO Center= -1.6D-01, -2.8D-01, 2.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.320111 10 C s 93 -0.207606 4 C s
122 -0.152368 5 C s 308 0.134971 12 N py
364 -0.116394 14 O s 244 -0.114929 10 C s
314 -0.115486 12 N s 306 0.114209 12 N s
335 -0.105499 13 O s 198 0.095936 8 C s
Vector 21 Occ=2.000000D+00 E=-8.627573D-01
MO Center= 4.0D-01, 1.1D+00, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.319368 6 C s 122 0.219496 5 C s
93 -0.165293 4 C s 277 -0.135094 11 C s
35 -0.125381 2 N s 190 0.119653 8 C s
147 -0.117269 6 C s 6 0.113775 1 O s
155 0.111670 6 C s 43 0.107025 2 N s
Vector 22 Occ=2.000000D+00 E=-7.876672D-01
MO Center= -2.9D-01, -3.3D-01, -3.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.257704 11 C s 306 -0.213297 12 N s
250 0.154156 10 C py 35 -0.148849 2 N s
335 0.149581 13 O s 308 -0.144203 12 N py
95 -0.134777 4 C py 364 0.134663 14 O s
314 0.132458 12 N s 339 0.131037 13 O s
Vector 23 Occ=2.000000D+00 E=-7.425322D-01
MO Center= 3.9D-01, 6.9D-01, 2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.264191 8 C s 122 -0.230643 5 C s
35 0.190193 2 N s 219 -0.147318 9 O s
151 0.138359 6 C s 6 -0.131716 1 O s
223 -0.126746 9 O s 126 -0.113669 5 C s
10 -0.113075 1 O s 64 -0.110160 3 O s
Vector 24 Occ=2.000000D+00 E=-6.726412D-01
MO Center= 2.2D-01, 3.4D-02, 3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.194287 12 N s 151 0.177246 6 C s
248 -0.177033 10 C s 122 -0.168455 5 C s
364 -0.144295 14 O s 256 0.142283 10 C s
368 -0.137512 14 O s 95 -0.134175 4 C py
277 0.134111 11 C s 335 -0.122717 13 O s
Vector 25 Occ=2.000000D+00 E=-6.593433D-01
MO Center= 3.0D-01, 9.5D-02, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.236511 8 C s 93 0.162931 4 C s
277 -0.162410 11 C s 35 -0.156173 2 N s
249 0.144308 10 C px 279 0.137062 11 C py
223 -0.127376 9 O s 219 -0.123632 9 O s
6 0.120107 1 O s 151 -0.118354 6 C s
Vector 26 Occ=2.000000D+00 E=-6.258953D-01
MO Center= -7.2D-01, 1.3D+00, -9.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.219651 3 O s 64 0.203412 3 O s
6 0.193777 1 O s 10 0.190378 1 O s
35 -0.186668 2 N s 38 0.145943 2 N pz
66 0.137079 3 O py 8 -0.132390 1 O py
339 0.128457 13 O s 335 0.126828 13 O s
Vector 27 Occ=2.000000D+00 E=-6.129681D-01
MO Center= -5.3D-01, -1.2D+00, -7.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.198410 14 O s 364 0.192568 14 O s
339 0.148241 13 O s 306 -0.143048 12 N s
367 -0.142057 14 O pz 335 0.137952 13 O s
307 0.133410 12 N px 336 0.130137 13 O px
256 -0.126905 10 C s 308 0.121383 12 N py
Vector 28 Occ=2.000000D+00 E=-6.074855D-01
MO Center= -8.0D-01, 1.5D+00, -1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.274934 2 N px 32 0.173930 2 N px
40 0.167452 2 N px 7 0.152341 1 O px
198 0.151703 8 C s 65 0.148783 3 O px
38 -0.129735 2 N pz 101 0.113792 4 C s
287 0.111370 11 C py 11 0.108812 1 O px
Vector 29 Occ=2.000000D+00 E=-6.016037D-01
MO Center= -3.4D-01, -1.4D+00, 2.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.371895 6 C s 101 -0.249540 4 C s
308 -0.201375 12 N py 252 0.164390 10 C s
256 -0.162309 10 C s 309 -0.145270 12 N pz
103 -0.138385 4 C py 307 0.138675 12 N px
338 -0.132935 13 O pz 365 0.133483 14 O px
Vector 30 Occ=2.000000D+00 E=-5.845725D-01
MO Center= -2.0D-01, 3.9D-01, -2.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.209573 8 C s 68 -0.170682 3 O s
10 0.157024 1 O s 309 -0.153535 12 N pz
159 -0.149078 6 C s 37 0.145510 2 N py
64 -0.144566 3 O s 66 -0.140333 3 O py
6 0.136158 1 O s 339 0.128663 13 O s
Vector 31 Occ=2.000000D+00 E=-5.676442D-01
MO Center= -5.8D-01, -7.2D-01, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.269016 6 C s 339 0.198403 13 O s
368 -0.188962 14 O s 101 -0.185628 4 C s
335 0.169541 13 O s 10 -0.164455 1 O s
364 -0.159597 14 O s 309 -0.150638 12 N pz
68 0.143980 3 O s 66 0.133734 3 O py
Vector 32 Occ=2.000000D+00 E=-5.538979D-01
MO Center= 2.8D-01, -1.4D-01, 3.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.134695 9 O py 307 0.127881 12 N px
256 0.123746 10 C s 368 0.124275 14 O s
159 -0.118194 6 C s 124 0.117305 5 C py
10 -0.112659 1 O s 123 -0.108036 5 C px
339 -0.108191 13 O s 338 -0.103274 13 O pz
Vector 33 Occ=2.000000D+00 E=-5.493740D-01
MO Center= 1.0D+00, 1.9D-01, 6.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.186840 9 O s 220 0.185317 9 O px
223 0.185396 9 O s 192 0.133093 8 C py
124 -0.130530 5 C py 216 0.130097 9 O px
224 0.126042 9 O px 389 -0.109340 15 H s
190 -0.107636 8 C s 101 -0.103687 4 C s
Vector 34 Occ=2.000000D+00 E=-5.100566D-01
MO Center= 1.4D+00, -1.4D-01, 9.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.189629 8 C px 223 -0.167676 9 O s
221 0.165771 9 O py 222 -0.156997 9 O pz
124 -0.129777 5 C py 187 0.124716 8 C px
154 -0.120129 6 C pz 219 -0.119051 9 O s
226 -0.116471 9 O pz 217 0.114838 9 O py
Vector 35 Occ=2.000000D+00 E=-4.911598D-01
MO Center= 1.5D+00, -3.8D-01, 7.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.205193 8 C pz 220 -0.193148 9 O px
222 0.174089 9 O pz 226 0.147597 9 O pz
152 -0.139625 6 C px 224 -0.137566 9 O px
189 0.131931 8 C pz 216 -0.131776 9 O px
197 0.122308 8 C pz 218 0.114071 9 O pz
Vector 36 Occ=2.000000D+00 E=-4.770168D-01
MO Center= 9.3D-01, 1.1D+00, 9.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.167072 7 H s 192 -0.142885 8 C py
389 -0.132379 15 H s 175 0.127482 7 H s
124 -0.123417 5 C py 154 0.118954 6 C pz
256 -0.117114 10 C s 93 0.114270 4 C s
220 -0.107999 9 O px 125 -0.106774 5 C pz
Vector 37 Occ=2.000000D+00 E=-4.292823D-01
MO Center= 3.0D-01, 2.7D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.330003 8 C s 130 -0.214621 5 C s
101 0.187268 4 C s 222 0.183606 9 O pz
159 -0.167541 6 C s 94 0.166401 4 C px
98 0.154435 4 C px 226 0.154248 9 O pz
280 -0.140033 11 C pz 102 0.138079 4 C px
Vector 38 Occ=2.000000D+00 E=-3.769094D-01
MO Center= -4.9D-01, 1.3D+00, -6.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.232167 3 O pz 71 0.213640 3 O pz
63 0.158341 3 O pz 65 0.146978 3 O px
9 0.142939 1 O pz 69 0.133811 3 O px
97 -0.123131 4 C s 336 0.118459 13 O px
280 0.114119 11 C pz 13 0.111013 1 O pz
Vector 39 Occ=2.000000D+00 E=-3.736778D-01
MO Center= 7.0D-02, -1.5D+00, 3.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.242608 14 O py 370 0.217801 14 O py
252 -0.216316 10 C s 256 -0.208116 10 C s
159 0.177935 6 C s 221 -0.172304 9 O py
362 0.166498 14 O py 281 0.155344 11 C s
225 -0.151022 9 O py 257 -0.147682 10 C px
Vector 40 Occ=2.000000D+00 E=-3.718184D-01
MO Center= -7.2D-01, 1.6D+00, -1.2D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.252513 1 O px 11 0.220776 1 O px
65 -0.220240 3 O px 69 -0.196440 3 O px
67 0.183067 3 O pz 3 0.170043 1 O px
71 0.163499 3 O pz 61 -0.147341 3 O px
63 0.123518 3 O pz 126 -0.099342 5 C s
Vector 41 Occ=2.000000D+00 E=-3.647821D-01
MO Center= -4.5D-01, -8.6D-01, 4.4D-04, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.174646 14 O pz 336 0.161732 13 O px
281 0.155359 11 C s 371 0.154904 14 O pz
337 -0.139123 13 O py 340 0.138384 13 O px
365 -0.137799 14 O px 341 -0.124972 13 O py
338 -0.123578 13 O pz 369 -0.121641 14 O px
Vector 42 Occ=2.000000D+00 E=-3.617360D-01
MO Center= -7.4D-01, -3.3D-01, -6.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.313989 8 C s 8 0.222100 1 O py
12 0.203575 1 O py 130 -0.200408 5 C s
337 0.189057 13 O py 341 0.170470 13 O py
365 0.160954 14 O px 9 -0.159385 1 O pz
4 0.150768 1 O py 13 -0.145587 1 O pz
Vector 43 Occ=2.000000D+00 E=-3.529192D-01
MO Center= -4.9D-01, 2.7D-01, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.240050 3 O pz 71 0.219986 3 O pz
8 0.208040 1 O py 336 -0.200180 13 O px
12 0.179893 1 O py 340 -0.174101 13 O px
63 0.162968 3 O pz 337 -0.145940 13 O py
4 0.142069 1 O py 341 -0.139348 13 O py
Vector 44 Occ=2.000000D+00 E=-3.489293D-01
MO Center= 4.0D-01, -1.6D-01, 2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.185226 9 O py 225 0.163796 9 O py
125 0.141157 5 C pz 8 0.133587 1 O py
154 0.131852 6 C pz 217 0.124817 9 O py
12 0.121645 1 O py 278 0.119941 11 C px
366 0.119426 14 O py 336 0.116418 13 O px
Vector 45 Occ=2.000000D+00 E=-3.404079D-01
MO Center= -4.1D-01, -1.5D+00, 9.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.244160 14 O py 370 0.229752 14 O py
367 -0.192668 14 O pz 371 -0.168538 14 O pz
362 0.164574 14 O py 256 -0.159388 10 C s
257 -0.156565 10 C px 363 -0.131200 14 O pz
341 -0.130013 13 O py 337 -0.124267 13 O py
Vector 46 Occ=2.000000D+00 E=-3.100401D-01
MO Center= 4.6D-01, -6.8D-02, 3.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.188240 9 O pz 226 0.167449 9 O pz
94 -0.154606 4 C px 278 -0.149606 11 C px
249 0.135722 10 C px 218 0.127154 9 O pz
98 -0.124752 4 C px 282 -0.119239 11 C px
96 0.117682 4 C pz 100 0.112196 4 C pz
Vector 47 Occ=0.000000D+00 E=-1.922548D-01
MO Center= 8.1D-02, 2.5D-02, 1.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.266197 6 C s 314 -0.237908 12 N s
101 -0.197600 4 C s 278 -0.196539 11 C px
281 0.192286 11 C s 282 -0.189223 11 C px
198 -0.162025 8 C s 280 -0.149881 11 C pz
284 -0.136821 11 C pz 104 -0.135378 4 C pz
Vector 48 Occ=0.000000D+00 E=-1.148099D-01
MO Center= -6.2D-01, 6.3D-01, -7.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.361144 6 C s 40 -0.270391 2 N px
36 -0.244992 2 N px 257 -0.244802 10 C px
256 -0.238756 10 C s 11 0.199692 1 O px
69 0.200406 3 O px 284 -0.193169 11 C pz
198 0.188342 8 C s 65 0.178848 3 O px
Vector 49 Occ=0.000000D+00 E=-1.104465D-01
MO Center= 2.1D-01, -5.7D-01, 4.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.511161 8 C s 256 -0.397333 10 C s
159 0.357817 6 C s 130 -0.307163 5 C s
257 -0.235281 10 C px 131 -0.208942 5 C px
259 -0.201296 10 C pz 197 -0.196482 8 C pz
252 -0.188579 10 C s 129 0.175853 5 C pz
Vector 50 Occ=0.000000D+00 E=-4.320512D-02
MO Center= 7.5D-02, -5.7D-01, 3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 -0.306376 10 C pz 131 0.299109 5 C px
255 -0.277068 10 C pz 43 0.234535 2 N s
162 0.229630 6 C pz 104 0.225272 4 C pz
287 0.222974 11 C py 127 0.219914 5 C px
311 -0.218924 12 N px 133 -0.217263 5 C pz
Vector 51 Occ=0.000000D+00 E=-3.386020D-02
MO Center= 3.9D-01, 6.4D-01, 2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.429318 8 C s 101 1.063424 4 C s
159 -0.991445 6 C s 130 -0.931194 5 C s
102 0.726981 4 C px 259 -0.702147 10 C pz
256 -0.664408 10 C s 314 0.628228 12 N s
178 0.489996 7 H s 257 -0.484125 10 C px
Vector 52 Occ=0.000000D+00 E=-1.028887D-02
MO Center= 1.1D+00, 2.3D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.359635 15 H s 178 1.979101 7 H s
132 -1.763902 5 C py 43 -1.457199 2 N s
160 -1.057678 6 C px 104 -1.022711 4 C pz
103 0.951982 4 C py 162 -0.955898 6 C pz
102 -0.841019 4 C px 130 -0.628836 5 C s
Vector 53 Occ=0.000000D+00 E= 1.529732D-02
MO Center= 5.8D-01, 8.1D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.743040 2 N s 101 -2.640345 4 C s
103 -2.588630 4 C py 178 2.207545 7 H s
314 2.146026 12 N s 130 -1.852364 5 C s
104 1.354906 4 C pz 285 -1.271336 11 C s
72 -1.212945 3 O s 256 -1.173003 10 C s
Vector 54 Occ=0.000000D+00 E= 1.773326D-02
MO Center= 1.0D+00, 9.4D-01, 7.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.649939 6 C s 101 -3.797784 4 C s
391 -3.274586 15 H s 178 3.042412 7 H s
132 2.989716 5 C py 103 -2.708906 4 C py
160 -2.192315 6 C px 314 -2.150850 12 N s
162 -2.002846 6 C pz 258 -1.846656 10 C py
Vector 55 Occ=0.000000D+00 E= 2.776861D-02
MO Center= 5.4D-01, 1.0D+00, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -3.349784 15 H s 178 3.252515 7 H s
159 2.451160 6 C s 132 2.410769 5 C py
256 -2.393258 10 C s 198 2.280481 8 C s
257 -2.203608 10 C px 160 -2.004151 6 C px
43 -1.819945 2 N s 161 -1.505964 6 C py
Vector 56 Occ=0.000000D+00 E= 3.872639D-02
MO Center= 3.6D-01, 8.4D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.448222 5 C pz 199 -1.245607 8 C px
161 -1.229923 6 C py 101 1.175223 4 C s
198 1.163761 8 C s 256 -1.125069 10 C s
257 -1.034708 10 C px 14 0.914415 1 O s
72 0.777887 3 O s 104 0.779736 4 C pz
Vector 57 Occ=0.000000D+00 E= 5.448309D-02
MO Center= 3.6D-02, -3.5D-01, 3.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.304834 8 C s 130 -9.034702 5 C s
258 -4.781068 10 C py 256 -3.551163 10 C s
104 3.436393 4 C pz 103 -3.383618 4 C py
287 3.394522 11 C py 43 3.322829 2 N s
161 2.920275 6 C py 102 2.772200 4 C px
Vector 58 Occ=0.000000D+00 E= 5.561127D-02
MO Center= -6.2D-01, 3.5D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.410929 6 C s 178 -2.481379 7 H s
101 -2.080969 4 C s 391 2.046976 15 H s
14 2.000315 1 O s 43 -1.914366 2 N s
161 1.868503 6 C py 131 -1.658073 5 C px
314 -1.629780 12 N s 372 1.536509 14 O s
Vector 59 Occ=0.000000D+00 E= 6.530783D-02
MO Center= 1.5D+00, 3.3D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.633160 4 C s 159 -10.095758 6 C s
198 7.665982 8 C s 133 4.072066 5 C pz
131 3.862669 5 C px 104 3.841632 4 C pz
199 -3.642059 8 C px 102 3.486489 4 C px
314 -3.209614 12 N s 130 -3.046644 5 C s
Vector 60 Occ=0.000000D+00 E= 7.146421D-02
MO Center= 3.6D-01, 4.1D-01, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.373054 8 C s 256 -7.268842 10 C s
130 -6.805645 5 C s 259 -4.984100 10 C pz
257 -4.388065 10 C px 287 3.789397 11 C py
101 3.462676 4 C s 199 -2.762768 8 C px
285 -2.590286 11 C s 102 2.487451 4 C px
Vector 61 Occ=0.000000D+00 E= 7.960396D-02
MO Center= 4.6D-01, 6.5D-01, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.702516 6 C s 43 3.372360 2 N s
256 2.726291 10 C s 161 2.322109 6 C py
201 2.323920 8 C pz 102 2.180490 4 C px
200 2.102156 8 C py 257 2.044320 10 C px
72 -1.874129 3 O s 14 -1.844398 1 O s
Vector 62 Occ=0.000000D+00 E= 9.902917D-02
MO Center= 8.4D-02, 8.8D-01, 3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.860505 6 C s 132 6.243023 5 C py
391 -5.885567 15 H s 257 -5.028825 10 C px
314 -4.343385 12 N s 287 4.021136 11 C py
201 -3.408529 8 C pz 256 -3.409390 10 C s
199 -3.154345 8 C px 286 3.024974 11 C px
Vector 63 Occ=0.000000D+00 E= 1.004242D-01
MO Center= 1.1D+00, 1.2D+00, 8.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.444268 6 C s 256 -7.863529 10 C s
200 -6.198673 8 C py 257 -5.607469 10 C px
178 5.523501 7 H s 259 -4.186915 10 C pz
104 -4.065842 4 C pz 43 -3.961879 2 N s
162 -3.977828 6 C pz 101 -3.432676 4 C s
Vector 64 Occ=0.000000D+00 E= 1.031860D-01
MO Center= 9.7D-01, 6.4D-01, 7.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.851570 4 C s 198 3.304718 8 C s
178 -3.168980 7 H s 133 3.098070 5 C pz
131 2.972739 5 C px 200 -2.813812 8 C py
391 -2.230645 15 H s 287 2.014241 11 C py
227 -1.919603 9 O s 160 1.594639 6 C px
Vector 65 Occ=0.000000D+00 E= 1.128349D-01
MO Center= -7.0D-02, -4.2D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.510434 6 C s 101 -8.117167 4 C s
198 -6.655488 8 C s 103 -4.942086 4 C py
43 4.331266 2 N s 102 -3.763635 4 C px
130 3.674953 5 C s 200 -3.635173 8 C py
372 3.241724 14 O s 133 -3.026756 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.193262D-01
MO Center= 5.6D-01, 6.1D-01, 7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -11.496815 10 C s 198 10.983422 8 C s
259 -8.781294 10 C pz 314 7.842000 12 N s
257 -7.111930 10 C px 133 5.806975 5 C pz
101 5.505141 4 C s 200 -5.372211 8 C py
287 5.233930 11 C py 162 -5.066418 6 C pz
Vector 67 Occ=0.000000D+00 E= 1.224762D-01
MO Center= 3.2D-01, 3.6D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 3.537982 10 C px 178 -3.454754 7 H s
132 -3.186654 5 C py 256 2.989951 10 C s
259 2.942575 10 C pz 161 2.866276 6 C py
288 -2.722683 11 C pz 200 2.660616 8 C py
314 -2.603885 12 N s 343 2.473404 13 O s
Vector 68 Occ=0.000000D+00 E= 1.249817D-01
MO Center= 5.6D-02, 3.9D-01, 2.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.638363 4 C s 198 8.301672 8 C s
256 -7.352689 10 C s 259 -6.780495 10 C pz
102 5.242478 4 C px 103 5.193620 4 C py
131 5.058010 5 C px 159 -4.639920 6 C s
200 -4.284211 8 C py 286 -4.084380 11 C px
Vector 69 Occ=0.000000D+00 E= 1.303278D-01
MO Center= 4.2D-01, 4.4D-01, 6.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -18.192514 8 C s 159 17.374776 6 C s
101 -14.968777 4 C s 130 12.911968 5 C s
103 -8.853625 4 C py 43 8.751096 2 N s
314 -7.366209 12 N s 258 -5.313961 10 C py
133 -4.610772 5 C pz 131 -4.215175 5 C px
Vector 70 Occ=0.000000D+00 E= 1.338533D-01
MO Center= 8.5D-01, 1.7D+00, 1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.251684 6 C s 132 11.841592 5 C py
101 -9.746652 4 C s 391 -9.238384 15 H s
160 -8.865078 6 C px 178 8.173341 7 H s
198 6.981609 8 C s 256 -5.961068 10 C s
102 -5.565601 4 C px 257 -5.538512 10 C px
Vector 71 Occ=0.000000D+00 E= 1.353087D-01
MO Center= 2.5D-01, -3.7D-02, 8.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 6.101788 6 C py 198 4.435481 8 C s
130 -4.412656 5 C s 43 3.948254 2 N s
201 3.641778 8 C pz 199 3.532527 8 C px
286 2.983168 11 C px 160 -2.892551 6 C px
72 -2.724143 3 O s 287 -2.667947 11 C py
Vector 72 Occ=0.000000D+00 E= 1.469002D-01
MO Center= 1.8D-01, 2.6D-01, 7.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.980221 6 C s 256 -16.870964 10 C s
101 -15.608559 4 C s 198 9.298299 8 C s
200 -7.742067 8 C py 257 -7.722824 10 C px
314 7.415939 12 N s 130 -6.540969 5 C s
131 -6.218892 5 C px 259 -5.443696 10 C pz
Vector 73 Occ=0.000000D+00 E= 1.551098D-01
MO Center= 2.0D-01, 6.4D-02, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.056419 6 C s 256 -15.768791 10 C s
198 14.558962 8 C s 200 -10.540737 8 C py
199 -8.698986 8 C px 257 -8.714539 10 C px
201 -6.675982 8 C pz 130 -6.383489 5 C s
131 -5.021780 5 C px 160 4.404443 6 C px
Vector 74 Occ=0.000000D+00 E= 1.609396D-01
MO Center= 2.5D-01, 5.1D-01, 1.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -9.060489 8 C py 159 8.741732 6 C s
257 -8.262519 10 C px 201 -7.315458 8 C pz
256 -7.350967 10 C s 72 6.337763 3 O s
45 -5.433387 2 N py 130 5.115721 5 C s
161 -5.081370 6 C py 104 4.744838 4 C pz
Vector 75 Occ=0.000000D+00 E= 1.653282D-01
MO Center= 2.0D-03, -3.8D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.889023 10 C s 159 -10.731937 6 C s
200 8.813180 8 C py 199 8.499849 8 C px
43 -8.199339 2 N s 198 -8.190219 8 C s
314 -7.745892 12 N s 285 6.448618 11 C s
372 6.370628 14 O s 161 5.530668 6 C py
Vector 76 Occ=0.000000D+00 E= 1.700334D-01
MO Center= -2.1D-01, 5.7D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.609639 4 C s 43 19.482020 2 N s
103 -17.403769 4 C py 257 17.328112 10 C px
198 -15.844022 8 C s 256 13.953361 10 C s
259 11.521714 10 C pz 133 -11.223763 5 C pz
131 -10.251806 5 C px 161 9.631266 6 C py
Vector 77 Occ=0.000000D+00 E= 1.763161D-01
MO Center= -1.4D-01, -7.4D-02, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -20.360048 6 C s 101 19.057374 4 C s
131 12.847924 5 C px 104 12.745598 4 C pz
314 12.222709 12 N s 133 9.420677 5 C pz
43 9.162236 2 N s 160 7.964912 6 C px
161 -7.622536 6 C py 256 -6.109701 10 C s
Vector 78 Occ=0.000000D+00 E= 1.837812D-01
MO Center= -3.5D-01, -9.6D-02, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 51.950919 8 C s 130 -35.422315 5 C s
256 -18.128655 10 C s 257 -13.496179 10 C px
104 13.286731 4 C pz 43 12.245580 2 N s
101 11.462905 4 C s 259 -10.981333 10 C pz
287 9.164511 11 C py 285 -8.664860 11 C s
Vector 79 Occ=0.000000D+00 E= 1.868551D-01
MO Center= 1.1D-01, -5.3D-02, -4.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 28.104766 8 C s 130 -20.972369 5 C s
314 -15.390510 12 N s 258 -12.854348 10 C py
101 11.821713 4 C s 159 -10.594853 6 C s
287 9.290523 11 C py 257 -7.377135 10 C px
343 6.897344 13 O s 288 -6.123099 11 C pz
Vector 80 Occ=0.000000D+00 E= 1.923935D-01
MO Center= 3.8D-01, 2.8D-01, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 65.556380 6 C s 101 -49.741325 4 C s
131 -25.169840 5 C px 103 -20.324260 4 C py
104 -19.765820 4 C pz 133 -17.334398 5 C pz
161 16.092238 6 C py 160 -15.155875 6 C px
256 -15.195938 10 C s 130 -15.050951 5 C s
Vector 81 Occ=0.000000D+00 E= 2.007175D-01
MO Center= 1.9D-01, 4.1D-01, 3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 35.836881 8 C s 130 -26.691239 5 C s
159 23.623477 6 C s 161 20.851751 6 C py
101 -17.154990 4 C s 131 -16.374353 5 C px
133 -15.297631 5 C pz 160 -10.378390 6 C px
200 8.312829 8 C py 256 -7.414129 10 C s
Vector 82 Occ=0.000000D+00 E= 2.011928D-01
MO Center= -5.8D-02, 4.6D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.095390 6 C s 256 -14.079097 10 C s
198 13.928236 8 C s 257 -12.890221 10 C px
101 -8.109050 4 C s 43 -7.549294 2 N s
200 -6.696942 8 C py 314 -6.362868 12 N s
259 -6.270018 10 C pz 199 -6.206283 8 C px
Vector 83 Occ=0.000000D+00 E= 2.061696D-01
MO Center= 8.6D-01, -1.3D-02, 4.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 39.095297 6 C py 130 -29.865044 5 C s
198 29.954807 8 C s 200 27.182885 8 C py
256 26.538047 10 C s 257 21.572884 10 C px
131 -19.088440 5 C px 133 -17.388068 5 C pz
160 -17.183059 6 C px 201 16.620354 8 C pz
Vector 84 Occ=0.000000D+00 E= 2.113416D-01
MO Center= -5.4D-01, 2.4D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.299992 8 C s 130 -18.765848 5 C s
161 17.603430 6 C py 131 -12.812435 5 C px
43 10.678419 2 N s 101 -9.856040 4 C s
200 9.793089 8 C py 201 7.617239 8 C pz
133 -6.623630 5 C pz 160 -6.596508 6 C px
Vector 85 Occ=0.000000D+00 E= 2.212465D-01
MO Center= -3.2D-02, -8.4D-01, 4.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 21.798408 10 C s 257 16.155660 10 C px
259 14.227592 10 C pz 314 -12.211960 12 N s
200 10.305451 8 C py 161 10.161906 6 C py
198 -9.200109 8 C s 159 -8.586064 6 C s
343 8.307829 13 O s 103 -7.869170 4 C py
Vector 86 Occ=0.000000D+00 E= 2.353042D-01
MO Center= -1.6D-01, 6.2D-02, 2.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 40.474509 6 C s 101 -25.788736 4 C s
256 -13.469211 10 C s 198 -12.863257 8 C s
130 10.410600 5 C s 102 -9.674303 4 C px
200 -9.193071 8 C py 257 -9.077139 10 C px
104 -8.940814 4 C pz 132 7.838057 5 C py
Vector 87 Occ=0.000000D+00 E= 2.458187D-01
MO Center= -6.6D-01, 5.2D-01, -1.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 20.271874 10 C s 161 18.544562 6 C py
133 -13.644466 5 C pz 257 13.643372 10 C px
131 -13.420511 5 C px 200 13.370045 8 C py
287 -12.909303 11 C py 314 -11.802935 12 N s
101 -10.263992 4 C s 259 8.701661 10 C pz
Vector 88 Occ=0.000000D+00 E= 2.465347D-01
MO Center= 3.6D-02, 9.9D-01, -9.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -34.566594 6 C s 101 32.611952 4 C s
43 -16.065824 2 N s 131 13.488594 5 C px
133 13.009575 5 C pz 103 10.735784 4 C py
161 -9.800378 6 C py 102 7.553412 4 C px
160 7.374200 6 C px 287 6.584022 11 C py
Vector 89 Occ=0.000000D+00 E= 2.524889D-01
MO Center= -2.5D-01, -2.5D-01, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 36.785588 6 C s 256 -26.391827 10 C s
198 17.848418 8 C s 257 -15.809517 10 C px
101 -15.330426 4 C s 200 -11.793386 8 C py
287 9.856880 11 C py 130 -9.304513 5 C s
259 -8.429631 10 C pz 132 8.337581 5 C py
Vector 90 Occ=0.000000D+00 E= 2.601514D-01
MO Center= -2.6D-01, 1.2D+00, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.417116 12 N s 132 -10.959920 5 C py
391 8.146649 15 H s 256 -7.873668 10 C s
198 -6.806932 8 C s 101 -5.501903 4 C s
43 5.419065 2 N s 285 -5.304118 11 C s
159 5.171250 6 C s 259 -5.072200 10 C pz
Vector 91 Occ=0.000000D+00 E= 2.682120D-01
MO Center= 1.6D+00, -7.9D-01, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.889400 8 C s 159 15.230037 6 C s
130 -14.638251 5 C s 101 -10.591924 4 C s
161 9.773942 6 C py 131 -9.565129 5 C px
259 -6.538673 10 C pz 256 -6.293511 10 C s
317 6.287001 12 N pz 133 -6.253430 5 C pz
Vector 92 Occ=0.000000D+00 E= 2.768603D-01
MO Center= -3.8D-01, 4.7D-01, -1.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.513284 4 C s 257 -16.488371 10 C px
161 -14.974480 6 C py 256 -14.490497 10 C s
133 14.281672 5 C pz 200 -13.883753 8 C py
103 12.031261 4 C py 131 11.939477 5 C px
259 -9.312929 10 C pz 199 -8.116278 8 C px
Vector 93 Occ=0.000000D+00 E= 2.838771D-01
MO Center= 4.0D-02, 5.0D-01, -3.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 17.115383 10 C s 161 15.961048 6 C py
259 15.244441 10 C pz 314 -13.420324 12 N s
131 -13.163034 5 C px 103 -12.799745 4 C py
133 -11.218567 5 C pz 200 10.114154 8 C py
257 8.986638 10 C px 258 -8.862541 10 C py
Vector 94 Occ=0.000000D+00 E= 2.906032D-01
MO Center= 6.7D-01, -6.1D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 15.214713 8 C py 160 -12.538076 6 C px
103 -9.949125 4 C py 130 -9.458597 5 C s
101 -8.387181 4 C s 256 7.745458 10 C s
258 -7.681926 10 C py 257 7.583227 10 C px
198 7.200399 8 C s 161 7.123536 6 C py
Vector 95 Occ=0.000000D+00 E= 2.947104D-01
MO Center= -1.7D-01, 3.3D-01, 5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 24.441189 6 C py 130 -16.742112 5 C s
133 -15.066709 5 C pz 198 14.252242 8 C s
256 14.250809 10 C s 200 14.149061 8 C py
131 -12.926271 5 C px 160 -10.875435 6 C px
257 9.838113 10 C px 101 -9.621438 4 C s
Vector 96 Occ=0.000000D+00 E= 2.983117D-01
MO Center= 5.6D-01, -2.8D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.452811 6 C s 104 -9.789404 4 C pz
101 -8.484013 4 C s 160 -5.991544 6 C px
162 -5.605090 6 C pz 43 -5.084876 2 N s
131 -5.043062 5 C px 46 4.836889 2 N pz
257 -4.666504 10 C px 178 4.638665 7 H s
Vector 97 Occ=0.000000D+00 E= 3.020029D-01
MO Center= -8.6D-02, 7.2D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.237050 12 N s 159 6.788769 6 C s
101 -5.919349 4 C s 287 5.796296 11 C py
256 -5.078987 10 C s 103 -5.037124 4 C py
198 -4.881838 8 C s 160 -4.750167 6 C px
194 -4.253953 8 C s 43 -3.838830 2 N s
Vector 98 Occ=0.000000D+00 E= 3.077552D-01
MO Center= -7.0D-01, 5.3D-01, -6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 27.109295 8 C s 101 23.905573 4 C s
159 -20.530705 6 C s 103 15.139429 4 C py
130 -13.690379 5 C s 102 11.561305 4 C px
45 -9.629222 2 N py 257 -9.550259 10 C px
259 -8.393862 10 C pz 44 -8.021221 2 N px
Vector 99 Occ=0.000000D+00 E= 3.126311D-01
MO Center= -7.9D-02, -3.2D-01, 7.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.813987 8 C s 130 -19.031605 5 C s
161 12.689994 6 C py 102 10.092142 4 C px
314 9.825991 12 N s 159 -9.352397 6 C s
43 -8.445885 2 N s 101 8.321035 4 C s
200 8.078290 8 C py 287 6.591680 11 C py
Vector 100 Occ=0.000000D+00 E= 3.193215D-01
MO Center= 1.4D-01, 1.4D-01, -6.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 41.571647 4 C s 159 -41.715072 6 C s
131 22.610296 5 C px 161 -18.325877 6 C py
104 17.535438 4 C pz 133 17.151440 5 C pz
103 12.938007 4 C py 160 11.018964 6 C px
257 -8.259063 10 C px 287 8.014686 11 C py
Vector 101 Occ=0.000000D+00 E= 3.282865D-01
MO Center= 5.7D-01, -7.6D-01, 6.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 33.554246 8 C s 159 26.774776 6 C s
130 -22.983708 5 C s 101 -15.516837 4 C s
256 -15.286850 10 C s 160 -12.437663 6 C px
161 11.434799 6 C py 131 -10.921761 5 C px
132 10.499719 5 C py 257 -9.662002 10 C px
Vector 102 Occ=0.000000D+00 E= 3.387217D-01
MO Center= 5.4D-01, -5.5D-01, 8.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -10.326817 8 C s 130 10.204041 5 C s
161 -9.188939 6 C py 103 8.858150 4 C py
131 8.534287 5 C px 45 -8.092964 2 N py
101 8.042086 4 C s 159 -7.886005 6 C s
201 -7.476778 8 C pz 287 -5.828419 11 C py
Vector 103 Occ=0.000000D+00 E= 3.399418D-01
MO Center= 8.9D-02, 7.4D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.058664 6 C s 101 -15.937033 4 C s
288 9.878434 11 C pz 259 -9.623011 10 C pz
287 -7.778814 11 C py 104 -7.584577 4 C pz
132 6.927544 5 C py 131 -6.725098 5 C px
258 6.184208 10 C py 160 -5.911145 6 C px
Vector 104 Occ=0.000000D+00 E= 3.408408D-01
MO Center= 9.2D-01, -4.1D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.919062 8 C s 199 -6.599221 8 C px
104 6.484040 4 C pz 201 -6.444909 8 C pz
101 5.347303 4 C s 288 -5.369126 11 C pz
159 -5.265009 6 C s 259 4.917040 10 C pz
317 -4.869174 12 N pz 161 -4.434341 6 C py
Vector 105 Occ=0.000000D+00 E= 3.514439D-01
MO Center= -1.9D-01, -6.1D-01, 5.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 46.902074 6 C s 101 -23.689004 4 C s
256 -21.140039 10 C s 257 -20.190861 10 C px
198 13.033384 8 C s 132 10.831360 5 C py
315 10.366744 12 N px 131 -9.272441 5 C px
103 -9.115214 4 C py 200 -9.134389 8 C py
Vector 106 Occ=0.000000D+00 E= 3.582982D-01
MO Center= -4.5D-02, -1.7D+00, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.709415 6 C s 101 -18.246003 4 C s
104 -11.507563 4 C pz 257 -9.642376 10 C px
131 -8.653724 5 C px 198 8.424901 8 C s
130 -8.160725 5 C s 160 -7.988603 6 C px
256 -7.630900 10 C s 102 -7.371745 4 C px
Vector 107 Occ=0.000000D+00 E= 3.648482D-01
MO Center= 1.1D-02, -4.6D-01, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 32.220507 10 C s 257 25.503394 10 C px
200 22.266819 8 C py 259 20.249832 10 C pz
103 -17.552021 4 C py 198 -16.786271 8 C s
161 14.691862 6 C py 101 -13.317975 4 C s
199 13.245604 8 C px 159 -11.975323 6 C s
Vector 108 Occ=0.000000D+00 E= 3.774389D-01
MO Center= 1.7D-01, 9.3D-01, 2.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.618463 2 N s 256 -9.132853 10 C s
161 -8.086892 6 C py 72 -8.000977 3 O s
257 -7.940397 10 C px 200 -7.528924 8 C py
101 7.035463 4 C s 201 -5.975973 8 C pz
14 -5.891920 1 O s 160 5.727533 6 C px
Vector 109 Occ=0.000000D+00 E= 3.823766D-01
MO Center= 2.0D-02, -1.1D+00, -9.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.027326 8 C s 101 19.166352 4 C s
256 -16.725401 10 C s 257 -12.799003 10 C px
314 10.816227 12 N s 104 10.639807 4 C pz
133 10.473485 5 C pz 130 -10.223085 5 C s
159 -10.207836 6 C s 131 9.371833 5 C px
Vector 110 Occ=0.000000D+00 E= 3.863805D-01
MO Center= -1.2D-01, -8.6D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 28.538480 8 C s 314 -24.857301 12 N s
130 -18.822361 5 C s 43 16.962090 2 N s
200 12.774789 8 C py 159 -11.380474 6 C s
372 11.334908 14 O s 258 -9.828427 10 C py
132 9.158854 5 C py 343 8.053181 13 O s
Vector 111 Occ=0.000000D+00 E= 3.890405D-01
MO Center= -2.6D-02, -4.7D-01, 2.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.438321 4 C s 161 -15.761891 6 C py
131 14.009959 5 C px 133 12.467036 5 C pz
159 -12.266180 6 C s 256 -11.422126 10 C s
200 -10.793709 8 C py 103 9.129371 4 C py
104 8.142062 4 C pz 160 8.019594 6 C px
Vector 112 Occ=0.000000D+00 E= 3.967343D-01
MO Center= 2.4D-01, 1.2D-02, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 22.889673 12 N s 198 18.927392 8 C s
130 -13.390778 5 C s 256 -11.605785 10 C s
259 -11.551917 10 C pz 343 -11.420171 13 O s
258 6.048439 10 C py 199 -5.611154 8 C px
133 5.521068 5 C pz 317 5.310046 12 N pz
Vector 113 Occ=0.000000D+00 E= 4.046265D-01
MO Center= -3.6D-01, 7.8D-01, -4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.276235 2 N s 101 -15.609648 4 C s
14 -11.884177 1 O s 161 10.252734 6 C py
133 -9.833747 5 C pz 159 8.796796 6 C s
131 -8.614491 5 C px 314 8.374546 12 N s
287 -7.229904 11 C py 130 -6.460036 5 C s
Vector 114 Occ=0.000000D+00 E= 4.183372D-01
MO Center= 1.0D-01, 6.3D-01, 2.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 41.602200 6 C s 43 28.390056 2 N s
314 27.092234 12 N s 101 -26.018277 4 C s
256 -25.306993 10 C s 200 -13.735830 8 C py
259 -11.180318 10 C pz 72 -10.750310 3 O s
103 -9.404689 4 C py 285 -8.651661 11 C s
Vector 115 Occ=0.000000D+00 E= 4.296782D-01
MO Center= 5.7D-01, 5.4D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.066803 6 C s 101 -17.071002 4 C s
256 -15.380734 10 C s 257 -9.497773 10 C px
194 -9.006715 8 C s 200 -8.952376 8 C py
43 6.198453 2 N s 131 -5.882608 5 C px
72 -5.524359 3 O s 104 -5.141025 4 C pz
Vector 116 Occ=0.000000D+00 E= 4.360423D-01
MO Center= -8.3D-02, -3.8D-01, -5.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.156535 6 C s 101 -13.854084 4 C s
281 -10.359150 11 C s 131 -9.970327 5 C px
372 -9.372664 14 O s 133 -7.542878 5 C pz
72 7.449149 3 O s 103 -7.332631 4 C py
161 7.018607 6 C py 198 6.795333 8 C s
Vector 117 Occ=0.000000D+00 E= 4.431831D-01
MO Center= 1.4D-01, 5.4D-01, 5.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.689722 6 C s 198 7.715583 8 C s
281 7.591819 11 C s 126 7.346765 5 C s
155 -5.946875 6 C s 343 5.209502 13 O s
101 -4.300751 4 C s 288 4.084798 11 C pz
104 -4.061116 4 C pz 103 4.026084 4 C py
Vector 118 Occ=0.000000D+00 E= 4.718223D-01
MO Center= 4.0D-01, 7.1D-01, 4.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.715086 2 N s 252 12.896653 10 C s
198 -10.584999 8 C s 256 9.937191 10 C s
97 -9.023422 4 C s 257 8.102819 10 C px
14 -7.948279 1 O s 200 7.414424 8 C py
101 -6.851512 4 C s 126 -6.837090 5 C s
Vector 119 Occ=0.000000D+00 E= 4.847437D-01
MO Center= 1.9D-03, 1.0D+00, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.352095 3 O s 14 -12.937426 1 O s
198 11.757476 8 C s 45 -11.422348 2 N py
101 9.697214 4 C s 314 -9.418207 12 N s
103 8.894198 4 C py 257 -8.616418 10 C px
252 -7.652395 10 C s 46 -7.611422 2 N pz
Vector 120 Occ=0.000000D+00 E= 4.913100D-01
MO Center= -1.7D-01, -1.5D-01, 7.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 17.210718 13 O s 159 -14.005950 6 C s
314 -12.680900 12 N s 72 12.216291 3 O s
315 -9.616748 12 N px 317 -9.386313 12 N pz
372 -9.104136 14 O s 256 8.899875 10 C s
43 -8.259345 2 N s 101 7.091182 4 C s
Vector 121 Occ=0.000000D+00 E= 5.020771D-01
MO Center= -3.5D-02, 6.5D-01, 3.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.110001 3 O s 343 -13.845099 13 O s
45 -13.692687 2 N py 103 13.395324 4 C py
14 -12.109855 1 O s 256 -10.647527 10 C s
259 -10.076993 10 C pz 257 -9.412190 10 C px
101 9.317389 4 C s 372 9.256156 14 O s
Vector 122 Occ=0.000000D+00 E= 5.047449D-01
MO Center= 1.4D-01, -7.9D-02, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.128816 14 O s 198 9.059751 8 C s
161 8.070482 6 C py 159 -7.990477 6 C s
314 -7.123409 12 N s 72 6.858505 3 O s
256 6.632552 10 C s 101 6.288966 4 C s
43 -5.798021 2 N s 317 5.609469 12 N pz
Vector 123 Occ=0.000000D+00 E= 5.150747D-01
MO Center= -3.9D-01, -2.9D-01, -9.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.634309 6 C s 372 15.394165 14 O s
198 15.227594 8 C s 101 -13.656491 4 C s
130 -13.009487 5 C s 256 -12.220126 10 C s
257 -9.611291 10 C px 131 -9.307797 5 C px
317 9.153824 12 N pz 343 -9.079055 13 O s
Vector 124 Occ=0.000000D+00 E= 5.183247D-01
MO Center= 2.2D-01, 7.3D-01, 2.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 10.903820 4 C py 159 -10.091688 6 C s
314 9.839517 12 N s 72 9.699355 3 O s
343 -9.644540 13 O s 45 -9.369824 2 N py
101 9.160568 4 C s 259 -8.466283 10 C pz
198 7.829667 8 C s 14 -7.192552 1 O s
Vector 125 Occ=0.000000D+00 E= 5.391951D-01
MO Center= 8.7D-03, 8.0D-02, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.618626 10 C s 198 -18.273062 8 C s
257 17.898133 10 C px 259 12.987249 10 C pz
159 -12.221224 6 C s 343 10.905429 13 O s
200 9.592513 8 C py 126 -9.403920 5 C s
161 9.298739 6 C py 285 8.204194 11 C s
Vector 126 Occ=0.000000D+00 E= 5.419233D-01
MO Center= -1.5D-01, 7.9D-02, -1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.948676 8 C s 159 -13.108003 6 C s
130 -12.966758 5 C s 14 -10.900894 1 O s
155 10.358290 6 C s 45 -9.791587 2 N py
101 9.837305 4 C s 281 9.607026 11 C s
43 8.229718 2 N s 72 7.393620 3 O s
Vector 127 Occ=0.000000D+00 E= 5.472667D-01
MO Center= 7.5D-02, 4.4D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.785004 2 N s 72 -8.651427 3 O s
257 8.032618 10 C px 252 -6.775651 10 C s
103 -6.619917 4 C py 372 -6.419523 14 O s
97 -6.073634 4 C s 314 5.762790 12 N s
198 -5.199983 8 C s 259 5.009126 10 C pz
Vector 128 Occ=0.000000D+00 E= 5.587549D-01
MO Center= 3.1D-01, 5.9D-01, 2.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.580733 6 C s 97 11.821426 4 C s
43 -10.202396 2 N s 161 -9.089846 6 C py
126 -8.788650 5 C s 256 -7.616341 10 C s
257 -7.015145 10 C px 372 6.898995 14 O s
200 -6.576131 8 C py 130 6.503291 5 C s
Vector 129 Occ=0.000000D+00 E= 5.598320D-01
MO Center= -3.0D-01, -2.1D-01, -3.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 26.019428 8 C s 130 -21.138659 5 C s
161 13.146398 6 C py 43 11.699655 2 N s
343 -10.455167 13 O s 372 10.373270 14 O s
317 9.530415 12 N pz 200 9.140881 8 C py
14 -8.566709 1 O s 160 -7.585361 6 C px
Vector 130 Occ=0.000000D+00 E= 5.725003D-01
MO Center= 5.6D-01, 8.8D-01, 7.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 11.940293 10 C s 161 9.513431 6 C py
200 7.365621 8 C py 257 6.958066 10 C px
133 -6.362443 5 C pz 199 6.315207 8 C px
259 6.243059 10 C pz 287 -6.144717 11 C py
160 -5.361105 6 C px 159 -5.204929 6 C s
Vector 131 Occ=0.000000D+00 E= 5.891034D-01
MO Center= -2.0D-01, 8.3D-01, 2.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.592362 2 N s 159 11.320906 6 C s
256 -7.505122 10 C s 97 -7.263302 4 C s
103 -6.622799 4 C py 132 6.415234 5 C py
14 -6.312355 1 O s 252 -5.256899 10 C s
101 -5.125430 4 C s 257 -5.059745 10 C px
Vector 132 Occ=0.000000D+00 E= 5.937425D-01
MO Center= 7.7D-01, 1.1D-01, 4.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.883200 6 C s 101 -8.893403 4 C s
256 -6.394887 10 C s 200 -5.369090 8 C py
343 5.168737 13 O s 372 -4.055218 14 O s
162 -3.839363 6 C pz 315 -3.755054 12 N px
198 -3.563230 8 C s 104 -3.376430 4 C pz
Vector 133 Occ=0.000000D+00 E= 6.051694D-01
MO Center= 4.3D-01, 4.2D-01, 6.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.575829 12 N s 194 8.636109 8 C s
132 -8.354002 5 C py 343 -8.104564 13 O s
126 -7.822285 5 C s 258 7.228367 10 C py
72 7.088820 3 O s 155 -6.738106 6 C s
159 -6.414769 6 C s 198 -6.331841 8 C s
Vector 134 Occ=0.000000D+00 E= 6.188952D-01
MO Center= 4.6D-01, 1.1D-01, 2.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.976064 6 C s 194 11.284270 8 C s
314 11.228689 12 N s 101 -10.970054 4 C s
43 9.692093 2 N s 256 -8.694387 10 C s
343 -6.620202 13 O s 252 -6.303974 10 C s
155 -6.255881 6 C s 259 -6.280440 10 C pz
Vector 135 Occ=0.000000D+00 E= 6.317065D-01
MO Center= 6.6D-01, 8.5D-01, 4.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -8.265033 12 N s 130 7.863433 5 C s
198 -7.326951 8 C s 160 6.230089 6 C px
343 5.569944 13 O s 101 5.460325 4 C s
97 4.856672 4 C s 259 4.648139 10 C pz
256 4.318957 10 C s 317 -3.864536 12 N pz
Vector 136 Occ=0.000000D+00 E= 6.458160D-01
MO Center= 8.8D-01, 1.1D+00, 9.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.038836 6 C s 101 -15.926471 4 C s
132 10.424235 5 C py 155 -8.831261 6 C s
160 -8.684476 6 C px 162 -8.306619 6 C pz
256 -7.763191 10 C s 102 -7.600514 4 C px
103 -7.417232 4 C py 104 -7.141786 4 C pz
Vector 137 Occ=0.000000D+00 E= 6.562130D-01
MO Center= 1.3D-01, 3.1D-02, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.801922 12 N s 252 -8.965347 10 C s
256 -6.842684 10 C s 343 -6.467368 13 O s
132 -6.098401 5 C py 103 5.410704 4 C py
97 -4.654701 4 C s 131 4.043845 5 C px
254 4.002373 10 C py 259 -3.876011 10 C pz
Vector 138 Occ=0.000000D+00 E= 6.682106D-01
MO Center= 1.2D+00, 5.2D-04, 8.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.181401 8 C s 194 9.577378 8 C s
281 9.194600 11 C s 43 9.148783 2 N s
159 -8.907172 6 C s 126 8.496996 5 C s
130 -8.040420 5 C s 101 7.428205 4 C s
155 -6.469552 6 C s 227 -6.394401 9 O s
Vector 139 Occ=0.000000D+00 E= 6.762016D-01
MO Center= 1.9D-01, 9.1D-01, 9.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.206952 4 C s 198 17.250993 8 C s
43 -14.438188 2 N s 130 -10.441689 5 C s
281 -8.111816 11 C s 287 7.178562 11 C py
314 5.836103 12 N s 155 -5.755002 6 C s
256 -5.156400 10 C s 14 5.103878 1 O s
Vector 140 Occ=0.000000D+00 E= 6.966050D-01
MO Center= 3.1D-01, 3.1D-01, 5.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.738711 8 C s 252 -10.026227 10 C s
281 9.336154 11 C s 126 -8.994166 5 C s
161 -8.990091 6 C py 198 -8.491630 8 C s
130 6.558714 5 C s 131 6.289075 5 C px
101 5.777481 4 C s 43 5.446395 2 N s
Vector 141 Occ=0.000000D+00 E= 7.117001D-01
MO Center= 3.5D-02, 6.5D-01, -1.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.986947 6 C s 101 -16.194362 4 C s
194 -11.488103 8 C s 97 9.378222 4 C s
126 -8.753447 5 C s 131 -8.368763 5 C px
130 -7.214757 5 C s 160 -6.994430 6 C px
198 6.779430 8 C s 133 -6.708856 5 C pz
Vector 142 Occ=0.000000D+00 E= 7.162323D-01
MO Center= 1.2D-01, -1.1D-01, 4.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.274348 5 C s 97 -11.227489 4 C s
252 -10.966554 10 C s 101 -10.038934 4 C s
155 -9.260123 6 C s 161 8.494485 6 C py
256 7.201505 10 C s 281 7.062905 11 C s
131 -6.802332 5 C px 194 6.755783 8 C s
Vector 143 Occ=0.000000D+00 E= 7.292675D-01
MO Center= 3.3D-01, 1.9D-01, 2.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.453464 10 C s 256 14.567815 10 C s
281 -11.659226 11 C s 198 -10.394319 8 C s
314 -10.416734 12 N s 159 -10.028852 6 C s
257 7.044394 10 C px 259 6.517445 10 C pz
155 -6.289417 6 C s 200 6.233856 8 C py
Vector 144 Occ=0.000000D+00 E= 7.466605D-01
MO Center= -3.2D-01, -6.3D-01, 1.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.279223 10 C s 198 -12.211596 8 C s
97 11.251868 4 C s 310 9.935075 12 N s
159 -9.692895 6 C s 257 8.912597 10 C px
281 -8.709679 11 C s 259 7.899850 10 C pz
130 7.082218 5 C s 314 -6.775484 12 N s
Vector 145 Occ=0.000000D+00 E= 7.524363D-01
MO Center= 1.7D-01, 8.4D-01, 1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.061266 6 C s 39 9.573533 2 N s
101 7.977570 4 C s 155 7.422197 6 C s
126 -7.287135 5 C s 198 -7.197321 8 C s
281 -6.191869 11 C s 130 5.789436 5 C s
310 5.749914 12 N s 161 -5.350441 6 C py
Vector 146 Occ=0.000000D+00 E= 7.774028D-01
MO Center= 1.9D-01, 1.2D-01, 3.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.423385 8 C s 314 5.007763 12 N s
39 -4.897125 2 N s 227 -4.579325 9 O s
310 -4.572617 12 N s 126 4.060057 5 C s
281 -3.563664 11 C s 128 -2.901491 5 C py
155 -2.606995 6 C s 198 2.513042 8 C s
Vector 147 Occ=0.000000D+00 E= 7.798790D-01
MO Center= 2.0D-03, 3.1D-01, 2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 24.867575 11 C s 97 -14.546130 4 C s
252 -10.310606 10 C s 155 -9.189580 6 C s
257 8.286090 10 C px 256 7.069518 10 C s
99 6.715930 4 C py 159 -6.601177 6 C s
43 5.958785 2 N s 200 4.935961 8 C py
Vector 148 Occ=0.000000D+00 E= 7.977527D-01
MO Center= -1.5D-01, 7.1D-02, 1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 13.582483 10 C s 283 12.366950 11 C py
99 10.183926 4 C py 97 -7.958231 4 C s
198 7.692341 8 C s 253 -5.776184 10 C px
126 -5.335076 5 C s 282 -5.013326 11 C px
257 -4.692466 10 C px 255 -4.615674 10 C pz
Vector 149 Occ=0.000000D+00 E= 8.073066D-01
MO Center= 7.7D-01, 7.9D-03, 4.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.338859 6 C s 198 11.018215 8 C s
97 -9.853591 4 C s 283 9.759617 11 C py
253 -9.648666 10 C px 130 -9.267516 5 C s
101 -8.607231 4 C s 161 7.009464 6 C py
195 -6.884018 8 C px 281 6.824954 11 C s
Vector 150 Occ=0.000000D+00 E= 8.371337D-01
MO Center= -7.2D-01, 1.9D+00, -1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.535017 6 C s 101 -7.931166 4 C s
198 -7.001171 8 C s 102 -6.689810 4 C px
130 4.426193 5 C s 44 4.322601 2 N px
43 3.652027 2 N s 161 -3.480876 6 C py
97 -2.821165 4 C s 283 2.809235 11 C py
Vector 151 Occ=0.000000D+00 E= 8.455687D-01
MO Center= 3.5D-01, -7.1D-01, 3.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.284633 4 C s 198 10.886580 8 C s
256 -9.001793 10 C s 103 7.690263 4 C py
257 -7.554112 10 C px 314 6.821667 12 N s
159 -6.697699 6 C s 131 6.355416 5 C px
133 6.199272 5 C pz 227 -5.440687 9 O s
Vector 152 Occ=0.000000D+00 E= 8.503355D-01
MO Center= 7.0D-02, -1.2D+00, 2.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.586070 6 C s 198 -7.022539 8 C s
252 -6.373425 10 C s 101 -6.017138 4 C s
130 5.282717 5 C s 254 -5.092622 10 C py
281 4.762970 11 C s 287 -4.355001 11 C py
104 -4.199349 4 C pz 196 4.188014 8 C py
Vector 153 Occ=0.000000D+00 E= 8.808608D-01
MO Center= -2.3D-01, -5.8D-01, 1.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.760998 4 C s 252 -6.534914 10 C s
39 -6.439514 2 N s 310 6.389402 12 N s
159 5.986018 6 C s 314 -5.605014 12 N s
254 4.442772 10 C py 281 -4.413393 11 C s
312 4.329138 12 N py 101 -3.991289 4 C s
Vector 154 Occ=0.000000D+00 E= 8.845281D-01
MO Center= -5.2D-01, 1.2D+00, -6.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.670675 6 C s 43 14.237589 2 N s
101 -10.622980 4 C s 97 10.336852 4 C s
314 8.073876 12 N s 256 -7.275161 10 C s
14 -5.754967 1 O s 281 -5.436264 11 C s
39 -4.188075 2 N s 126 -4.169247 5 C s
Vector 155 Occ=0.000000D+00 E= 8.938456D-01
MO Center= 3.7D-01, 1.2D-01, 1.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 10.964673 11 C s 126 9.594013 5 C s
97 -9.171678 4 C s 159 -8.558836 6 C s
314 -8.300574 12 N s 155 -7.552351 6 C s
194 7.558139 8 C s 101 7.283347 4 C s
128 -4.446799 5 C py 160 4.350834 6 C px
Vector 156 Occ=0.000000D+00 E= 9.056733D-01
MO Center= 2.5D-01, -2.4D-01, 3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.097924 12 N s 159 6.309592 6 C s
155 -5.281846 6 C s 126 4.893923 5 C s
196 4.613179 8 C py 256 -4.525449 10 C s
39 -3.976176 2 N s 223 3.983862 9 O s
372 -3.969587 14 O s 227 3.257894 9 O s
Vector 157 Occ=0.000000D+00 E= 9.387022D-01
MO Center= 1.9D-01, 6.9D-01, 4.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.593107 4 C s 39 -8.060886 2 N s
252 -6.994917 10 C s 283 -6.169094 11 C py
310 5.422906 12 N s 43 -4.702373 2 N s
281 -4.702606 11 C s 100 -4.144555 4 C pz
101 -3.696657 4 C s 68 2.851390 3 O s
Vector 158 Occ=0.000000D+00 E= 9.591452D-01
MO Center= 5.3D-01, -2.0D-01, 6.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -19.036690 6 C s 126 17.475946 5 C s
252 -16.806779 10 C s 281 15.734218 11 C s
97 -10.303402 4 C s 194 10.102565 8 C s
128 -7.809933 5 C py 156 7.451062 6 C px
195 -6.053965 8 C px 254 -5.864464 10 C py
Vector 159 Occ=0.000000D+00 E= 9.750382D-01
MO Center= 3.9D-01, 8.5D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.871451 10 C s 155 6.986053 6 C s
126 -5.850453 5 C s 283 4.122931 11 C py
196 -3.937135 8 C py 194 -3.676988 8 C s
72 -3.279276 3 O s 253 -3.008416 10 C px
158 -2.990190 6 C pz 310 -2.945665 12 N s
Vector 160 Occ=0.000000D+00 E= 9.807033D-01
MO Center= 2.3D-01, -2.5D-01, 2.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -16.223678 11 C s 155 15.010481 6 C s
126 -12.253088 5 C s 252 10.967008 10 C s
159 9.244242 6 C s 39 9.175508 2 N s
254 8.637417 10 C py 194 -7.974038 8 C s
128 7.095590 5 C py 100 6.870959 4 C pz
Vector 161 Occ=0.000000D+00 E= 9.943339D-01
MO Center= 1.1D-01, 7.2D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.692755 6 C s 198 4.120613 8 C s
252 -4.120978 10 C s 256 -3.980665 10 C s
97 3.724791 4 C s 253 -3.589048 10 C px
343 -3.296736 13 O s 195 -3.257419 8 C px
310 3.184872 12 N s 259 -3.165294 10 C pz
Vector 162 Occ=0.000000D+00 E= 1.036323D+00
MO Center= -1.3D-02, 7.2D-01, -7.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.931056 4 C pz 68 3.412988 3 O s
41 -3.011330 2 N py 99 -3.012993 4 C py
281 -3.003459 11 C s 10 2.742464 1 O s
43 2.743105 2 N s 252 -2.728582 10 C s
42 2.508778 2 N pz 314 2.410576 12 N s
Vector 163 Occ=0.000000D+00 E= 1.045758D+00
MO Center= -2.7D-02, -1.7D+00, 6.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.605057 12 N s 343 -5.308588 13 O s
281 4.616588 11 C s 126 4.240502 5 C s
372 -2.989104 14 O s 159 -2.873112 6 C s
254 -2.767079 10 C py 312 -2.599837 12 N py
198 2.560513 8 C s 342 2.556556 13 O pz
Vector 164 Occ=0.000000D+00 E= 1.054991D+00
MO Center= 3.7D-01, 6.9D-02, 2.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.971846 5 C s 252 -5.149672 10 C s
155 -4.414386 6 C s 198 -3.815080 8 C s
227 3.442410 9 O s 195 -3.232713 8 C px
100 -3.195673 4 C pz 43 -2.837312 2 N s
223 2.739579 9 O s 156 2.526395 6 C px
Vector 165 Occ=0.000000D+00 E= 1.059797D+00
MO Center= -6.5D-01, 6.2D-01, -8.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.762555 6 C s 256 -6.554857 10 C s
281 6.297595 11 C s 257 -5.316979 10 C px
200 -4.604664 8 C py 198 4.513910 8 C s
254 -3.356074 10 C py 199 -3.173537 8 C px
43 -3.073196 2 N s 252 -2.962902 10 C s
Vector 166 Occ=0.000000D+00 E= 1.071088D+00
MO Center= -4.1D-01, 6.2D-01, -5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.077236 8 C s 252 4.679244 10 C s
97 -4.552827 4 C s 198 4.401976 8 C s
283 4.356366 11 C py 253 -4.126740 10 C px
159 -3.984557 6 C s 200 3.684366 8 C py
130 -3.555522 5 C s 161 3.416464 6 C py
Vector 167 Occ=0.000000D+00 E= 1.077368D+00
MO Center= -1.7D-01, -4.3D-01, 9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.366677 4 C s 281 -11.075941 11 C s
159 -10.735845 6 C s 252 9.777883 10 C s
133 8.252884 5 C pz 131 7.781210 5 C px
161 -7.711855 6 C py 256 -7.687205 10 C s
103 7.513233 4 C py 314 7.262930 12 N s
Vector 168 Occ=0.000000D+00 E= 1.082396D+00
MO Center= -2.5D-01, 5.3D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.198465 2 N s 159 10.756272 6 C s
101 -9.707786 4 C s 72 -8.947150 3 O s
39 5.780447 2 N s 97 5.266542 4 C s
155 4.348958 6 C s 343 -4.118857 13 O s
99 -4.016055 4 C py 103 -4.033586 4 C py
Vector 169 Occ=0.000000D+00 E= 1.084671D+00
MO Center= 2.4D-01, 2.4D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.976596 4 C s 39 7.669299 2 N s
159 6.757066 6 C s 281 -6.460071 11 C s
131 -5.098383 5 C px 72 -4.834596 3 O s
99 -4.852758 4 C py 103 -4.692688 4 C py
43 4.360473 2 N s 194 3.936239 8 C s
Vector 170 Occ=0.000000D+00 E= 1.093519D+00
MO Center= 2.0D-01, 1.8D-01, 1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.047140 4 C s 281 -7.497584 11 C s
126 -7.229616 5 C s 159 -5.601862 6 C s
101 5.222892 4 C s 43 -4.469734 2 N s
155 4.315296 6 C s 194 -4.015700 8 C s
128 3.921420 5 C py 372 3.916451 14 O s
Vector 171 Occ=0.000000D+00 E= 1.099251D+00
MO Center= 5.2D-01, -3.6D-01, 2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.284130 10 C s 97 5.650476 4 C s
257 5.281314 10 C px 199 5.002739 8 C px
281 -4.769865 11 C s 161 4.590538 6 C py
259 4.514605 10 C pz 198 -4.349248 8 C s
99 -3.612464 4 C py 159 -3.340847 6 C s
Vector 172 Occ=0.000000D+00 E= 1.110645D+00
MO Center= 5.3D-01, -4.1D-01, 4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.013519 8 C s 43 8.668751 2 N s
14 -7.081423 1 O s 200 6.147113 8 C py
101 -4.994269 4 C s 372 4.935235 14 O s
252 4.830492 10 C s 103 -4.686786 4 C py
198 4.510761 8 C s 130 -4.090422 5 C s
Vector 173 Occ=0.000000D+00 E= 1.119429D+00
MO Center= -7.3D-01, 1.3D+00, -9.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.064313 6 C s 101 -10.652759 4 C s
252 6.350130 10 C s 131 -6.127359 5 C px
126 -5.679849 5 C s 194 -5.167740 8 C s
104 -4.939632 4 C pz 133 -4.187963 5 C pz
281 4.181681 11 C s 103 -3.732912 4 C py
Vector 174 Occ=0.000000D+00 E= 1.121205D+00
MO Center= -5.2D-02, -1.6D-01, 5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.200109 4 C s 198 9.413592 8 C s
194 -9.219795 8 C s 159 8.977660 6 C s
130 -5.363971 5 C s 252 5.357081 10 C s
101 -5.038113 4 C s 126 -4.995357 5 C s
314 4.389394 12 N s 256 -4.266983 10 C s
Vector 175 Occ=0.000000D+00 E= 1.134062D+00
MO Center= -2.3D-01, 3.0D-01, -4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.329136 12 N s 43 -6.122433 2 N s
126 -6.042369 5 C s 155 5.480904 6 C s
372 -5.318513 14 O s 101 4.933565 4 C s
14 4.908429 1 O s 194 -4.876289 8 C s
159 -4.470382 6 C s 161 -4.464153 6 C py
Vector 176 Occ=0.000000D+00 E= 1.146634D+00
MO Center= 2.3D-01, -1.1D-01, 8.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.101250 8 C s 14 -8.681355 1 O s
343 -7.830982 13 O s 101 7.566018 4 C s
256 -7.133962 10 C s 281 6.829648 11 C s
194 6.622699 8 C s 130 -6.150289 5 C s
259 -5.132423 10 C pz 372 5.047633 14 O s
Vector 177 Occ=0.000000D+00 E= 1.152701D+00
MO Center= 3.3D-02, -7.6D-01, 5.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.309054 10 C s 126 -8.264978 5 C s
72 -6.106608 3 O s 194 -5.165204 8 C s
14 4.330746 1 O s 128 3.914116 5 C py
45 3.425551 2 N py 254 3.003868 10 C py
343 2.980620 13 O s 41 2.895674 2 N py
Vector 178 Occ=0.000000D+00 E= 1.160180D+00
MO Center= -3.2D-01, -2.8D-01, 4.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.451694 8 C s 281 -10.337918 11 C s
130 -10.255604 5 C s 372 8.451058 14 O s
343 -7.966438 13 O s 14 7.795856 1 O s
126 7.243692 5 C s 161 6.268458 6 C py
315 5.441092 12 N px 317 5.056006 12 N pz
Vector 179 Occ=0.000000D+00 E= 1.164940D+00
MO Center= -3.8D-01, 5.2D-01, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.528473 6 C s 43 9.375326 2 N s
126 8.356329 5 C s 198 8.349306 8 C s
372 -6.100397 14 O s 130 -6.052120 5 C s
72 -5.968611 3 O s 101 5.297963 4 C s
281 -4.923301 11 C s 97 -4.850023 4 C s
Vector 180 Occ=0.000000D+00 E= 1.175708D+00
MO Center= -8.2D-02, -1.0D+00, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.069769 4 C s 159 -15.005106 6 C s
314 -12.909712 12 N s 198 12.055354 8 C s
252 -7.232992 10 C s 343 6.963753 13 O s
130 -6.243392 5 C s 43 -6.075019 2 N s
133 5.607387 5 C pz 131 4.811577 5 C px
Vector 181 Occ=0.000000D+00 E= 1.179830D+00
MO Center= -1.6D-01, 1.1D+00, -2.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.674763 2 N s 159 10.442818 6 C s
72 -9.336073 3 O s 101 -8.466128 4 C s
97 7.486800 4 C s 103 -7.395494 4 C py
126 -7.306215 5 C s 194 -7.261144 8 C s
130 -6.706309 5 C s 45 6.457967 2 N py
Vector 182 Occ=0.000000D+00 E= 1.190596D+00
MO Center= 5.0D-01, -8.2D-01, 4.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -9.052391 10 C s 159 9.001982 6 C s
257 -8.108496 10 C px 198 5.742908 8 C s
126 -5.419118 5 C s 200 -5.251099 8 C py
201 -5.243082 8 C pz 14 -4.401071 1 O s
281 -4.042258 11 C s 43 3.575706 2 N s
Vector 183 Occ=0.000000D+00 E= 1.204320D+00
MO Center= 1.0D+00, -5.3D-01, 6.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.002886 6 C s 256 -13.188181 10 C s
200 -9.602182 8 C py 257 -8.477934 10 C px
72 -5.741251 3 O s 101 -5.683134 4 C s
201 -5.699781 8 C pz 155 -5.395537 6 C s
199 -5.176691 8 C px 161 -4.978663 6 C py
Vector 184 Occ=0.000000D+00 E= 1.208145D+00
MO Center= 4.8D-01, -1.6D-01, 4.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 13.184169 10 C s 194 12.292171 8 C s
252 -11.562995 10 C s 314 -11.484187 12 N s
200 9.636794 8 C py 257 8.623943 10 C px
155 -8.028457 6 C s 101 -7.876779 4 C s
161 7.518207 6 C py 198 -7.241266 8 C s
Vector 185 Occ=0.000000D+00 E= 1.210589D+00
MO Center= -3.5D-02, -3.8D-01, 1.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.965748 11 C s 126 -7.900514 5 C s
314 7.804465 12 N s 194 7.381903 8 C s
368 7.175095 14 O s 97 -7.027792 4 C s
99 6.981708 4 C py 223 -6.382416 9 O s
283 5.504738 11 C py 198 -4.000233 8 C s
Vector 186 Occ=0.000000D+00 E= 1.217883D+00
MO Center= 1.8D-01, 7.5D-01, 5.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.301511 4 C s 194 -8.958981 8 C s
155 8.716957 6 C s 256 6.735731 10 C s
159 -6.366129 6 C s 257 5.743832 10 C px
200 5.517992 8 C py 126 -5.081408 5 C s
14 4.883176 1 O s 161 4.890490 6 C py
Vector 187 Occ=0.000000D+00 E= 1.231645D+00
MO Center= -4.8D-03, 7.9D-01, 6.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.393052 8 C s 159 7.882601 6 C s
97 7.427520 4 C s 256 -6.795174 10 C s
281 -6.494313 11 C s 126 6.040836 5 C s
257 -4.620491 10 C px 283 -4.343754 11 C py
130 -4.120586 5 C s 223 3.841437 9 O s
Vector 188 Occ=0.000000D+00 E= 1.238895D+00
MO Center= 2.2D-01, -1.3D-01, 4.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.445279 1 O s 198 -8.156645 8 C s
45 7.208061 2 N py 72 -7.134602 3 O s
223 -4.729356 9 O s 195 4.692097 8 C px
130 4.568969 5 C s 285 3.973233 11 C s
43 -3.890897 2 N s 155 3.637501 6 C s
Vector 189 Occ=0.000000D+00 E= 1.249325D+00
MO Center= -2.3D-01, -1.1D-01, -3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.005580 8 C s 159 -12.559538 6 C s
283 10.764412 11 C py 252 9.968647 10 C s
72 9.893581 3 O s 314 -9.872475 12 N s
194 -9.073146 8 C s 161 8.689839 6 C py
130 -8.567833 5 C s 14 -7.993954 1 O s
Vector 190 Occ=0.000000D+00 E= 1.261399D+00
MO Center= 1.1D-01, 5.9D-01, 1.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.488156 5 C s 155 -16.373258 6 C s
281 14.719469 11 C s 43 -14.145368 2 N s
252 -7.766345 10 C s 198 6.457546 8 C s
128 -6.067976 5 C py 72 5.918485 3 O s
103 4.944249 4 C py 14 4.903920 1 O s
Vector 191 Occ=0.000000D+00 E= 1.273048D+00
MO Center= 3.1D-02, 2.3D-01, 2.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.861163 13 O s 126 -7.770504 5 C s
194 -7.411633 8 C s 155 6.825603 6 C s
372 -6.632458 14 O s 198 -6.329348 8 C s
252 5.534002 10 C s 317 -5.256517 12 N pz
43 -4.645683 2 N s 315 -4.638981 12 N px
Vector 192 Occ=0.000000D+00 E= 1.284094D+00
MO Center= -7.7D-01, -7.4D-01, -5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.088017 14 O s 343 -12.932006 13 O s
317 10.351592 12 N pz 10 -9.859822 1 O s
315 9.645048 12 N px 159 9.237175 6 C s
14 8.552182 1 O s 259 -8.255911 10 C pz
256 -8.169668 10 C s 368 -8.203384 14 O s
Vector 193 Occ=0.000000D+00 E= 1.294976D+00
MO Center= -2.7D-02, 1.4D+00, -2.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 16.002660 10 C s 72 -12.794172 3 O s
68 9.428086 3 O s 45 8.333647 2 N py
103 -6.802783 4 C py 101 -6.396463 4 C s
97 6.333489 4 C s 14 6.252535 1 O s
223 -6.107848 9 O s 343 5.961926 13 O s
Vector 194 Occ=0.000000D+00 E= 1.298604D+00
MO Center= -1.6D-01, -9.0D-01, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 14.073665 12 N s 343 -9.166400 13 O s
252 -8.233352 10 C s 43 8.111411 2 N s
256 -7.475330 10 C s 159 6.772828 6 C s
339 6.407826 13 O s 310 -5.583254 12 N s
259 -5.530838 10 C pz 281 5.447633 11 C s
Vector 195 Occ=0.000000D+00 E= 1.313706D+00
MO Center= 1.7D-01, -8.3D-02, 6.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 19.143503 11 C s 252 -15.345093 10 C s
97 -15.136713 4 C s 155 -12.067337 6 C s
72 -10.403135 3 O s 195 -10.205665 8 C px
126 9.213498 5 C s 223 8.970063 9 O s
314 7.789783 12 N s 45 7.533076 2 N py
Vector 196 Occ=0.000000D+00 E= 1.325475D+00
MO Center= 1.4D-01, 5.8D-01, 2.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.132812 6 C s 155 10.477061 6 C s
101 8.590169 4 C s 314 -8.320581 12 N s
43 -7.840710 2 N s 97 6.729890 4 C s
72 6.481028 3 O s 194 -6.099493 8 C s
281 5.839037 11 C s 195 5.224626 8 C px
Vector 197 Occ=0.000000D+00 E= 1.334661D+00
MO Center= -8.4D-02, -5.1D-01, 1.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.624157 8 C s 126 14.018503 5 C s
97 -12.721596 4 C s 130 -12.421922 5 C s
252 10.566048 10 C s 43 10.377344 2 N s
372 10.186616 14 O s 159 8.109273 6 C s
256 -7.947525 10 C s 343 -7.756050 13 O s
Vector 198 Occ=0.000000D+00 E= 1.339993D+00
MO Center= 3.8D-01, 5.3D-01, 3.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.385599 11 C s 126 -8.397365 5 C s
194 -5.956458 8 C s 372 5.826805 14 O s
223 5.637427 9 O s 198 5.236453 8 C s
343 -4.782014 13 O s 196 4.384492 8 C py
259 -4.191247 10 C pz 317 4.153438 12 N pz
Vector 199 Occ=0.000000D+00 E= 1.342887D+00
MO Center= 1.8D-01, 3.4D-01, 2.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 12.643296 13 O s 256 11.375354 10 C s
72 -10.123078 3 O s 101 -9.703883 4 C s
257 9.619207 10 C px 372 -9.113352 14 O s
103 -9.035789 4 C py 259 8.683556 10 C pz
161 8.414198 6 C py 315 -8.305664 12 N px
Vector 200 Occ=0.000000D+00 E= 1.368921D+00
MO Center= 2.1D-02, 2.6D-01, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 21.752539 4 C s 281 -21.324832 11 C s
314 9.834679 12 N s 99 -9.180047 4 C py
283 -7.637198 11 C py 343 -6.713699 13 O s
155 -6.358321 6 C s 339 5.686024 13 O s
198 5.578072 8 C s 252 5.189373 10 C s
Vector 201 Occ=0.000000D+00 E= 1.378371D+00
MO Center= 1.2D-01, 3.6D-01, 7.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.346066 6 C s 97 -7.049194 4 C s
159 -6.918075 6 C s 101 6.613065 4 C s
100 -6.086332 4 C pz 127 -5.465957 5 C px
99 -5.050319 4 C py 129 -4.527227 5 C pz
194 -4.326573 8 C s 98 -4.265036 4 C px
Vector 202 Occ=0.000000D+00 E= 1.384088D+00
MO Center= 4.9D-01, -4.1D-01, 2.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.233673 6 C s 97 11.707899 4 C s
126 -10.707783 5 C s 196 -6.743714 8 C py
43 -5.079484 2 N s 72 4.881047 3 O s
128 4.420066 5 C py 157 -3.667020 6 C py
68 -3.595678 3 O s 158 -3.586323 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.405110D+00
MO Center= 1.8D-01, 5.1D-01, 1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.237788 4 C s 159 9.697301 6 C s
281 -9.251276 11 C s 253 -6.564963 10 C px
157 -6.466735 6 C py 196 -6.233198 8 C py
283 6.212082 11 C py 314 6.115278 12 N s
256 -5.705855 10 C s 194 -5.637232 8 C s
Vector 204 Occ=0.000000D+00 E= 1.422964D+00
MO Center= 6.1D-01, 2.5D-01, 4.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.803766 6 C s 194 -11.366283 8 C s
281 8.822028 11 C s 196 -7.873564 8 C py
43 7.040581 2 N s 126 -6.753199 5 C s
198 6.157827 8 C s 223 -5.618844 9 O s
256 -4.980697 10 C s 157 -4.787335 6 C py
Vector 205 Occ=0.000000D+00 E= 1.450824D+00
MO Center= 3.2D-01, -2.5D-02, 3.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 24.334760 10 C s 281 -18.728690 11 C s
194 -12.801752 8 C s 97 10.768244 4 C s
126 -7.741851 5 C s 159 6.720032 6 C s
155 4.952817 6 C s 310 -4.748955 12 N s
132 4.260120 5 C py 248 -3.970139 10 C s
Vector 206 Occ=0.000000D+00 E= 1.465363D+00
MO Center= 1.9D-01, 5.8D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.734910 4 C s 155 12.193526 6 C s
281 -10.148039 11 C s 126 -7.278663 5 C s
252 7.071923 10 C s 159 -6.860670 6 C s
101 5.922742 4 C s 314 -5.916877 12 N s
194 -5.107156 8 C s 310 4.208252 12 N s
Vector 207 Occ=0.000000D+00 E= 1.477763D+00
MO Center= -4.1D-01, 5.4D-01, -5.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.104346 6 C s 101 -8.214031 4 C s
97 7.204235 4 C s 39 -5.623595 2 N s
314 -5.322806 12 N s 103 -4.949712 4 C py
343 4.867059 13 O s 155 -4.405614 6 C s
281 -4.114852 11 C s 194 -3.944588 8 C s
Vector 208 Occ=0.000000D+00 E= 1.494474D+00
MO Center= 1.6D-01, 6.2D-01, 2.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 18.073784 11 C s 97 -16.310793 4 C s
252 -14.786330 10 C s 155 -14.471940 6 C s
126 13.215887 5 C s 194 11.373556 8 C s
43 7.035896 2 N s 99 5.718836 4 C py
223 5.547418 9 O s 195 -5.412229 8 C px
Vector 209 Occ=0.000000D+00 E= 1.501290D+00
MO Center= -4.7D-02, 7.5D-01, 8.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.072387 4 C s 283 -6.629857 11 C py
99 -6.346450 4 C py 253 4.272742 10 C px
161 -4.211812 6 C py 126 3.972183 5 C s
310 3.956952 12 N s 132 3.746190 5 C py
252 -3.288162 10 C s 281 -3.228148 11 C s
Vector 210 Occ=0.000000D+00 E= 1.512798D+00
MO Center= -5.5D-01, 5.2D-01, -6.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 14.729323 11 C s 252 -7.110366 10 C s
97 -6.985099 4 C s 99 3.360929 4 C py
43 2.898391 2 N s 198 2.741063 8 C s
39 2.718300 2 N s 100 2.675906 4 C pz
254 -2.587139 10 C py 130 -2.499086 5 C s
Vector 211 Occ=0.000000D+00 E= 1.529060D+00
MO Center= 6.5D-03, -1.5D-01, 1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.421037 5 C s 155 -7.730652 6 C s
97 -6.878395 4 C s 223 6.270927 9 O s
198 5.947407 8 C s 195 -4.064127 8 C px
130 -4.028456 5 C s 43 3.376337 2 N s
132 3.236875 5 C py 103 -3.138667 4 C py
Vector 212 Occ=0.000000D+00 E= 1.548829D+00
MO Center= -2.8D-01, -8.6D-01, 2.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.503477 4 C s 283 -9.011805 11 C py
159 -8.638169 6 C s 155 7.135121 6 C s
99 -6.262249 4 C py 198 -5.619765 8 C s
39 -5.436747 2 N s 100 -5.088404 4 C pz
194 -4.964802 8 C s 253 4.838694 10 C px
Vector 213 Occ=0.000000D+00 E= 1.580173D+00
MO Center= 5.1D-01, 7.3D-01, 6.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.919204 5 C s 198 6.463384 8 C s
314 -4.153124 12 N s 194 3.612099 8 C s
281 3.526300 11 C s 101 3.473275 4 C s
132 2.972905 5 C py 257 -2.925139 10 C px
390 -2.837462 15 H s 155 -2.790818 6 C s
Vector 214 Occ=0.000000D+00 E= 1.599155D+00
MO Center= 4.7D-01, -1.3D-01, 4.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.376304 6 C s 194 -10.651742 8 C s
126 -9.174616 5 C s 196 -4.542214 8 C py
39 4.433063 2 N s 157 -4.095561 6 C py
254 3.922184 10 C py 281 -3.168419 11 C s
100 2.997324 4 C pz 101 -2.851349 4 C s
Vector 215 Occ=0.000000D+00 E= 1.622612D+00
MO Center= 1.2D-01, 8.4D-01, 3.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.507672 6 C s 281 -6.507486 11 C s
252 6.237630 10 C s 256 -3.853261 10 C s
101 -3.710260 4 C s 254 3.647225 10 C py
194 -3.472599 8 C s 223 -3.364565 9 O s
310 3.197951 12 N s 195 3.173369 8 C px
Vector 216 Occ=0.000000D+00 E= 1.671578D+00
MO Center= -4.8D-01, 7.0D-01, -5.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.371452 2 N s 198 -3.626804 8 C s
159 3.209563 6 C s 194 3.020481 8 C s
130 2.734355 5 C s 41 -2.575590 2 N py
254 -2.485964 10 C py 100 2.187211 4 C pz
99 -2.120935 4 C py 101 -2.089481 4 C s
Vector 217 Occ=0.000000D+00 E= 1.680346D+00
MO Center= 1.0D+00, -4.2D-01, 6.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.050583 6 C s 200 -3.995413 8 C py
256 -3.765158 10 C s 281 -3.418407 11 C s
257 -3.291975 10 C px 253 3.176385 10 C px
314 -2.956838 12 N s 194 -2.847503 8 C s
310 2.802641 12 N s 39 2.639028 2 N s
Vector 218 Occ=0.000000D+00 E= 1.697701D+00
MO Center= 3.3D-01, -6.1D-01, 2.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.828531 11 C s 310 -9.753360 12 N s
155 -9.229250 6 C s 126 8.793389 5 C s
39 -8.163058 2 N s 254 -7.333603 10 C py
194 7.108510 8 C s 312 -5.283793 12 N py
100 -3.970282 4 C pz 252 -3.937723 10 C s
Vector 219 Occ=0.000000D+00 E= 1.704665D+00
MO Center= 1.5D-01, 2.8D-01, -3.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.605744 2 N s 42 3.544876 2 N pz
281 -3.555898 11 C s 99 -3.145861 4 C py
159 3.036444 6 C s 101 -2.822371 4 C s
155 2.737558 6 C s 103 -2.675282 4 C py
131 -2.381182 5 C px 161 2.284251 6 C py
Vector 220 Occ=0.000000D+00 E= 1.732715D+00
MO Center= -1.2D-01, -7.8D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.409517 11 C py 99 6.267266 4 C py
97 -5.428795 4 C s 281 4.560131 11 C s
196 -3.905893 8 C py 198 -3.505790 8 C s
253 -3.506707 10 C px 310 -3.474758 12 N s
223 -2.897877 9 O s 252 2.726470 10 C s
Vector 221 Occ=0.000000D+00 E= 1.759627D+00
MO Center= 2.8D-01, -3.0D-01, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.379663 6 C s 101 -4.321591 4 C s
41 -3.358941 2 N py 103 -3.276029 4 C py
100 3.217905 4 C pz 310 3.059277 12 N s
194 -2.876231 8 C s 126 -2.455712 5 C s
252 2.447251 10 C s 131 -2.131466 5 C px
Vector 222 Occ=0.000000D+00 E= 1.795161D+00
MO Center= 1.5D-01, -1.4D+00, 5.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -3.774927 14 O s 310 3.715703 12 N s
311 -3.635917 12 N px 313 -3.625726 12 N pz
339 3.214918 13 O s 252 3.082281 10 C s
39 2.707636 2 N s 281 -2.645392 11 C s
43 -2.440286 2 N s 314 -2.380124 12 N s
Vector 223 Occ=0.000000D+00 E= 1.811768D+00
MO Center= -5.8D-01, 1.0D+00, -5.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.369175 2 N pz 10 4.294821 1 O s
281 -4.146326 11 C s 99 -4.027612 4 C py
126 -3.461018 5 C s 155 3.332446 6 C s
41 3.242115 2 N py 68 -3.021666 3 O s
43 2.736020 2 N s 252 2.571847 10 C s
Vector 224 Occ=0.000000D+00 E= 1.826899D+00
MO Center= -5.0D-01, 3.9D-01, -6.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.881090 3 O s 41 3.853879 2 N py
252 3.818207 10 C s 43 -3.623108 2 N s
42 2.709256 2 N pz 101 2.439169 4 C s
283 2.316698 11 C py 10 2.289960 1 O s
14 2.197953 1 O s 39 2.147015 2 N s
Vector 225 Occ=0.000000D+00 E= 1.842824D+00
MO Center= -1.8D-01, 9.1D-01, -1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -6.528053 12 N s 256 6.159887 10 C s
126 5.366185 5 C s 310 5.371131 12 N s
97 4.006193 4 C s 155 -3.871475 6 C s
198 -3.515071 8 C s 159 -3.139176 6 C s
259 2.969905 10 C pz 142 2.915878 5 C dxz
Vector 226 Occ=0.000000D+00 E= 1.850748D+00
MO Center= -2.6D-01, -2.3D-01, -1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.290644 2 N s 43 -6.891286 2 N s
159 -6.178627 6 C s 310 6.204901 12 N s
314 -6.003206 12 N s 256 5.432510 10 C s
101 3.857082 4 C s 283 3.708537 11 C py
97 -3.466448 4 C s 198 -3.149552 8 C s
Vector 227 Occ=0.000000D+00 E= 1.880728D+00
MO Center= 3.5D-02, -2.4D-03, 4.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.855129 2 N s 310 -5.769108 12 N s
155 -3.429369 6 C s 43 -3.176839 2 N s
339 2.983996 13 O s 314 2.887826 12 N s
194 -2.863144 8 C s 159 -2.791919 6 C s
101 2.722397 4 C s 172 -2.661172 6 C dyy
Vector 228 Occ=0.000000D+00 E= 1.891952D+00
MO Center= -5.1D-01, 1.1D-02, -2.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -6.780259 12 N s 99 6.195800 4 C py
283 5.627784 11 C py 97 -5.381207 4 C s
281 5.373432 11 C s 314 4.739723 12 N s
155 -4.441084 6 C s 159 4.291339 6 C s
256 -3.967837 10 C s 39 -3.500393 2 N s
Vector 229 Occ=0.000000D+00 E= 1.901456D+00
MO Center= 5.3D-02, -3.3D-01, -3.4D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -5.917613 11 C py 97 5.508365 4 C s
252 -3.708963 10 C s 99 -3.641801 4 C py
39 -3.347894 2 N s 310 -3.255431 12 N s
198 3.150002 8 C s 130 -2.655651 5 C s
253 2.306117 10 C px 372 2.293286 14 O s
Vector 230 Occ=0.000000D+00 E= 1.914862D+00
MO Center= 6.6D-02, 8.2D-02, -7.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.777301 2 N s 310 -5.811880 12 N s
256 -5.069655 10 C s 314 4.601990 12 N s
257 -3.606034 10 C px 161 -3.438932 6 C py
200 -3.109742 8 C py 43 -2.652899 2 N s
101 2.637558 4 C s 287 2.572692 11 C py
Vector 231 Occ=0.000000D+00 E= 1.942143D+00
MO Center= -2.0D-01, 8.5D-01, -2.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.870491 2 N s 97 -4.800275 4 C s
314 -4.749494 12 N s 252 3.609020 10 C s
115 -3.523431 4 C dyz 310 3.194309 12 N s
389 3.144803 15 H s 144 -2.983920 5 C dyz
112 -2.944480 4 C dxy 159 -2.871094 6 C s
Vector 232 Occ=0.000000D+00 E= 1.963093D+00
MO Center= -4.1D-02, 7.2D-02, 3.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.947796 4 C s 283 -7.799851 11 C py
99 -5.772256 4 C py 281 -4.417597 11 C s
253 4.052707 10 C px 143 3.319618 5 C dyy
43 -3.023030 2 N s 389 -2.904414 15 H s
155 2.881114 6 C s 122 2.693158 5 C s
Vector 233 Occ=0.000000D+00 E= 2.078726D+00
MO Center= 4.8D-01, -1.2D+00, 6.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.654017 12 N s 198 -3.796545 8 C s
298 3.614060 11 C dyy 194 -2.964175 8 C s
253 2.621709 10 C px 248 -2.553377 10 C s
151 -2.536162 6 C s 266 -2.514206 10 C dxx
130 2.499813 5 C s 223 -2.463990 9 O s
Vector 234 Occ=0.000000D+00 E= 2.092183D+00
MO Center= 7.0D-01, -3.1D-03, 2.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.341413 2 N s 122 3.650494 5 C s
298 3.456691 11 C dyy 143 3.360228 5 C dyy
151 -3.015046 6 C s 93 -2.944340 4 C s
169 -2.889485 6 C dxx 389 -2.686598 15 H s
176 2.470479 7 H s 212 2.421470 8 C dyz
Vector 235 Occ=0.000000D+00 E= 2.105176D+00
MO Center= -6.4D-01, 1.4D+00, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -6.391985 10 C s 281 6.330353 11 C s
126 5.954715 5 C s 97 -4.893337 4 C s
194 4.321700 8 C s 155 -3.903790 6 C s
310 -3.235473 12 N s 198 2.980036 8 C s
254 -2.929359 10 C py 176 -2.896954 7 H s
Vector 236 Occ=0.000000D+00 E= 2.128932D+00
MO Center= -6.1D-02, -1.5D+00, 3.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.744204 10 C s 281 -4.121849 11 C s
254 3.077665 10 C py 194 -2.914315 8 C s
126 -2.418065 5 C s 97 2.268510 4 C s
155 2.155005 6 C s 198 2.140954 8 C s
314 1.972897 12 N s 39 1.838380 2 N s
Vector 237 Occ=0.000000D+00 E= 2.218544D+00
MO Center= -3.6D-01, -1.1D-01, -1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.903889 10 C s 198 -6.966503 8 C s
257 5.114094 10 C px 143 4.805213 5 C dyy
389 -4.736743 15 H s 310 4.116683 12 N s
259 4.069667 10 C pz 130 3.343664 5 C s
176 3.340214 7 H s 200 3.324196 8 C py
Vector 238 Occ=0.000000D+00 E= 2.246202D+00
MO Center= -5.5D-02, 1.2D-01, -1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 6.520834 7 H s 143 6.303065 5 C dyy
389 -5.567216 15 H s 171 -5.338089 6 C dxz
151 -4.877733 6 C s 281 4.829329 11 C s
122 4.574971 5 C s 169 -4.389379 6 C dxx
310 -4.138333 12 N s 174 -3.473112 6 C dzz
Vector 239 Occ=0.000000D+00 E= 2.292845D+00
MO Center= -4.2D-01, 2.5D-01, -4.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.844361 7 H s 155 3.647969 6 C s
314 -3.645558 12 N s 389 -3.620449 15 H s
143 3.450926 5 C dyy 171 -3.198019 6 C dxz
126 -3.096764 5 C s 169 -2.606582 6 C dxx
151 -2.424027 6 C s 194 -2.321367 8 C s
Vector 240 Occ=0.000000D+00 E= 2.320456D+00
MO Center= -4.6D-01, -1.2D-01, -2.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.996623 2 N s 114 2.260831 4 C dyy
298 -2.241180 11 C dyy 93 2.191780 4 C s
143 -2.132164 5 C dyy 122 -2.087155 5 C s
296 2.083657 11 C dxy 248 2.071224 10 C s
277 -1.993882 11 C s 151 1.922043 6 C s
Vector 241 Occ=0.000000D+00 E= 2.385739D+00
MO Center= 1.9D-01, -8.1D-01, 2.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 3.912028 11 C dyy 310 -3.602277 12 N s
195 -3.341741 8 C px 159 3.145456 6 C s
266 -3.146058 10 C dxx 283 3.126022 11 C py
99 3.049822 4 C py 281 3.026825 11 C s
97 -2.850271 4 C s 93 -2.592609 4 C s
Vector 242 Occ=0.000000D+00 E= 2.429487D+00
MO Center= 2.4D-01, -2.4D-01, 2.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.799209 6 C s 176 5.984350 7 H s
389 -5.317574 15 H s 170 -5.008447 6 C dxy
298 -4.824920 11 C dyy 126 -4.740640 5 C s
171 -4.614324 6 C dxz 209 -4.599890 8 C dxy
143 4.370453 5 C dyy 39 4.059610 2 N s
Vector 243 Occ=0.000000D+00 E= 2.501232D+00
MO Center= -2.9D-01, -1.0D+00, 1.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 5.820060 12 N s 314 -5.510083 12 N s
368 -4.960443 14 O s 339 -4.697703 13 O s
68 -3.939088 3 O s 223 -3.688956 9 O s
39 3.009549 2 N s 252 2.593934 10 C s
194 2.389398 8 C s 312 -2.202358 12 N py
Vector 244 Occ=0.000000D+00 E= 2.515573D+00
MO Center= -4.0D-01, 1.0D+00, -7.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.128317 2 N s 68 -6.140106 3 O s
310 -4.906320 12 N s 10 -4.517591 1 O s
159 3.958356 6 C s 101 -3.779453 4 C s
97 -3.750187 4 C s 281 3.540379 11 C s
339 3.291316 13 O s 70 3.258064 3 O py
Vector 245 Occ=0.000000D+00 E= 2.525133D+00
MO Center= -2.3D-02, 1.1D+00, -3.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.648404 2 N s 176 3.450224 7 H s
143 2.966667 5 C dyy 389 -2.964429 15 H s
68 -2.827894 3 O s 256 2.737419 10 C s
170 -2.696881 6 C dxy 209 -2.695344 8 C dxy
10 -2.668233 1 O s 252 -2.674876 10 C s
Vector 246 Occ=0.000000D+00 E= 2.540860D+00
MO Center= 6.7D-01, -8.7D-01, 4.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.678920 6 C s 256 -5.359849 10 C s
223 5.289373 9 O s 368 -5.162968 14 O s
155 -4.896394 6 C s 209 3.994720 8 C dxy
257 -3.694789 10 C px 200 -3.240779 8 C py
126 3.068073 5 C s 195 -3.017617 8 C px
Vector 247 Occ=0.000000D+00 E= 2.566960D+00
MO Center= 1.3D-01, -1.3D+00, 3.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.523247 13 O s 223 -5.947647 9 O s
281 -5.248649 11 C s 10 5.188940 1 O s
313 -4.955957 12 N pz 368 -4.359377 14 O s
97 4.148212 4 C s 195 3.985111 8 C px
252 4.003053 10 C s 155 3.847261 6 C s
Vector 248 Occ=0.000000D+00 E= 2.579789D+00
MO Center= -8.0D-01, 9.2D-01, -1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.550498 1 O s 159 6.525182 6 C s
68 -6.251624 3 O s 41 5.938551 2 N py
101 -4.678988 4 C s 42 4.465386 2 N pz
339 -4.002797 13 O s 13 3.653670 1 O pz
99 -3.473839 4 C py 72 -3.246418 3 O s
Vector 249 Occ=0.000000D+00 E= 2.601222D+00
MO Center= 6.9D-01, -1.3D+00, 4.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.499082 9 O s 159 -6.591753 6 C s
368 -3.906421 14 O s 256 3.832691 10 C s
194 -3.533849 8 C s 101 3.384636 4 C s
190 -3.360566 8 C s 200 3.139559 8 C py
252 -3.126251 10 C s 225 2.891958 9 O py
Vector 250 Occ=0.000000D+00 E= 2.689124D+00
MO Center= -1.3D-01, -1.6D+00, 4.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.590917 12 N s 343 -3.161513 13 O s
97 3.119743 4 C s 281 -3.110577 11 C s
256 -2.661875 10 C s 372 -2.660258 14 O s
43 -2.580223 2 N s 326 2.466600 12 N dxz
368 2.411441 14 O s 14 1.948192 1 O s
Vector 251 Occ=0.000000D+00 E= 2.699075D+00
MO Center= -7.8D-01, 1.9D+00, -1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.016267 2 N s 57 3.523862 2 N dyz
314 3.356909 12 N s 14 -3.239116 1 O s
72 -2.715245 3 O s 68 2.100369 3 O s
115 -1.898398 4 C dyz 54 1.870844 2 N dxy
256 -1.830475 10 C s 343 -1.833651 13 O s
Vector 252 Occ=0.000000D+00 E= 2.748965D+00
MO Center= 5.5D-01, 2.0D-01, 7.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.785606 8 C s 130 -3.744858 5 C s
283 3.218939 11 C py 252 3.160376 10 C s
97 -3.001054 4 C s 39 2.315737 2 N s
314 -2.299769 12 N s 310 -2.211570 12 N s
99 2.120055 4 C py 372 2.067461 14 O s
Vector 253 Occ=0.000000D+00 E= 2.824810D+00
MO Center= 6.7D-01, 5.8D-01, 6.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.163340 2 N s 97 -2.645056 4 C s
223 2.087603 9 O s 159 -2.006507 6 C s
283 1.921751 11 C py 314 -1.887752 12 N s
310 -1.867250 12 N s 198 1.676341 8 C s
389 -1.617151 15 H s 101 1.547296 4 C s
Vector 254 Occ=0.000000D+00 E= 2.864155D+00
MO Center= 8.1D-01, 1.3D+00, 9.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.453714 7 H s 223 -4.061222 9 O s
155 3.905027 6 C s 97 -3.413003 4 C s
195 2.974026 8 C px 389 2.962838 15 H s
283 2.832803 11 C py 99 2.461592 4 C py
196 -2.399269 8 C py 156 -2.344765 6 C px
Vector 255 Occ=0.000000D+00 E= 2.913509D+00
MO Center= 6.7D-01, 4.4D-01, 6.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.159103 5 C s 155 -5.471575 6 C s
128 -3.619610 5 C py 156 2.539967 6 C px
389 2.241711 15 H s 97 -2.200582 4 C s
252 -1.992770 10 C s 198 -1.926311 8 C s
158 1.854810 6 C pz 314 -1.811930 12 N s
Vector 256 Occ=0.000000D+00 E= 2.936235D+00
MO Center= -5.8D-02, 1.8D-01, 5.5D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.131950 6 C s 281 -5.126605 11 C s
126 -3.579420 5 C s 99 -2.472847 4 C py
176 2.399434 7 H s 389 -2.381346 15 H s
143 2.222407 5 C dyy 161 2.144212 6 C py
151 -2.106804 6 C s 122 2.022907 5 C s
Vector 257 Occ=0.000000D+00 E= 2.949819D+00
MO Center= 4.8D-01, 2.7D-01, 4.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.202239 6 C s 314 2.865877 12 N s
126 -2.661422 5 C s 156 -1.731702 6 C px
159 -1.692089 6 C s 223 -1.628451 9 O s
158 -1.607410 6 C pz 176 1.518721 7 H s
101 1.493432 4 C s 195 1.374230 8 C px
Vector 258 Occ=0.000000D+00 E= 2.979013D+00
MO Center= 5.8D-01, 3.3D-01, 5.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.035543 6 C s 256 4.629511 10 C s
159 -4.357243 6 C s 126 -3.710757 5 C s
200 2.593640 8 C py 252 2.507619 10 C s
194 -2.471044 8 C s 287 -2.440765 11 C py
389 -2.429392 15 H s 314 -2.383311 12 N s
Vector 259 Occ=0.000000D+00 E= 3.051124D+00
MO Center= -2.9D-02, 1.6D-01, 1.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.784975 5 C s 314 1.979991 12 N s
155 -1.946457 6 C s 343 -1.711987 13 O s
252 -1.638956 10 C s 122 -1.537512 5 C s
97 -1.413434 4 C s 41 1.377557 2 N py
389 1.349633 15 H s 339 1.295077 13 O s
Vector 260 Occ=0.000000D+00 E= 3.081149D+00
MO Center= 4.4D-01, 5.2D-01, 4.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.849975 5 C s 155 -4.304739 6 C s
198 3.286849 8 C s 43 3.233410 2 N s
314 3.152837 12 N s 128 -2.474240 5 C py
97 -2.415907 4 C s 10 2.401925 1 O s
310 -2.035063 12 N s 122 -1.968717 5 C s
Vector 261 Occ=0.000000D+00 E= 3.099683D+00
MO Center= 4.0D-01, 5.1D-01, 3.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.504781 10 C s 159 3.479881 6 C s
155 2.966425 6 C s 39 2.285462 2 N s
281 -2.166211 11 C s 101 -2.111487 4 C s
14 -1.900858 1 O s 10 1.713041 1 O s
43 1.671820 2 N s 368 1.600490 14 O s
Vector 262 Occ=0.000000D+00 E= 3.136515D+00
MO Center= -1.3D-01, 1.9D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.564070 6 C s 101 3.409224 4 C s
43 -3.007593 2 N s 14 2.913539 1 O s
97 -2.840729 4 C s 372 2.582802 14 O s
10 -2.041418 1 O s 267 1.906654 10 C dxy
343 -1.901584 13 O s 277 1.734507 11 C s
Vector 263 Occ=0.000000D+00 E= 3.152130D+00
MO Center= 5.5D-01, -1.6D-01, 3.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.110164 9 O s 155 -6.336616 6 C s
198 6.193543 8 C s 126 4.804999 5 C s
372 3.973704 14 O s 130 -3.642829 5 C s
194 2.906027 8 C s 195 -2.842867 8 C px
156 2.789047 6 C px 101 2.747957 4 C s
Vector 264 Occ=0.000000D+00 E= 3.164486D+00
MO Center= 5.4D-01, -9.1D-01, 6.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.817242 12 N s 343 -6.228135 13 O s
339 5.835792 13 O s 223 5.055420 9 O s
198 4.039094 8 C s 126 3.582282 5 C s
281 2.973149 11 C s 256 -2.919272 10 C s
155 -2.715053 6 C s 101 2.488299 4 C s
Vector 265 Occ=0.000000D+00 E= 3.183156D+00
MO Center= -7.9D-02, 4.4D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.869791 6 C s 314 -3.766668 12 N s
126 -3.205938 5 C s 283 -2.684149 11 C py
194 -2.663672 8 C s 368 -2.297535 14 O s
72 2.158828 3 O s 372 2.110774 14 O s
99 -1.914588 4 C py 343 1.889067 13 O s
Vector 266 Occ=0.000000D+00 E= 3.210420D+00
MO Center= -2.2D-01, 8.4D-02, -2.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.932926 2 N s 72 -7.550289 3 O s
101 -6.696415 4 C s 314 -5.804541 12 N s
103 -5.366365 4 C py 368 -5.357633 14 O s
68 5.179904 3 O s 372 5.087876 14 O s
10 4.636044 1 O s 223 4.590562 9 O s
Vector 267 Occ=0.000000D+00 E= 3.233308D+00
MO Center= -4.8D-01, 1.0D+00, -9.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.601624 1 O s 10 -8.986876 1 O s
43 -6.839705 2 N s 72 -6.133261 3 O s
45 5.739148 2 N py 198 -4.862679 8 C s
46 4.204049 2 N pz 314 -3.356360 12 N s
343 3.297537 13 O s 285 2.915853 11 C s
Vector 268 Occ=0.000000D+00 E= 3.239826D+00
MO Center= 1.8D-01, 1.3D+00, -6.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.231903 3 O s 101 6.575435 4 C s
159 -6.471893 6 C s 68 -6.175473 3 O s
103 5.067436 4 C py 43 -4.722632 2 N s
45 -4.633728 2 N py 194 4.050350 8 C s
155 -3.873559 6 C s 131 3.548964 5 C px
Vector 269 Occ=0.000000D+00 E= 3.252836D+00
MO Center= -1.3D-01, -8.4D-01, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -10.211612 14 O s 343 9.293447 13 O s
368 7.173457 14 O s 339 -6.261743 13 O s
317 -5.915656 12 N pz 315 -5.147056 12 N px
14 -4.864681 1 O s 10 4.315788 1 O s
159 -3.921912 6 C s 259 3.425551 10 C pz
Vector 270 Occ=0.000000D+00 E= 3.262484D+00
MO Center= 6.3D-02, 1.8D-01, 3.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.075393 3 O s 372 7.749480 14 O s
68 -6.505188 3 O s 368 -6.187365 14 O s
14 -5.613600 1 O s 223 -5.487142 9 O s
343 -4.717112 13 O s 10 4.689261 1 O s
45 -4.446310 2 N py 159 -4.155458 6 C s
Vector 271 Occ=0.000000D+00 E= 3.264699D+00
MO Center= 6.6D-02, -5.1D-01, 3.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.070983 12 N s 43 8.773870 2 N s
343 -8.512957 13 O s 339 6.676985 13 O s
72 -6.484981 3 O s 159 6.186325 6 C s
101 -5.594496 4 C s 68 4.297650 3 O s
256 -3.633421 10 C s 223 -3.353450 9 O s
Vector 272 Occ=0.000000D+00 E= 3.292946D+00
MO Center= 6.4D-01, 5.8D-01, 5.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.161960 9 O s 252 -5.734528 10 C s
198 4.628570 8 C s 97 3.141521 4 C s
72 3.117551 3 O s 195 -2.655198 8 C px
68 -2.472458 3 O s 283 -2.419137 11 C py
130 -2.375230 5 C s 43 -2.207142 2 N s
Vector 273 Occ=0.000000D+00 E= 3.303570D+00
MO Center= -1.9D-02, -1.6D-02, 9.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.388100 13 O s 72 -5.965577 3 O s
314 -5.471560 12 N s 198 -5.032204 8 C s
256 4.366667 10 C s 68 4.291306 3 O s
259 4.181993 10 C pz 372 -3.996736 14 O s
315 -3.913251 12 N px 317 -3.916408 12 N pz
Vector 274 Occ=0.000000D+00 E= 3.337459D+00
MO Center= 3.9D-01, 3.6D-01, 3.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.008356 9 O s 252 -4.669860 10 C s
126 3.625644 5 C s 159 -3.218806 6 C s
195 -3.192226 8 C px 10 -2.687900 1 O s
368 2.398777 14 O s 372 -2.388592 14 O s
43 -2.373857 2 N s 314 2.230902 12 N s
Vector 275 Occ=0.000000D+00 E= 3.346957D+00
MO Center= 3.0D-01, 7.4D-01, 4.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -3.729459 10 C s 194 3.603933 8 C s
198 -2.441700 8 C s 130 2.221883 5 C s
372 -2.082024 14 O s 298 -1.832083 11 C dyy
281 -1.770640 11 C s 126 1.756967 5 C s
115 1.721368 4 C dyz 368 1.722107 14 O s
Vector 276 Occ=0.000000D+00 E= 3.365442D+00
MO Center= 3.5D-01, 2.7D-01, 4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.403308 4 C s 43 -2.942065 2 N s
159 2.498236 6 C s 126 -2.468387 5 C s
14 2.410248 1 O s 314 2.106174 12 N s
176 1.959634 7 H s 93 -1.928022 4 C s
194 -1.868858 8 C s 45 1.614957 2 N py
Vector 277 Occ=0.000000D+00 E= 3.383683D+00
MO Center= 4.5D-01, 8.6D-01, 4.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.257714 6 C s 194 -6.176044 8 C s
281 -4.587263 11 C s 97 4.238682 4 C s
128 4.136954 5 C py 198 3.366177 8 C s
126 -3.335619 5 C s 99 -3.002120 4 C py
157 -2.818603 6 C py 256 -2.821006 10 C s
Vector 278 Occ=0.000000D+00 E= 3.408446D+00
MO Center= 5.5D-01, 6.3D-01, 6.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.192122 5 C s 159 -6.244349 6 C s
256 5.041262 10 C s 343 4.477500 13 O s
339 -3.340606 13 O s 314 -3.114739 12 N s
259 3.089998 10 C pz 194 2.991649 8 C s
257 2.936044 10 C px 97 -2.837482 4 C s
Vector 279 Occ=0.000000D+00 E= 3.453030D+00
MO Center= 9.8D-01, 3.6D-01, 8.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.973138 6 C s 126 5.629361 5 C s
194 4.636901 8 C s 97 -3.563251 4 C s
252 -3.414029 10 C s 281 2.575821 11 C s
128 -2.339750 5 C py 156 2.350006 6 C px
158 2.148669 6 C pz 310 2.102106 12 N s
Vector 280 Occ=0.000000D+00 E= 3.469636D+00
MO Center= 8.2D-01, -3.1D-02, 6.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 2.892423 13 O s 159 -2.620461 6 C s
97 -2.551117 4 C s 101 2.043015 4 C s
343 -1.865658 13 O s 157 1.813604 6 C py
252 1.744864 10 C s 212 1.667624 8 C dyz
368 -1.628255 14 O s 103 1.510965 4 C py
Vector 281 Occ=0.000000D+00 E= 3.490117D+00
MO Center= 2.9D-01, 1.3D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.841953 6 C s 97 2.702063 4 C s
252 -2.378984 10 C s 39 -2.067377 2 N s
68 1.987591 3 O s 126 -1.779160 5 C s
281 1.709647 11 C s 122 1.698957 5 C s
194 -1.689709 8 C s 266 -1.469065 10 C dxx
Vector 282 Occ=0.000000D+00 E= 3.518063D+00
MO Center= 5.0D-01, 2.1D-01, 4.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.731247 11 C s 310 -3.337962 12 N s
194 -2.735340 8 C s 254 -2.463499 10 C py
339 2.442189 13 O s 223 -2.397670 9 O s
101 -2.314080 4 C s 159 2.238930 6 C s
209 -2.069859 8 C dxy 190 1.837977 8 C s
Vector 283 Occ=0.000000D+00 E= 3.526737D+00
MO Center= 6.4D-01, 3.8D-01, 5.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.607814 6 C s 252 -5.452657 10 C s
101 -4.565799 4 C s 97 2.821290 4 C s
39 -2.513887 2 N s 194 -2.374048 8 C s
314 2.146593 12 N s 209 -2.053048 8 C dxy
170 -1.971436 6 C dxy 131 -1.882651 5 C px
Vector 284 Occ=0.000000D+00 E= 3.546716D+00
MO Center= 1.1D-01, 9.9D-01, 2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.084455 5 C s 252 -3.614583 10 C s
100 -3.441144 4 C pz 281 3.269412 11 C s
98 -3.002561 4 C px 97 -2.709918 4 C s
129 -2.033885 5 C pz 389 -1.974539 15 H s
282 1.901125 11 C px 283 -1.770907 11 C py
Vector 285 Occ=0.000000D+00 E= 3.562477D+00
MO Center= 6.9D-01, 1.4D-01, 5.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.533209 11 C s 97 -4.862459 4 C s
194 3.921250 8 C s 195 -3.276503 8 C px
252 -3.257873 10 C s 253 -3.137692 10 C px
283 2.698100 11 C py 256 -2.548010 10 C s
254 -2.405791 10 C py 99 2.359819 4 C py
Vector 286 Occ=0.000000D+00 E= 3.577822D+00
MO Center= 3.7D-01, 2.9D-01, 3.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.583244 4 C s 126 -6.213767 5 C s
281 -4.684581 11 C s 155 4.530774 6 C s
128 3.607856 5 C py 194 -3.374454 8 C s
159 2.811271 6 C s 156 -2.614396 6 C px
256 -2.531907 10 C s 257 -2.512534 10 C px
Vector 287 Occ=0.000000D+00 E= 3.607141D+00
MO Center= 2.3D-01, 1.3D-01, 1.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 7.930658 11 C s 97 -5.122575 4 C s
194 4.677306 8 C s 252 -3.233970 10 C s
99 2.938983 4 C py 155 -2.758838 6 C s
283 2.684148 11 C py 198 -2.389984 8 C s
159 -2.137714 6 C s 257 2.083540 10 C px
Vector 288 Occ=0.000000D+00 E= 3.634831D+00
MO Center= -5.3D-02, 5.6D-01, -1.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.765613 8 C s 252 -3.430413 10 C s
314 2.668453 12 N s 155 -2.609774 6 C s
253 -2.223205 10 C px 159 1.865576 6 C s
99 1.751058 4 C py 281 1.637427 11 C s
343 -1.599143 13 O s 256 -1.548289 10 C s
Vector 289 Occ=0.000000D+00 E= 3.643762D+00
MO Center= 4.8D-01, 7.7D-01, 6.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.926994 6 C s 161 -2.709276 6 C py
281 2.532348 11 C s 198 -2.404689 8 C s
126 -2.098895 5 C s 130 2.071068 5 C s
128 2.024392 5 C py 159 2.029686 6 C s
158 -1.825716 6 C pz 200 -1.735492 8 C py
Vector 290 Occ=0.000000D+00 E= 3.666388D+00
MO Center= 1.9D-01, 7.7D-03, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.112179 4 C s 281 -4.861062 11 C s
198 -3.011815 8 C s 99 -2.889203 4 C py
194 2.212795 8 C s 196 2.217232 8 C py
130 2.181217 5 C s 159 -2.134325 6 C s
157 2.049277 6 C py 283 -1.970543 11 C py
Vector 291 Occ=0.000000D+00 E= 3.680686D+00
MO Center= 1.3D-01, 2.4D-01, 2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.664395 10 C s 281 -6.046575 11 C s
194 -6.005533 8 C s 97 4.633594 4 C s
126 -3.262473 5 C s 155 3.233104 6 C s
254 2.412277 10 C py 172 -2.325404 6 C dyy
122 2.258265 5 C s 389 -2.212368 15 H s
Vector 292 Occ=0.000000D+00 E= 3.697967D+00
MO Center= 2.7D-01, 3.8D-01, 2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.635991 11 C s 176 -2.750078 7 H s
254 -2.718544 10 C py 314 -2.388741 12 N s
253 2.337972 10 C px 151 2.224742 6 C s
310 -2.177499 12 N s 122 -2.093546 5 C s
389 2.024526 15 H s 255 1.933688 10 C pz
Vector 293 Occ=0.000000D+00 E= 3.733168D+00
MO Center= 4.3D-01, 3.6D-01, 4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.730107 4 C s 281 -4.608662 11 C s
252 3.867128 10 C s 159 -3.372525 6 C s
283 -3.373442 11 C py 126 -3.247875 5 C s
256 2.791665 10 C s 155 2.727566 6 C s
99 -2.555569 4 C py 267 2.534787 10 C dxy
Vector 294 Occ=0.000000D+00 E= 3.798514D+00
MO Center= -1.3D-01, 4.9D-01, -2.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 4.011364 15 H s 256 3.703270 10 C s
159 -3.555744 6 C s 143 -3.348471 5 C dyy
161 3.135683 6 C py 200 3.049095 8 C py
257 2.968315 10 C px 115 -2.424819 4 C dyz
283 -2.398348 11 C py 194 -2.131977 8 C s
Vector 295 Occ=0.000000D+00 E= 3.808009D+00
MO Center= 4.4D-01, 1.1D-01, 3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.811609 4 C s 194 -4.364383 8 C s
283 -4.163693 11 C py 99 -3.543527 4 C py
155 3.137298 6 C s 267 2.819634 10 C dxy
281 -2.736223 11 C s 156 -2.446555 6 C px
253 2.394883 10 C px 211 2.258164 8 C dyy
Vector 296 Occ=0.000000D+00 E= 3.820542D+00
MO Center= -7.9D-02, 5.0D-01, 3.3D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.404969 11 C s 155 3.081030 6 C s
176 2.992785 7 H s 198 2.955003 8 C s
151 -2.903895 6 C s 252 -2.745271 10 C s
126 -2.510666 5 C s 130 -2.210675 5 C s
99 2.128780 4 C py 97 -1.940369 4 C s
Vector 297 Occ=0.000000D+00 E= 3.862711D+00
MO Center= 2.1D-01, 6.3D-01, 2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.114693 6 C s 114 -2.607052 4 C dyy
283 2.598549 11 C py 159 -2.485563 6 C s
101 2.396426 4 C s 95 2.063769 4 C py
277 2.048799 11 C s 209 2.003338 8 C dxy
298 1.961614 11 C dyy 72 1.917135 3 O s
Vector 298 Occ=0.000000D+00 E= 3.914543D+00
MO Center= -1.0D-01, 1.5D-01, -6.9D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.352224 10 C s 281 -9.024653 11 C s
97 7.516717 4 C s 194 -7.090870 8 C s
126 -6.552947 5 C s 155 6.108083 6 C s
159 3.927844 6 C s 254 3.771588 10 C py
101 -2.934116 4 C s 128 2.868682 5 C py
Vector 299 Occ=0.000000D+00 E= 3.927270D+00
MO Center= 4.1D-01, 6.7D-02, 6.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.040145 10 C s 126 -3.291605 5 C s
281 -3.101208 11 C s 194 -2.575386 8 C s
389 -2.383793 15 H s 143 2.313370 5 C dyy
97 2.287563 4 C s 254 1.953517 10 C py
314 1.846526 12 N s 198 1.708059 8 C s
Vector 300 Occ=0.000000D+00 E= 3.953359D+00
MO Center= 9.6D-01, 1.5D+00, 1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.525451 8 C s 130 -2.840911 5 C s
101 2.240290 4 C s 126 1.899014 5 C s
159 -1.685791 6 C s 100 -1.537591 4 C pz
43 -1.500542 2 N s 257 -1.292759 10 C px
115 1.208657 4 C dyz 256 -1.193990 10 C s
Vector 301 Occ=0.000000D+00 E= 3.967162D+00
MO Center= 7.5D-01, 4.8D-01, 7.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.882055 6 C s 176 4.827829 7 H s
170 -4.710063 6 C dxy 281 -4.242675 11 C s
171 -3.675771 6 C dxz 126 -2.745005 5 C s
254 2.649671 10 C py 161 -2.400092 6 C py
209 -2.404795 8 C dxy 173 -2.292332 6 C dyz
Vector 302 Occ=0.000000D+00 E= 3.983869D+00
MO Center= 2.2D-01, 7.2D-01, 3.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.886245 5 C s 97 -6.831493 4 C s
155 -5.950273 6 C s 281 5.726404 11 C s
122 -5.211419 5 C s 143 -4.753304 5 C dyy
389 4.653083 15 H s 151 3.503668 6 C s
176 -3.385566 7 H s 252 -3.249455 10 C s
Vector 303 Occ=0.000000D+00 E= 4.006573D+00
MO Center= 9.1D-01, 1.8D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.613466 6 C s 155 3.363750 6 C s
194 -2.700974 8 C s 126 -2.669550 5 C s
101 -2.142156 4 C s 281 -2.151105 11 C s
252 1.985199 10 C s 170 1.704078 6 C dxy
209 1.649296 8 C dxy 97 1.604018 4 C s
Vector 304 Occ=0.000000D+00 E= 4.080727D+00
MO Center= 4.6D-01, 1.9D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.204526 4 C s 298 -4.036299 11 C dyy
97 -4.008147 4 C s 277 -3.484142 11 C s
151 3.102069 6 C s 281 3.106131 11 C s
114 2.840114 4 C dyy 172 2.695333 6 C dyy
198 2.673467 8 C s 122 -2.566346 5 C s
Vector 305 Occ=0.000000D+00 E= 4.130934D+00
MO Center= 8.4D-01, 3.8D-01, 7.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.068176 15 H s 252 -2.860827 10 C s
143 -2.734270 5 C dyy 209 2.529269 8 C dxy
171 2.503547 6 C dxz 176 -2.410682 7 H s
170 2.244992 6 C dxy 159 2.007150 6 C s
97 1.899052 4 C s 281 1.902636 11 C s
Vector 306 Occ=0.000000D+00 E= 4.157019D+00
MO Center= 6.6D-01, 1.1D+00, 7.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.535102 4 C s 126 -3.478342 5 C s
256 3.179269 10 C s 252 -2.654435 10 C s
194 2.303482 8 C s 200 2.285370 8 C py
257 2.259061 10 C px 161 2.240181 6 C py
281 -2.111348 11 C s 93 -1.879596 4 C s
Vector 307 Occ=0.000000D+00 E= 4.218353D+00
MO Center= 1.0D+00, 1.6D+00, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.809208 6 C s 159 -5.925655 6 C s
126 -4.570894 5 C s 127 -4.581756 5 C px
157 4.559652 6 C py 198 -3.923369 8 C s
101 3.706709 4 C s 99 -3.685025 4 C py
156 -3.691453 6 C px 129 -3.328971 5 C pz
Vector 308 Occ=0.000000D+00 E= 4.254350D+00
MO Center= 1.0D+00, 5.8D-01, 9.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.240949 7 H s 159 3.686476 6 C s
171 -3.311175 6 C dxz 252 2.889214 10 C s
101 -2.749537 4 C s 155 -2.669790 6 C s
389 -2.628272 15 H s 281 -2.609291 11 C s
194 2.449434 8 C s 143 2.289120 5 C dyy
Vector 309 Occ=0.000000D+00 E= 4.312824D+00
MO Center= 1.4D-01, 5.6D-01, 2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 4.186263 11 C dyy 115 -3.453533 4 C dyz
209 3.046716 8 C dxy 170 2.908239 6 C dxy
151 -2.754646 6 C s 281 2.765065 11 C s
277 2.737531 11 C s 172 -2.709734 6 C dyy
266 -2.638608 10 C dxx 198 2.615225 8 C s
Vector 310 Occ=0.000000D+00 E= 4.415766D+00
MO Center= -5.5D-01, -1.0D+00, -7.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.227891 11 C py 99 2.829547 4 C py
198 -2.455304 8 C s 97 -2.163932 4 C s
253 -1.803038 10 C px 281 1.762354 11 C s
343 1.604777 13 O s 101 -1.571637 4 C s
317 -1.495690 12 N pz 130 1.464781 5 C s
Vector 311 Occ=0.000000D+00 E= 4.451978D+00
MO Center= -7.8D-01, 7.1D-01, -8.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.794834 6 C s 101 -6.770447 4 C s
103 -3.401913 4 C py 131 -3.246872 5 C px
72 -2.691840 3 O s 104 -2.641496 4 C pz
45 2.450972 2 N py 133 -2.262534 5 C pz
130 -2.144634 5 C s 160 -1.978199 6 C px
Vector 312 Occ=0.000000D+00 E= 4.526966D+00
MO Center= -3.1D-02, 4.7D-01, 8.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.714438 11 C s 126 3.507438 5 C s
97 2.467080 4 C s 277 1.529468 11 C s
223 1.273457 9 O s 93 -1.173388 4 C s
176 -1.159662 7 H s 249 1.141846 10 C px
132 1.110784 5 C py 122 -1.102868 5 C s
Vector 313 Occ=0.000000D+00 E= 4.616241D+00
MO Center= -1.9D-01, -9.2D-01, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.874060 4 C s 389 -2.699493 15 H s
198 2.681374 8 C s 143 2.307374 5 C dyy
176 2.013898 7 H s 97 2.000599 4 C s
159 -1.924882 6 C s 252 -1.800795 10 C s
103 1.784462 4 C py 133 1.604198 5 C pz
Vector 314 Occ=0.000000D+00 E= 4.697485D+00
MO Center= -6.6D-01, 1.5D+00, -8.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.377713 2 N s 126 -1.959380 5 C s
252 1.836921 10 C s 101 1.792178 4 C s
114 -1.672502 4 C dyy 122 1.667746 5 C s
93 -1.613365 4 C s 248 -1.583530 10 C s
298 1.397382 11 C dyy 159 -1.374065 6 C s
Vector 315 Occ=0.000000D+00 E= 4.751027D+00
MO Center= 1.2D-01, -2.9D-01, 3.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.575821 15 H s 176 -3.101282 7 H s
143 -2.892800 5 C dyy 97 -2.547230 4 C s
171 2.277600 6 C dxz 310 -2.110248 12 N s
93 1.971284 4 C s 101 1.673114 4 C s
159 -1.664175 6 C s 144 -1.648609 5 C dyz
Vector 316 Occ=0.000000D+00 E= 4.802443D+00
MO Center= -5.3D-01, 1.2D+00, -6.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.055371 5 C s 159 1.960396 6 C s
256 -1.546010 10 C s 298 -1.211924 11 C dyy
48 1.073892 2 N dxy 257 -1.048351 10 C px
54 -1.025010 2 N dxy 283 -0.953749 11 C py
99 -0.944321 4 C py 112 0.938495 4 C dxy
Vector 317 Occ=0.000000D+00 E= 4.828184D+00
MO Center= 8.9D-01, 5.8D-01, 1.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.187290 6 C s 194 1.671219 8 C s
389 1.468246 15 H s 177 -1.341025 7 H s
160 1.310510 6 C px 126 1.286813 5 C s
130 1.239746 5 C s 176 -1.204770 7 H s
201 -1.178288 8 C pz 200 -1.167576 8 C py
Vector 318 Occ=0.000000D+00 E= 4.851331D+00
MO Center= -2.3D-01, -5.4D-01, 3.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.710358 10 C s 256 2.332469 10 C s
281 -2.181015 11 C s 200 1.692880 8 C py
257 1.599049 10 C px 159 -1.539961 6 C s
310 -1.439741 12 N s 283 1.382768 11 C py
161 1.229346 6 C py 143 -1.140008 5 C dyy
Vector 319 Occ=0.000000D+00 E= 4.863047D+00
MO Center= -7.7D-01, 1.3D+00, -1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.832986 10 C s 281 -2.206521 11 C s
126 -2.124993 5 C s 155 1.562367 6 C s
310 -1.475217 12 N s 39 1.341414 2 N s
389 -1.125860 15 H s 128 1.074381 5 C py
122 1.022493 5 C s 97 1.016753 4 C s
Vector 320 Occ=0.000000D+00 E= 4.896003D+00
MO Center= -4.1D-01, -1.7D+00, 2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.080027 11 C s 97 -3.261394 4 C s
252 -3.032193 10 C s 155 -2.532394 6 C s
126 1.703820 5 C s 254 -1.541683 10 C py
223 1.431054 9 O s 198 1.335655 8 C s
196 1.232547 8 C py 253 1.213932 10 C px
Vector 321 Occ=0.000000D+00 E= 4.993709D+00
MO Center= -5.7D-01, 4.2D-01, -5.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.214289 3 O s 310 1.986688 12 N s
14 -1.600703 1 O s 45 -1.562563 2 N py
281 -1.439583 11 C s 298 1.290767 11 C dyy
95 1.253475 4 C py 97 1.233977 4 C s
101 -1.176987 4 C s 133 -1.127296 5 C pz
Vector 322 Occ=0.000000D+00 E= 4.999904D+00
MO Center= -7.9D-02, -1.8D+00, 5.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.183400 13 O s 372 -2.199708 14 O s
317 -2.080115 12 N pz 315 -1.987669 12 N px
310 -1.826390 12 N s 259 1.545271 10 C pz
256 1.506677 10 C s 314 -1.483030 12 N s
103 -1.259347 4 C py 257 1.251616 10 C px
Vector 323 Occ=0.000000D+00 E= 5.024188D+00
MO Center= -5.7D-01, 1.6D+00, -9.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.726619 8 C s 14 -1.648066 1 O s
130 -1.634732 5 C s 97 -1.537495 4 C s
343 -1.468322 13 O s 372 1.141138 14 O s
317 1.120601 12 N pz 257 -1.088233 10 C px
72 0.986635 3 O s 259 -0.981563 10 C pz
Vector 324 Occ=0.000000D+00 E= 5.045374D+00
MO Center= -4.8D-01, -7.3D-01, -1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.601303 8 C s 256 -4.607215 10 C s
257 -3.601124 10 C px 259 -3.273571 10 C pz
372 2.824743 14 O s 72 2.685361 3 O s
315 2.632296 12 N px 45 -2.598396 2 N py
14 -2.537484 1 O s 159 2.336393 6 C s
Vector 325 Occ=0.000000D+00 E= 5.046092D+00
MO Center= -1.1D+00, 2.1D+00, -1.7D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 1.583955 10 C s 155 1.067429 6 C s
7 -1.018201 1 O px 281 -1.018729 11 C s
44 0.915790 2 N px 65 -0.916653 3 O px
126 -0.909116 5 C s 161 -0.893578 6 C py
283 0.834593 11 C py 3 0.819687 1 O px
Vector 326 Occ=0.000000D+00 E= 5.060702D+00
MO Center= -1.9D-01, -8.2D-01, 2.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.330788 6 C s 256 -3.180936 10 C s
200 -2.609271 8 C py 257 -2.518787 10 C px
281 -2.130210 11 C s 14 1.622073 1 O s
314 1.563810 12 N s 259 -1.398402 10 C pz
161 -1.355801 6 C py 97 1.337547 4 C s
Vector 327 Occ=0.000000D+00 E= 5.061105D+00
MO Center= -1.0D+00, -1.7D+00, -2.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.986954 8 C s 130 -1.369737 5 C s
132 1.079268 5 C py 283 -1.082839 11 C py
160 -1.032146 6 C px 258 -0.971143 10 C py
365 -0.922619 14 O px 103 -0.865394 4 C py
257 -0.823270 10 C px 314 -0.823837 12 N s
Vector 328 Occ=0.000000D+00 E= 5.077845D+00
MO Center= -1.5D-01, -7.6D-01, 2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.551631 8 C s 130 -2.365039 5 C s
314 -2.186611 12 N s 43 -2.013470 2 N s
281 -1.914002 11 C s 101 1.711478 4 C s
159 -1.692364 6 C s 97 1.583694 4 C s
194 -1.364303 8 C s 72 1.280105 3 O s
Vector 329 Occ=0.000000D+00 E= 5.092290D+00
MO Center= -4.4D-01, 1.0D+00, -7.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.255521 8 C s 101 3.421853 4 C s
130 -3.170614 5 C s 256 -2.946164 10 C s
43 2.156307 2 N s 257 -2.141917 10 C px
259 -2.096805 10 C pz 57 2.007723 2 N dyz
159 -1.890643 6 C s 115 -1.875462 4 C dyz
Vector 330 Occ=0.000000D+00 E= 5.117874D+00
MO Center= 1.2D+00, -8.1D-01, 7.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.395712 6 C s 201 -1.959567 8 C pz
257 -1.879146 10 C px 256 -1.651448 10 C s
200 -1.582741 8 C py 161 -1.507906 6 C py
314 -1.485444 12 N s 122 -1.182010 5 C s
279 1.183636 11 C py 222 1.151161 9 O pz
Vector 331 Occ=0.000000D+00 E= 5.153831D+00
MO Center= 8.4D-01, 1.3D+00, 9.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.608461 5 C dyy 151 -2.151668 6 C s
169 -1.976830 6 C dxx 171 -1.938530 6 C dxz
122 1.808925 5 C s 314 -1.807006 12 N s
152 1.597507 6 C px 256 1.599719 10 C s
259 1.552196 10 C pz 389 -1.531199 15 H s
Vector 332 Occ=0.000000D+00 E= 5.199277D+00
MO Center= -2.9D-01, -1.3D+00, 1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.139316 12 N s 314 -5.697849 12 N s
281 -4.004100 11 C s 155 3.513016 6 C s
126 -3.311045 5 C s 39 3.240713 2 N s
43 -2.830622 2 N s 194 -2.788682 8 C s
343 2.447809 13 O s 248 -2.262492 10 C s
Vector 333 Occ=0.000000D+00 E= 5.241907D+00
MO Center= -4.7D-01, 1.2D+00, -7.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.409359 2 N s 93 -3.284266 4 C s
281 -3.294201 11 C s 126 -3.232338 5 C s
43 -3.138545 2 N s 114 -2.712017 4 C dyy
252 2.553722 10 C s 159 2.397684 6 C s
100 2.363622 4 C pz 279 2.204723 11 C py
Vector 334 Occ=0.000000D+00 E= 5.357980D+00
MO Center= 4.1D-01, -1.6D+00, 4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 3.518824 10 C s 200 3.039959 8 C py
159 -2.741309 6 C s 257 2.721465 10 C px
161 2.687830 6 C py 155 2.468890 6 C s
201 1.810942 8 C pz 126 -1.775348 5 C s
281 -1.722881 11 C s 328 1.690818 12 N dyz
Vector 335 Occ=0.000000D+00 E= 5.433878D+00
MO Center= -2.1D-01, -1.9D+00, 4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 2.451166 12 N dxz 198 1.721693 8 C s
155 -1.645810 6 C s 312 -1.605303 12 N py
327 -1.384276 12 N dyy 101 1.329314 4 C s
268 -1.301383 10 C dxz 57 -1.212917 2 N dyz
254 -1.195607 10 C py 194 1.122020 8 C s
Vector 336 Occ=0.000000D+00 E= 5.464654D+00
MO Center= 8.1D-02, -1.8D-01, -1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.226343 6 C s 267 2.225972 10 C dxy
57 2.193029 2 N dyz 196 2.188476 8 C py
126 2.048679 5 C s 253 1.838309 10 C px
270 1.660376 10 C dyz 328 1.653397 12 N dyz
277 1.608981 11 C s 283 -1.613504 11 C py
Vector 337 Occ=0.000000D+00 E= 5.472972D+00
MO Center= -4.2D-01, 1.1D+00, -6.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.441942 2 N dyz 283 2.396145 11 C py
97 -2.047508 4 C s 114 -2.029610 4 C dyy
253 -1.817922 10 C px 99 1.647243 4 C py
161 1.618914 6 C py 279 1.575304 11 C py
256 1.564277 10 C s 281 1.466428 11 C s
Vector 338 Occ=0.000000D+00 E= 5.479605D+00
MO Center= -8.1D-01, 1.1D+00, -1.2D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.764965 4 C dyz 281 -2.104782 11 C s
56 -1.703741 2 N dyy 58 1.674314 2 N dzz
99 -1.682600 4 C py 97 1.587723 4 C s
42 1.392197 2 N pz 283 -1.351931 11 C py
57 -1.299916 2 N dyz 253 1.255498 10 C px
Vector 339 Occ=0.000000D+00 E= 6.364313D+00
MO Center= 1.5D+00, -3.7D-01, 5.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -2.660547 8 C dxy 176 2.446672 7 H s
190 2.427478 8 C s 171 -2.180581 6 C dxz
191 2.003707 8 C px 208 1.913538 8 C dxx
220 1.784335 9 O px 192 -1.617074 8 C py
169 -1.567572 6 C dxx 161 1.538910 6 C py
Vector 340 Occ=0.000000D+00 E= 6.373922D+00
MO Center= -5.5D-01, -2.3D+00, 2.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.410682 12 N s 198 -2.078238 8 C s
256 2.081469 10 C s 306 -2.065152 12 N s
314 -1.631717 12 N s 326 -1.586626 12 N dxz
324 -1.525410 12 N dxx 329 -1.531389 12 N dzz
365 1.307418 14 O px 159 -1.247719 6 C s
Vector 341 Occ=0.000000D+00 E= 6.405797D+00
MO Center= -3.5D-01, 1.5D+00, -8.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.741400 2 N dyy 66 1.744078 3 O py
209 1.710886 8 C dxy 39 -1.664661 2 N s
35 1.609155 2 N s 115 -1.586263 4 C dyz
298 1.461832 11 C dyy 57 1.433735 2 N dyz
114 -1.385247 4 C dyy 85 -1.331049 3 O dyy
Vector 342 Occ=0.000000D+00 E= 6.450014D+00
MO Center= -1.1D+00, 1.9D+00, -1.7D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.878982 2 N py 14 1.694293 1 O s
99 -1.687072 4 C py 38 1.567610 2 N pz
41 1.555457 2 N py 9 1.420390 1 O pz
68 -1.415206 3 O s 10 1.372547 1 O s
72 -1.298237 3 O s 42 1.178932 2 N pz
Vector 343 Occ=0.000000D+00 E= 6.451324D+00
MO Center= -3.7D-01, -2.5D+00, 6.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 2.032835 12 N pz 343 -1.852163 13 O s
307 1.626107 12 N px 313 1.590271 12 N pz
328 -1.455439 12 N dyz 368 1.461791 14 O s
372 1.451673 14 O s 338 1.429188 13 O pz
339 -1.365238 13 O s 325 -1.289713 12 N dxy
Vector 344 Occ=0.000000D+00 E= 6.728405D+00
MO Center= -1.1D+00, 2.3D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.476051 11 C s 19 -1.297828 1 O dxy
78 -0.830113 3 O dxz 159 0.790491 6 C s
252 -0.759869 10 C s 99 0.664130 4 C py
25 0.631542 1 O dxy 126 -0.626468 5 C s
101 -0.567074 4 C s 22 0.558225 1 O dyz
Vector 345 Occ=0.000000D+00 E= 6.742246D+00
MO Center= -3.5D-01, -2.8D+00, 7.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.110951 4 C s 155 1.062413 6 C s
194 -1.044565 8 C s 283 -1.049160 11 C py
256 0.796300 10 C s 351 -0.794816 13 O dyz
347 0.700572 13 O dxx 252 -0.678471 10 C s
253 0.676931 10 C px 377 -0.679302 14 O dxy
Vector 346 Occ=0.000000D+00 E= 6.756405D+00
MO Center= -9.9D-01, 2.5D+00, -1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.993616 3 O dxz 19 -0.887264 1 O dxy
281 -0.754485 11 C s 198 -0.743769 8 C s
99 -0.738942 4 C py 39 0.733744 2 N s
130 0.640076 5 C s 20 0.611443 1 O dxz
101 0.525718 4 C s 84 -0.517763 3 O dxz
Vector 347 Occ=0.000000D+00 E= 6.779807D+00
MO Center= -4.2D-01, -2.6D+00, 4.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.930964 4 C s 281 -1.479516 11 C s
283 -1.322984 11 C py 103 1.042943 4 C py
101 0.928153 4 C s 99 -0.885200 4 C py
253 0.822052 10 C px 377 -0.796694 14 O dxy
198 0.645317 8 C s 200 -0.627985 8 C py
Vector 348 Occ=0.000000D+00 E= 6.800832D+00
MO Center= 2.0D+00, -1.3D+00, 1.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.067450 9 O dyz 232 -0.865463 9 O dxy
343 -0.780709 13 O s 281 0.698540 11 C s
236 0.678969 9 O dzz 252 -0.671004 10 C s
283 0.663208 11 C py 99 0.614104 4 C py
97 -0.590045 4 C s 241 -0.586614 9 O dyz
Vector 349 Occ=0.000000D+00 E= 6.821850D+00
MO Center= -9.1D-01, 1.9D+00, -1.4D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.635583 2 N s 101 -1.079556 4 C s
159 1.009155 6 C s 281 -0.990710 11 C s
99 -0.965774 4 C py 78 -0.942754 3 O dxz
314 -0.821736 12 N s 103 -0.751535 4 C py
72 -0.681242 3 O s 132 0.650508 5 C py
Vector 350 Occ=0.000000D+00 E= 6.830513D+00
MO Center= -6.3D-01, -1.6D+00, 1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.015138 12 N s 159 1.231558 6 C s
194 -1.209515 8 C s 256 -1.176719 10 C s
380 1.007003 14 O dyz 101 -0.876824 4 C s
281 -0.878866 11 C s 348 -0.854787 13 O dxy
254 0.798326 10 C py 343 -0.785176 13 O s
Vector 351 Occ=0.000000D+00 E= 6.838631D+00
MO Center= -7.1D-01, -1.7D+00, 1.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.309274 12 N pz 368 1.074163 14 O s
343 -1.052346 13 O s 311 1.029450 12 N px
339 -1.018908 13 O s 99 -1.005933 4 C py
380 -0.954159 14 O dyz 97 0.942746 4 C s
281 -0.941975 11 C s 348 -0.912957 13 O dxy
Vector 352 Occ=0.000000D+00 E= 6.842201D+00
MO Center= -7.9D-01, 6.4D-01, -1.0D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.469986 2 N py 68 -1.246198 3 O s
256 1.130940 10 C s 10 1.083786 1 O s
252 1.054394 10 C s 42 0.871076 2 N pz
314 -0.847594 12 N s 99 -0.810969 4 C py
348 0.807773 13 O dxy 259 0.777873 10 C pz
Vector 353 Occ=0.000000D+00 E= 6.863244D+00
MO Center= 2.1D+00, -1.2D+00, 1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.531339 8 C dxy 314 -1.344956 12 N s
212 1.099960 8 C dyz 233 1.073954 9 O dxz
235 1.070131 9 O dyz 170 1.024669 6 C dxy
266 -1.018922 10 C dxx 298 0.986397 11 C dyy
248 -0.953702 10 C s 126 0.920786 5 C s
Vector 354 Occ=0.000000D+00 E= 6.936083D+00
MO Center= -1.0D+00, 2.5D+00, -1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.512488 11 C s 77 1.316013 3 O dxy
99 1.089021 4 C py 126 -0.982825 5 C s
83 -0.959614 3 O dxy 283 0.845939 11 C py
20 0.812297 1 O dxz 54 -0.650640 2 N dxy
26 -0.616426 1 O dxz 80 -0.613518 3 O dyz
Vector 355 Occ=0.000000D+00 E= 6.950980D+00
MO Center= -3.5D-01, -2.8D+00, 7.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.343574 11 C py 97 1.325573 4 C s
253 0.874606 10 C px 194 -0.862209 8 C s
348 0.835211 13 O dxy 252 -0.747044 10 C s
352 0.713313 13 O dzz 380 0.649492 14 O dyz
155 0.640517 6 C s 99 -0.627315 4 C py
Vector 356 Occ=0.000000D+00 E= 6.971134D+00
MO Center= -9.9D-01, 1.7D+00, -1.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.484284 4 C s 126 -1.482466 5 C s
281 -1.289448 11 C s 77 1.052932 3 O dxy
252 0.854389 10 C s 159 0.817652 6 C s
83 -0.728934 3 O dxy 19 -0.679846 1 O dxy
98 0.670234 4 C px 20 -0.666204 1 O dxz
Vector 357 Occ=0.000000D+00 E= 6.990652D+00
MO Center= -7.3D-01, -2.2D+00, 1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.223414 11 C s 252 -2.780098 10 C s
155 -1.586685 6 C s 254 -1.515508 10 C py
126 1.480665 5 C s 97 -1.236666 4 C s
253 1.188223 10 C px 196 1.141569 8 C py
282 0.859912 11 C px 283 -0.838774 11 C py
Vector 358 Occ=0.000000D+00 E= 7.034069D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -1.114593 9 O dyz 233 1.035050 9 O dxz
241 0.829269 9 O dyz 239 -0.762439 9 O dxz
231 -0.751522 9 O dxx 253 -0.708636 10 C px
254 -0.684228 10 C py 159 0.678483 6 C s
281 0.564011 11 C s 237 0.556878 9 O dxx
Vector 359 Occ=0.000000D+00 E= 7.049243D+00
MO Center= -1.1D+00, 2.4D+00, -1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.239957 3 O dyz 41 -1.115826 2 N py
155 -1.086121 6 C s 10 -0.900180 1 O s
68 0.863900 3 O s 86 -0.866935 3 O dyz
22 -0.859079 1 O dyz 99 0.825806 4 C py
42 -0.802349 2 N pz 97 -0.674195 4 C s
Vector 360 Occ=0.000000D+00 E= 7.055559D+00
MO Center= -5.3D-01, -2.8D+00, 5.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.421271 11 C s 97 -1.219541 4 C s
313 0.992934 12 N pz 252 -0.952859 10 C s
349 -0.954240 13 O dxz 339 -0.865933 13 O s
368 0.828816 14 O s 99 0.797954 4 C py
194 0.791101 8 C s 378 0.784200 14 O dxz
Vector 361 Occ=0.000000D+00 E= 7.180696D+00
MO Center= -5.9D-01, -2.0D+00, 2.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -1.544720 12 N s 310 -1.536228 12 N s
281 1.478454 11 C s 312 -1.370899 12 N py
256 1.272499 10 C s 254 -1.040562 10 C py
39 -1.033075 2 N s 99 0.999347 4 C py
377 -0.970619 14 O dxy 383 0.947281 14 O dxy
Vector 362 Occ=0.000000D+00 E= 7.184740D+00
MO Center= -9.9D-01, 1.6D+00, -1.4D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.346530 4 C s 39 2.309225 2 N s
283 1.871626 11 C py 43 1.651314 2 N s
252 1.574947 10 C s 100 1.546853 4 C pz
42 1.272270 2 N pz 41 -1.225116 2 N py
57 1.045500 2 N dyz 80 -1.041466 3 O dyz
Vector 363 Occ=0.000000D+00 E= 7.277324D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.362965 6 C s 155 2.203949 6 C s
223 -2.033044 9 O s 211 1.878617 8 C dyy
209 -1.372158 8 C dxy 151 -1.360652 6 C s
256 1.201234 10 C s 101 1.191490 4 C s
224 1.176334 9 O px 233 1.173175 9 O dxz
Vector 364 Occ=0.000000D+00 E= 7.285061D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.894069 9 O s 252 -4.147866 10 C s
195 -2.943483 8 C px 155 -2.913989 6 C s
208 -2.645285 8 C dxx 194 2.329970 8 C s
126 2.210772 5 C s 224 -2.127522 9 O px
196 2.062905 8 C py 225 2.014442 9 O py
Vector 365 Occ=0.000000D+00 E= 7.382891D+00
MO Center= -9.9D-01, 2.4D+00, -1.6D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.594796 3 O s 10 2.997998 1 O s
43 2.499532 2 N s 256 -2.146425 10 C s
198 2.097691 8 C s 281 -1.785146 11 C s
70 -1.767922 3 O py 39 -1.679192 2 N s
101 1.473933 4 C s 35 -1.426082 2 N s
Vector 366 Occ=0.000000D+00 E= 7.384635D+00
MO Center= -5.1D-01, -2.7D+00, 5.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.312286 14 O s 339 3.136172 13 O s
314 2.686286 12 N s 155 2.223315 6 C s
312 1.885027 12 N py 126 -1.823447 5 C s
198 -1.759221 8 C s 310 -1.566921 12 N s
194 -1.503944 8 C s 223 -1.401886 9 O s
Vector 367 Occ=0.000000D+00 E= 7.448779D+00
MO Center= -5.8D-01, -2.0D+00, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.937779 13 O s 368 -3.834408 14 O s
313 -2.618334 12 N pz 311 -2.382266 12 N px
68 1.741782 3 O s 10 -1.470923 1 O s
41 -1.268205 2 N py 342 -1.168665 13 O pz
252 1.124730 10 C s 369 -1.121228 14 O px
Vector 368 Occ=0.000000D+00 E= 7.466382D+00
MO Center= -1.0D+00, 1.5D+00, -1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.023582 1 O s 68 -4.105186 3 O s
41 3.438255 2 N py 99 -3.451694 4 C py
281 -3.206798 11 C s 97 2.722844 4 C s
42 2.567495 2 N pz 283 -2.428979 11 C py
339 1.802066 13 O s 13 1.734107 1 O pz
Vector 369 Occ=0.000000D+00 E= 8.568960D+00
MO Center= -3.8D-01, 1.3D-01, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.411127 11 C s 97 3.391914 4 C s
281 3.366648 11 C s 93 3.331012 4 C s
248 2.836560 10 C s 43 -2.539719 2 N s
252 2.462596 10 C s 289 -2.303941 11 C dxx
294 -2.306508 11 C dzz 292 -2.229751 11 C dyy
Vector 370 Occ=0.000000D+00 E= 8.648211D+00
MO Center= 7.5D-01, 1.2D+00, 9.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.838171 5 C s 151 4.440295 6 C s
155 4.031969 6 C s 126 3.530196 5 C s
101 2.450393 4 C s 159 -2.440097 6 C s
137 -2.147957 5 C dyy 139 -2.141886 5 C dzz
168 -2.143964 6 C dzz 134 -2.130804 5 C dxx
Vector 371 Occ=0.000000D+00 E= 8.801880D+00
MO Center= -3.7D-02, 1.5D-01, 1.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.757863 4 C s 252 -5.729570 10 C s
248 -4.257785 10 C s 93 4.114440 4 C s
314 3.220781 12 N s 43 -2.476952 2 N s
260 2.185107 10 C dxx 265 2.187563 10 C dzz
263 2.176458 10 C dyy 105 -2.142068 4 C dxx
Vector 372 Occ=0.000000D+00 E= 8.854457D+00
MO Center= 1.4D+00, -3.1D-01, 8.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.568483 8 C s 190 5.720323 8 C s
198 -3.123612 8 C s 202 -2.944418 8 C dxx
205 -2.923878 8 C dyy 207 -2.910799 8 C dzz
159 -2.738921 6 C s 208 -2.629257 8 C dxx
211 -2.522557 8 C dyy 213 -2.526446 8 C dzz
Vector 373 Occ=0.000000D+00 E= 8.949488D+00
MO Center= 7.9D-01, 8.6D-01, 8.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.159499 6 C s 126 -6.407305 5 C s
159 -4.648343 6 C s 194 -3.720614 8 C s
151 3.516719 6 C s 122 -3.265080 5 C s
256 2.368065 10 C s 281 2.337220 11 C s
101 2.188831 4 C s 169 -2.178340 6 C dxx
Vector 374 Occ=0.000000D+00 E= 9.017656D+00
MO Center= -2.1D-01, 2.4D-01, -7.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.467814 11 C s 97 -8.364833 4 C s
252 -6.980351 10 C s 126 4.371674 5 C s
277 3.468018 11 C s 155 -3.353201 6 C s
43 2.910276 2 N s 93 -2.836783 4 C s
194 2.757534 8 C s 248 -2.769448 10 C s
Vector 375 Occ=0.000000D+00 E= 1.270471D+01
MO Center= -7.5D-01, 8.6D-01, -8.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.056144 2 N s 35 5.824526 2 N s
310 -3.692354 12 N s 306 -3.664977 12 N s
47 -2.753551 2 N dxx 50 -2.731774 2 N dyy
52 -2.743077 2 N dzz 198 2.317003 8 C s
53 -2.242776 2 N dxx 56 -2.240951 2 N dyy
Vector 376 Occ=0.000000D+00 E= 1.271542D+01
MO Center= -5.1D-01, -1.1D+00, -5.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.204571 12 N s 306 5.774459 12 N s
39 4.187767 2 N s 35 3.571762 2 N s
318 -2.739070 12 N dxx 321 -2.750544 12 N dyy
323 -2.740075 12 N dzz 256 2.430783 10 C s
324 -2.279240 12 N dxx 327 -2.275608 12 N dyy
Vector 377 Occ=0.000000D+00 E= 1.779623D+01
MO Center= 2.4D-01, -1.1D+00, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -4.707491 12 N s 223 4.618955 9 O s
219 4.335262 9 O s 364 -3.895116 14 O s
43 3.719178 2 N s 368 -3.475606 14 O s
339 -3.260818 13 O s 335 -3.210169 13 O s
6 2.764850 1 O s 343 2.776739 13 O s
Vector 378 Occ=0.000000D+00 E= 1.781771D+01
MO Center= 6.0D-01, -1.9D+00, 6.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.177478 12 N s 223 5.167085 9 O s
219 4.796289 9 O s 364 4.002064 14 O s
368 3.859192 14 O s 335 3.794136 13 O s
339 3.483563 13 O s 372 -3.255439 14 O s
343 -3.040187 13 O s 43 3.022880 2 N s
Vector 379 Occ=0.000000D+00 E= 1.784067D+01
MO Center= -2.1D-01, 1.3D+00, -1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.308665 2 N s 101 -5.238095 4 C s
6 4.864882 1 O s 10 4.734609 1 O s
159 4.480109 6 C s 64 4.144828 3 O s
223 -4.160131 9 O s 68 3.997731 3 O s
72 -3.933297 3 O s 219 -3.808519 9 O s
Vector 380 Occ=0.000000D+00 E= 1.801811D+01
MO Center= -8.5D-01, 8.3D-01, -9.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.402302 3 O s 14 -5.305512 1 O s
68 -5.280686 3 O s 64 -4.620110 3 O s
10 4.561025 1 O s 343 4.160535 13 O s
6 3.993917 1 O s 45 -3.744300 2 N py
372 -3.738842 14 O s 159 -3.696412 6 C s
Vector 381 Occ=0.000000D+00 E= 1.804156D+01
MO Center= -6.4D-01, -1.1D+00, -7.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.832640 13 O s 372 -5.945778 14 O s
339 -5.356033 13 O s 72 -4.840901 3 O s
368 4.697303 14 O s 335 -4.545655 13 O s
14 4.307331 1 O s 364 4.045319 14 O s
198 -3.875344 8 C s 317 -3.873155 12 N pz
Vector 382 Occ=0.000000D+00 E= 3.490254D+01
MO Center= 7.1D-01, 6.6D-01, 7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.499774 4 C s 159 -4.505368 6 C s
155 4.284056 6 C s 151 3.668644 6 C s
314 -3.525127 12 N s 126 3.374319 5 C s
194 3.325314 8 C s 122 3.143721 5 C s
147 -2.708714 6 C s 43 -2.679240 2 N s
Vector 383 Occ=0.000000D+00 E= 3.563676D+01
MO Center= 3.5D-01, -3.7D-01, 1.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.429551 8 C s 277 -4.795570 11 C s
281 -4.725449 11 C s 252 -3.602936 10 C s
190 3.110897 8 C s 273 3.053412 11 C s
198 -3.009500 8 C s 186 -2.846857 8 C s
211 -2.377929 8 C dyy 208 -2.213544 8 C dxx
Vector 384 Occ=0.000000D+00 E= 3.573913D+01
MO Center= 4.8D-01, 6.7D-01, 5.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -5.569222 8 C s 126 5.459469 5 C s
198 4.530397 8 C s 122 3.976892 5 C s
281 -3.556426 11 C s 118 -3.042667 5 C s
159 3.010853 6 C s 190 -2.877541 8 C s
277 -2.877958 11 C s 130 -2.755187 5 C s
Vector 385 Occ=0.000000D+00 E= 3.586424D+01
MO Center= 8.6D-01, 4.2D-01, 8.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.956738 6 C s 159 -5.244042 6 C s
126 -4.885794 5 C s 252 -4.715853 10 C s
151 3.716110 6 C s 194 -3.487499 8 C s
147 -3.353743 6 C s 248 -3.186412 10 C s
101 2.716555 4 C s 169 -2.671330 6 C dxx
Vector 386 Occ=0.000000D+00 E= 3.613718D+01
MO Center= -1.8D-01, 5.8D-01, -7.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.492956 4 C s 252 -5.116990 10 C s
93 4.830912 4 C s 89 -3.712266 4 C s
43 -3.288173 2 N s 248 -3.217778 10 C s
111 -2.576278 4 C dxx 116 -2.476909 4 C dzz
114 -2.385407 4 C dyy 244 2.343137 10 C s
Vector 387 Occ=0.000000D+00 E= 3.647170D+01
MO Center= 1.4D-03, 3.1D-01, 1.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.304040 11 C s 97 -6.896473 4 C s
252 -6.512069 10 C s 126 4.455773 5 C s
248 -3.399535 10 C s 277 3.415321 11 C s
194 3.276325 8 C s 122 3.099432 5 C s
155 -3.100433 6 C s 93 -2.867819 4 C s
Vector 388 Occ=0.000000D+00 E= 5.111824D+01
MO Center= -6.8D-01, 2.3D-01, -6.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.233985 2 N s 310 -5.323544 12 N s
35 4.213064 2 N s 306 -3.596063 12 N s
31 -3.424927 2 N s 198 2.951703 8 C s
302 2.927544 12 N s 256 -2.639520 10 C s
53 -2.092558 2 N dxx 58 -2.068275 2 N dzz
Vector 389 Occ=0.000000D+00 E= 5.120302D+01
MO Center= -5.9D-01, -4.7D-01, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.445943 12 N s 39 5.776710 2 N s
306 4.153765 12 N s 35 3.522873 2 N s
302 -3.430086 12 N s 31 -2.932724 2 N s
256 2.483356 10 C s 327 -2.184323 12 N dyy
324 -2.101946 12 N dxx 329 -2.051382 12 N dzz
Vector 390 Occ=0.000000D+00 E= 6.752142D+01
MO Center= -4.9D-01, -1.6D+00, -3.1D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.918226 12 N s 368 4.648673 14 O s
339 3.781138 13 O s 372 -3.698129 14 O s
43 -3.660935 2 N s 343 -3.432186 13 O s
364 3.446593 14 O s 256 -2.962211 10 C s
360 -2.865441 14 O s 103 2.638740 4 C py
Vector 391 Occ=0.000000D+00 E= 6.755785D+01
MO Center= 1.4D+00, -1.3D+00, 7.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.688707 9 O s 314 5.041727 12 N s
219 4.141576 9 O s 43 3.904795 2 N s
215 -3.550987 9 O s 198 3.437504 8 C s
343 -2.736466 13 O s 339 2.657133 13 O s
155 -2.472630 6 C s 368 2.301066 14 O s
Vector 392 Occ=0.000000D+00 E= 6.773177D+01
MO Center= -3.5D-01, 1.1D+00, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.162225 2 N s 101 -5.703470 4 C s
10 4.911025 1 O s 159 4.826689 6 C s
14 -4.077489 1 O s 72 -3.959700 3 O s
223 -3.953822 9 O s 68 3.806326 3 O s
6 3.418279 1 O s 103 -3.292110 4 C py
Vector 393 Occ=0.000000D+00 E= 6.838231D+01
MO Center= -7.6D-01, 5.2D-01, -7.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.024089 3 O s 14 -5.454613 1 O s
68 -5.369415 3 O s 343 5.199913 13 O s
372 -4.563868 14 O s 159 -4.513373 6 C s
10 4.257286 1 O s 45 -4.051645 2 N py
339 -4.046429 13 O s 368 3.489398 14 O s
Vector 394 Occ=0.000000D+00 E= 6.850506D+01
MO Center= -6.3D-01, -7.1D-01, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.478674 13 O s 372 -6.329866 14 O s
72 -6.049292 3 O s 339 -5.434186 13 O s
14 5.237394 1 O s 368 4.529954 14 O s
68 4.443003 3 O s 198 -4.409233 8 C s
317 -4.258289 12 N pz 45 4.012506 2 N py
center of mass
--------------
x = -0.02220441 y = -0.03958934 z = -0.02800599
moments of inertia (a.u.)
------------------
3418.475885849936 287.917771749201 -632.361830677109
287.917771749201 1640.392630748213 823.003396858518
-632.361830677109 823.003396858518 3401.725872277799
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.556400 0.154188 0.154188 0.248025
1 0 1 0 1.220853 0.521709 0.521709 0.177434
1 0 0 1 0.814539 0.305888 0.305888 0.202762
2 2 0 0 -55.783467 -234.873562 -234.873562 413.963658
2 1 1 0 2.775339 70.212266 70.212266 -137.649193
2 1 0 1 -3.060404 -163.519018 -163.519018 323.977632
2 0 2 0 -63.047649 -687.471726 -687.471726 1311.895804
2 0 1 1 7.946075 205.065096 205.065096 -402.184117
2 0 0 2 -56.378858 -239.580349 -239.580349 422.781840
Line search:
step= 1.00 grad=-2.6D-03 hess= 2.1D-03 energy= -714.572319 mode=downhill
new step= 0.62 predicted energy= -714.572618
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 -1.41104550 1.58781536 -2.33870311
2 N 7.0000 -0.91467970 2.11997605 -1.37065296
3 O 8.0000 -0.73237894 3.30909973 -1.21258041
4 C 6.0000 -0.50879625 1.24273609 -0.28024337
5 C 6.0000 0.36749088 1.74063615 0.77809735
6 C 6.0000 1.31127567 0.91094122 1.24910616
7 H 1.0000 2.09170511 1.25226832 1.91479803
8 C 6.0000 1.44785307 -0.51177824 0.80543794
9 O 8.0000 2.37016900 -1.20732478 1.10488926
10 C 6.0000 0.18355491 -1.03884282 0.08788164
11 C 6.0000 -0.56141593 -0.07259911 -0.37692751
12 N 7.0000 -0.34671717 -2.35753930 0.46309942
13 O 8.0000 0.16371743 -2.91701886 1.40316853
14 O 8.0000 -1.25962359 -2.76639513 -0.21962521
15 H 1.0000 0.33328777 2.79308722 1.02748938
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 749.2996762675
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1543831981 0.1103282760 0.1260796020
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 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 : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.38585E-06
Largest S eigenvalue : 5.40850E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.39D-06 1.64D-06 5.41D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Time after variat. SCF: 1440.9
Time prior to 1st pass: 1441.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250246
Stack Space remaining (MW): 62.26 62256748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -714.5724666960 -1.46D+03 1.69D-04 1.86D-03 1472.3
d= 0,ls=0.0,diis 2 -714.5726088153 -1.42D-04 4.20D-05 2.03D-04 1502.9
d= 0,ls=0.0,diis 3 -714.5726043970 4.42D-06 3.00D-05 2.41D-04 1533.8
d= 0,ls=0.0,diis 4 -714.5726234335 -1.90D-05 1.34D-05 4.63D-05 1564.6
d= 0,ls=0.0,diis 5 -714.5726278540 -4.42D-06 4.45D-06 6.19D-06 1595.3
d= 0,ls=0.0,diis 6 -714.5726284313 -5.77D-07 1.27D-06 2.22D-07 1626.1
Total DFT energy = -714.572628431338
One electron energy = -2460.888621354280
Coulomb energy = 1086.083794075638
Exchange-Corr. energy = -89.067477420244
Nuclear repulsion energy = 749.299676267549
Numeric. integr. density = 92.000004723690
Total iterative time = 185.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.928402D+01
MO Center= -7.3D-01, 3.3D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552764 3 O s 60 0.464464 3 O s
72 -0.049700 3 O s 68 0.037798 3 O s
43 0.036487 2 N s 101 -0.034319 4 C s
159 0.030579 6 C s
Vector 2 Occ=2.000000D+00 E=-1.928225D+01
MO Center= -1.4D+00, 1.6D+00, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552756 1 O s 2 0.464502 1 O s
14 -0.041644 1 O s 10 0.036462 1 O s
43 0.032361 2 N s
Vector 3 Occ=2.000000D+00 E=-1.927823D+01
MO Center= 2.4D+00, -1.2D+00, 1.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552746 9 O s 215 0.464545 9 O s
223 0.037725 9 O s
Vector 4 Occ=2.000000D+00 E=-1.927767D+01
MO Center= 1.6D-01, -2.9D+00, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552759 13 O s 331 0.464481 13 O s
343 -0.047847 13 O s 339 0.037400 13 O s
314 0.036154 12 N s
Vector 5 Occ=2.000000D+00 E=-1.927523D+01
MO Center= -1.3D+00, -2.8D+00, -2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552756 14 O s 360 0.464512 14 O s
372 -0.041681 14 O s 368 0.035717 14 O s
314 0.026696 12 N s
Vector 6 Occ=2.000000D+00 E=-1.467077D+01
MO Center= -9.1D-01, 2.1D+00, -1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559289 2 N s 31 0.459264 2 N s
39 0.043246 2 N s
Vector 7 Occ=2.000000D+00 E=-1.466692D+01
MO Center= -3.5D-01, -2.4D+00, 4.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.559292 12 N s 302 0.459265 12 N s
310 0.042831 12 N s
Vector 8 Occ=2.000000D+00 E=-1.039509D+01
MO Center= 1.4D+00, -5.1D-01, 8.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565140 8 C s 186 0.455180 8 C s
194 0.055007 8 C s
Vector 9 Occ=2.000000D+00 E=-1.035909D+01
MO Center= -5.1D-01, 1.2D+00, -2.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564851 4 C s 89 0.454483 4 C s
97 0.063245 4 C s 93 0.030944 4 C s
Vector 10 Occ=2.000000D+00 E=-1.035365D+01
MO Center= 1.8D-01, -1.0D+00, 8.7D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.564345 10 C s 244 0.454190 10 C s
252 0.053998 10 C s 248 0.030637 10 C s
272 0.029597 11 C s
Vector 11 Occ=2.000000D+00 E=-1.034259D+01
MO Center= -5.6D-01, -7.4D-02, -3.8D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.563950 11 C s 273 0.453972 11 C s
281 0.053083 11 C s 277 0.035634 11 C s
243 -0.029857 10 C s 159 -0.029366 6 C s
Vector 12 Occ=2.000000D+00 E=-1.032220D+01
MO Center= 3.7D-01, 1.7D+00, 7.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564806 5 C s 118 0.454720 5 C s
126 0.045838 5 C s 122 0.031007 5 C s
198 0.025986 8 C s
Vector 13 Occ=2.000000D+00 E=-1.030805D+01
MO Center= 1.3D+00, 9.1D-01, 1.2D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564792 6 C s 147 0.454772 6 C s
155 0.048594 6 C s 159 -0.036313 6 C s
101 0.028764 4 C s 151 0.028409 6 C s
Vector 14 Occ=2.000000D+00 E=-1.317477D+00
MO Center= -9.9D-01, 2.3D+00, -1.6D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.400234 2 N s 6 0.263028 1 O s
64 0.264009 3 O s 10 0.145696 1 O s
68 0.145309 3 O s 31 -0.140781 2 N s
39 0.123762 2 N s 30 -0.093396 2 N s
2 -0.090251 1 O s 60 -0.090549 3 O s
Vector 15 Occ=2.000000D+00 E=-1.312818D+00
MO Center= -4.3D-01, -2.6D+00, 5.3D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.401949 12 N s 335 0.268535 13 O s
364 0.260036 14 O s 339 0.144350 13 O s
368 0.141621 14 O s 302 -0.140907 12 N s
310 0.122392 12 N s 301 -0.093489 12 N s
331 -0.091879 13 O s 360 -0.089075 14 O s
Vector 16 Occ=2.000000D+00 E=-1.157431D+00
MO Center= 2.0D+00, -1.0D+00, 9.9D-01, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.473269 9 O s 223 0.299114 9 O s
190 0.222008 8 C s 215 -0.161071 9 O s
214 -0.104523 9 O s 186 -0.097500 8 C s
220 -0.089328 9 O px 194 0.088649 8 C s
191 0.077815 8 C px 187 0.068111 8 C px
Vector 17 Occ=2.000000D+00 E=-1.139877D+00
MO Center= -1.0D+00, 2.3D+00, -1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.354028 1 O s 64 -0.354928 3 O s
68 -0.241953 3 O s 10 0.239606 1 O s
37 -0.173047 2 N py 2 -0.120118 1 O s
60 0.120528 3 O s 33 -0.119160 2 N py
38 -0.113224 2 N pz 66 0.087065 3 O py
Vector 18 Occ=2.000000D+00 E=-1.134640D+00
MO Center= -4.1D-01, -2.6D+00, 5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.351705 13 O s 364 -0.351212 14 O s
339 0.230192 13 O s 368 -0.227608 14 O s
309 0.162912 12 N pz 307 0.141406 12 N px
331 -0.118979 13 O s 360 0.118773 14 O s
305 0.112501 12 N pz 303 0.097682 12 N px
Vector 19 Occ=2.000000D+00 E=-9.823314D-01
MO Center= -3.6D-02, 4.8D-01, 3.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.277263 4 C s 277 0.263518 11 C s
248 0.206560 10 C s 122 0.191096 5 C s
151 0.126073 6 C s 89 -0.100277 4 C s
273 -0.096635 11 C s 190 0.089949 8 C s
223 -0.084939 9 O s 219 -0.080959 9 O s
Vector 20 Occ=2.000000D+00 E=-8.987759D-01
MO Center= -1.5D-01, -2.8D-01, 2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.320809 10 C s 93 -0.206662 4 C s
122 -0.154633 5 C s 308 0.133379 12 N py
364 -0.117388 14 O s 244 -0.115039 10 C s
306 0.114446 12 N s 314 -0.113809 12 N s
335 -0.106078 13 O s 277 0.094429 11 C s
Vector 21 Occ=2.000000D+00 E=-8.626426D-01
MO Center= 4.0D-01, 1.1D+00, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.319342 6 C s 122 0.218608 5 C s
93 -0.167673 4 C s 277 -0.136556 11 C s
35 -0.125901 2 N s 190 0.120345 8 C s
147 -0.117228 6 C s 6 0.114976 1 O s
155 0.111673 6 C s 43 0.105695 2 N s
Vector 22 Occ=2.000000D+00 E=-7.872459D-01
MO Center= -3.0D-01, -3.4D-01, -3.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.255507 11 C s 306 -0.216176 12 N s
250 0.153396 10 C py 35 -0.151712 2 N s
335 0.152083 13 O s 308 -0.143018 12 N py
364 0.137441 14 O s 95 -0.134364 4 C py
339 0.133182 13 O s 314 0.130292 12 N s
Vector 23 Occ=2.000000D+00 E=-7.427934D-01
MO Center= 3.9D-01, 6.9D-01, 2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.263822 8 C s 122 -0.230818 5 C s
35 0.192229 2 N s 219 -0.147109 9 O s
151 0.138434 6 C s 6 -0.133520 1 O s
223 -0.126446 9 O s 10 -0.114691 1 O s
126 -0.113622 5 C s 64 -0.111942 3 O s
Vector 24 Occ=2.000000D+00 E=-6.730984D-01
MO Center= 2.1D-01, 3.0D-02, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.197161 12 N s 248 -0.178771 10 C s
151 0.175030 6 C s 122 -0.169434 5 C s
364 -0.145291 14 O s 256 0.141195 10 C s
368 -0.138298 14 O s 95 -0.134481 4 C py
277 0.130883 11 C s 335 -0.125950 13 O s
Vector 25 Occ=2.000000D+00 E=-6.597750D-01
MO Center= 3.2D-01, 1.1D-01, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.239403 8 C s 277 -0.166179 11 C s
93 0.162788 4 C s 35 -0.155372 2 N s
249 0.144849 10 C px 279 0.133731 11 C py
223 -0.128293 9 O s 219 -0.124712 9 O s
151 -0.122355 6 C s 6 0.120665 1 O s
Vector 26 Occ=2.000000D+00 E=-6.253461D-01
MO Center= -7.1D-01, 1.2D+00, -9.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.216696 3 O s 64 0.200789 3 O s
6 0.191042 1 O s 10 0.187691 1 O s
35 -0.184745 2 N s 38 0.145803 2 N pz
66 0.136159 3 O py 8 -0.131486 1 O py
339 0.129073 13 O s 335 0.127584 13 O s
Vector 27 Occ=2.000000D+00 E=-6.118969D-01
MO Center= -5.3D-01, -1.2D+00, -5.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.199799 14 O s 364 0.193802 14 O s
339 0.145695 13 O s 306 -0.141788 12 N s
367 -0.141079 14 O pz 335 0.136558 13 O s
307 0.131202 12 N px 308 0.129825 12 N py
336 0.128056 13 O px 256 -0.121189 10 C s
Vector 28 Occ=2.000000D+00 E=-6.043951D-01
MO Center= -8.0D-01, 1.5D+00, -1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.275297 2 N px 32 0.174145 2 N px
40 0.169190 2 N px 7 0.151787 1 O px
65 0.149472 3 O px 198 0.146209 8 C s
38 -0.127866 2 N pz 287 0.113019 11 C py
11 0.108767 1 O px 69 0.107912 3 O px
Vector 29 Occ=2.000000D+00 E=-5.989977D-01
MO Center= -3.2D-01, -1.2D+00, 2.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.379818 6 C s 101 -0.255392 4 C s
308 -0.195164 12 N py 252 0.163423 10 C s
256 -0.161999 10 C s 103 -0.141041 4 C py
307 0.137840 12 N px 309 -0.137893 12 N pz
338 -0.129808 13 O pz 365 0.124906 14 O px
Vector 30 Occ=2.000000D+00 E=-5.836858D-01
MO Center= -2.2D-01, 2.3D-01, -2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.213190 8 C s 68 -0.165864 3 O s
309 -0.164952 12 N pz 10 0.151725 1 O s
37 0.143727 2 N py 64 -0.140902 3 O s
66 -0.137610 3 O py 6 0.131174 1 O s
130 -0.131376 5 C s 159 -0.130911 6 C s
Vector 31 Occ=2.000000D+00 E=-5.670158D-01
MO Center= -5.8D-01, -6.9D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.272126 6 C s 339 0.196450 13 O s
101 -0.188893 4 C s 368 -0.187119 14 O s
335 0.167676 13 O s 10 -0.165372 1 O s
364 -0.157664 14 O s 309 -0.150354 12 N pz
68 0.144734 3 O s 66 0.134752 3 O py
Vector 32 Occ=2.000000D+00 E=-5.534930D-01
MO Center= 4.0D-01, -9.5D-02, 4.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.141487 9 O py 124 0.130696 5 C py
159 -0.122590 6 C s 307 0.122137 12 N px
368 0.116277 14 O s 256 0.114940 10 C s
219 -0.109496 9 O s 152 0.108292 6 C px
123 -0.106389 5 C px 10 -0.105632 1 O s
Vector 33 Occ=2.000000D+00 E=-5.494062D-01
MO Center= 8.6D-01, 1.3D-01, 5.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.180132 9 O px 219 0.175642 9 O s
223 0.174355 9 O s 192 0.138191 8 C py
216 0.126293 9 O px 224 0.123095 9 O px
124 -0.117763 5 C py 101 -0.105718 4 C s
190 -0.101126 8 C s 66 0.099889 3 O py
Vector 34 Occ=2.000000D+00 E=-5.100423D-01
MO Center= 1.4D+00, -1.4D-01, 9.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.189688 8 C px 223 -0.168683 9 O s
221 0.166488 9 O py 222 -0.153594 9 O pz
124 -0.130538 5 C py 187 0.124718 8 C px
154 -0.119732 6 C pz 219 -0.120191 9 O s
217 0.115313 9 O py 226 -0.113790 9 O pz
Vector 35 Occ=2.000000D+00 E=-4.909046D-01
MO Center= 1.5D+00, -3.9D-01, 7.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.206189 8 C pz 220 -0.190473 9 O px
222 0.177071 9 O pz 226 0.149922 9 O pz
152 -0.138730 6 C px 224 -0.136228 9 O px
189 0.132446 8 C pz 216 -0.129834 9 O px
197 0.123173 8 C pz 218 0.116118 9 O pz
Vector 36 Occ=2.000000D+00 E=-4.776286D-01
MO Center= 9.3D-01, 1.1D+00, 9.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.166296 7 H s 192 -0.144196 8 C py
389 -0.132424 15 H s 175 0.126858 7 H s
124 -0.124005 5 C py 154 0.119062 6 C pz
256 -0.117806 10 C s 93 0.114187 4 C s
220 -0.109912 9 O px 125 -0.105989 5 C pz
Vector 37 Occ=2.000000D+00 E=-4.292343D-01
MO Center= 3.0D-01, 2.7D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.330241 8 C s 130 -0.214224 5 C s
101 0.188883 4 C s 222 0.184004 9 O pz
159 -0.168110 6 C s 94 0.166279 4 C px
98 0.154150 4 C px 226 0.154669 9 O pz
280 -0.140044 11 C pz 102 0.138280 4 C px
Vector 38 Occ=2.000000D+00 E=-3.768621D-01
MO Center= -4.9D-01, 1.3D+00, -6.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.236461 3 O pz 71 0.217462 3 O pz
63 0.161247 3 O pz 9 0.142084 1 O pz
65 0.140962 3 O px 69 0.128517 3 O px
97 -0.125290 4 C s 336 0.117611 13 O px
159 0.114637 6 C s 280 0.114417 11 C pz
Vector 39 Occ=2.000000D+00 E=-3.736568D-01
MO Center= 1.4D-01, -1.6D+00, 3.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.244787 14 O py 370 0.219860 14 O py
252 -0.212813 10 C s 256 -0.213084 10 C s
221 -0.179835 9 O py 159 0.175314 6 C s
362 0.167995 14 O py 225 -0.157516 9 O py
257 -0.148972 10 C px 281 0.145275 11 C s
Vector 40 Occ=2.000000D+00 E=-3.712816D-01
MO Center= -7.5D-01, 1.7D+00, -1.2D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.257384 1 O px 11 0.225663 1 O px
65 -0.225629 3 O px 69 -0.201447 3 O px
67 0.179246 3 O pz 3 0.173307 1 O px
71 0.160203 3 O pz 61 -0.150994 3 O px
63 0.120953 3 O pz 126 -0.095622 5 C s
Vector 41 Occ=2.000000D+00 E=-3.644396D-01
MO Center= -4.6D-01, -5.8D-01, -1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.161916 13 O px 367 0.162634 14 O pz
281 0.150707 11 C s 371 0.143949 14 O pz
340 0.139251 13 O px 9 -0.125013 1 O pz
365 -0.124679 14 O px 8 0.123287 1 O py
337 -0.122611 13 O py 159 0.119151 6 C s
Vector 42 Occ=2.000000D+00 E=-3.616442D-01
MO Center= -7.3D-01, -6.0D-01, -5.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.318022 8 C s 8 0.209465 1 O py
130 -0.204076 5 C s 337 0.200204 13 O py
12 0.192349 1 O py 341 0.180612 13 O py
365 0.172362 14 O px 9 -0.150369 1 O pz
369 0.146760 14 O px 4 0.142242 1 O py
Vector 43 Occ=2.000000D+00 E=-3.527894D-01
MO Center= -4.9D-01, 2.9D-01, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.240062 3 O pz 71 0.220070 3 O pz
8 0.209570 1 O py 336 -0.201433 13 O px
12 0.181486 1 O py 340 -0.175395 13 O px
63 0.163001 3 O pz 4 0.143114 1 O py
337 -0.141899 13 O py 332 -0.136790 13 O px
Vector 44 Occ=2.000000D+00 E=-3.492148D-01
MO Center= 3.6D-01, -1.6D-01, 2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.182973 9 O py 225 0.161892 9 O py
125 0.139639 5 C pz 8 0.137595 1 O py
154 0.130093 6 C pz 12 0.125133 1 O py
366 0.124386 14 O py 217 0.123292 9 O py
278 0.118230 11 C px 336 0.116065 13 O px
Vector 45 Occ=2.000000D+00 E=-3.405999D-01
MO Center= -4.3D-01, -1.5D+00, 9.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.245861 14 O py 370 0.231398 14 O py
367 -0.194464 14 O pz 371 -0.170167 14 O pz
362 0.165761 14 O py 256 -0.158784 10 C s
257 -0.156043 10 C px 363 -0.132462 14 O pz
341 -0.131342 13 O py 337 -0.125726 13 O py
Vector 46 Occ=2.000000D+00 E=-3.106068D-01
MO Center= 4.6D-01, -7.0D-02, 3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.187986 9 O pz 226 0.167158 9 O pz
94 -0.154458 4 C px 278 -0.149906 11 C px
249 0.135479 10 C px 218 0.126994 9 O pz
98 -0.124825 4 C px 282 -0.119049 11 C px
96 0.117574 4 C pz 100 0.111799 4 C pz
Vector 47 Occ=0.000000D+00 E=-1.931458D-01
MO Center= 7.9D-02, 2.7D-02, 1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.261810 6 C s 314 -0.237491 12 N s
278 -0.196422 11 C px 101 -0.194810 4 C s
281 0.192201 11 C s 282 -0.188444 11 C px
198 -0.158669 8 C s 280 -0.149624 11 C pz
284 -0.136072 11 C pz 104 -0.134348 4 C pz
Vector 48 Occ=0.000000D+00 E=-1.169022D-01
MO Center= -6.3D-01, 6.2D-01, -7.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.356948 6 C s 40 -0.269645 2 N px
36 -0.245198 2 N px 257 -0.244830 10 C px
256 -0.239846 10 C s 11 0.199225 1 O px
69 0.199836 3 O px 284 -0.190543 11 C pz
198 0.185376 8 C s 65 0.178951 3 O px
Vector 49 Occ=0.000000D+00 E=-1.122053D-01
MO Center= 2.0D-01, -5.7D-01, 4.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.500860 8 C s 256 -0.388127 10 C s
159 0.342932 6 C s 130 -0.299539 5 C s
257 -0.229575 10 C px 131 -0.202128 5 C px
259 -0.199777 10 C pz 197 -0.195650 8 C pz
252 -0.187732 10 C s 129 0.173714 5 C pz
Vector 50 Occ=0.000000D+00 E=-4.512629D-02
MO Center= 6.4D-02, -5.3D-01, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.290456 5 C px 255 -0.276164 10 C pz
259 -0.268416 10 C pz 43 0.242847 2 N s
133 -0.225348 5 C pz 104 0.223155 4 C pz
162 0.223424 6 C pz 127 0.219734 5 C px
311 -0.217130 12 N px 159 0.211148 6 C s
Vector 51 Occ=0.000000D+00 E=-3.538288D-02
MO Center= 4.1D-01, 6.1D-01, 2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.382212 8 C s 101 1.034722 4 C s
159 -0.954283 6 C s 130 -0.892463 5 C s
102 0.712114 4 C px 259 -0.697382 10 C pz
256 -0.652960 10 C s 314 0.633144 12 N s
257 -0.464730 10 C px 178 0.452695 7 H s
Vector 52 Occ=0.000000D+00 E=-1.057852D-02
MO Center= 1.1D+00, 2.3D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.352279 15 H s 178 1.991021 7 H s
132 -1.749275 5 C py 43 -1.424712 2 N s
160 -1.063215 6 C px 104 -1.014559 4 C pz
162 -0.956148 6 C pz 103 0.939903 4 C py
102 -0.826930 4 C px 130 -0.652092 5 C s
Vector 53 Occ=0.000000D+00 E= 1.514165D-02
MO Center= 5.9D-01, 8.0D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.648109 2 N s 101 -2.539586 4 C s
103 -2.536618 4 C py 178 2.184571 7 H s
314 2.116050 12 N s 130 -1.855742 5 C s
104 1.357481 4 C pz 285 -1.255790 11 C s
72 -1.178026 3 O s 256 -1.141674 10 C s
Vector 54 Occ=0.000000D+00 E= 1.716857D-02
MO Center= 9.4D-01, 8.8D-01, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.401588 6 C s 101 -3.736227 4 C s
391 -3.108068 15 H s 178 2.892405 7 H s
132 2.848468 5 C py 103 -2.698330 4 C py
314 -2.131537 12 N s 160 -2.060417 6 C px
162 -1.932810 6 C pz 258 -1.793043 10 C py
Vector 55 Occ=0.000000D+00 E= 2.660667D-02
MO Center= 6.0D-01, 1.1D+00, 1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -3.458629 15 H s 178 3.346147 7 H s
159 2.773833 6 C s 132 2.545334 5 C py
256 -2.448619 10 C s 198 2.351914 8 C s
257 -2.288351 10 C px 160 -2.121666 6 C px
43 -1.674486 2 N s 161 -1.477522 6 C py
Vector 56 Occ=0.000000D+00 E= 3.848211D-02
MO Center= 3.6D-01, 8.6D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.482771 5 C pz 161 -1.272001 6 C py
199 -1.257985 8 C px 101 1.223753 4 C s
198 1.170800 8 C s 256 -1.159769 10 C s
257 -1.062056 10 C px 14 0.920820 1 O s
72 0.817158 3 O s 372 -0.779272 14 O s
Vector 57 Occ=0.000000D+00 E= 5.400651D-02
MO Center= 3.9D-02, -3.1D-01, 1.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.072168 8 C s 130 -8.900476 5 C s
258 -4.756587 10 C py 256 -3.478788 10 C s
103 -3.447885 4 C py 104 3.377678 4 C pz
287 3.341900 11 C py 43 3.296826 2 N s
161 2.939064 6 C py 102 2.739540 4 C px
Vector 58 Occ=0.000000D+00 E= 5.516265D-02
MO Center= -6.1D-01, 3.0D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.433466 6 C s 178 -2.406391 7 H s
101 -2.110730 4 C s 43 -2.031270 2 N s
14 1.997245 1 O s 391 1.998242 15 H s
161 1.754979 6 C py 131 -1.620408 5 C px
314 -1.597379 12 N s 372 1.542405 14 O s
Vector 59 Occ=0.000000D+00 E= 6.505494D-02
MO Center= 1.5D+00, 3.5D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.598363 4 C s 159 -9.969169 6 C s
198 7.803892 8 C s 133 4.072011 5 C pz
131 3.843071 5 C px 104 3.823037 4 C pz
199 -3.667902 8 C px 102 3.490178 4 C px
314 -3.192928 12 N s 130 -3.142024 5 C s
Vector 60 Occ=0.000000D+00 E= 7.126435D-02
MO Center= 3.6D-01, 4.2D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.296517 8 C s 256 -7.176965 10 C s
130 -6.762163 5 C s 259 -4.935295 10 C pz
257 -4.347132 10 C px 287 3.761390 11 C py
101 3.430743 4 C s 199 -2.734921 8 C px
285 -2.571212 11 C s 102 2.472355 4 C px
Vector 61 Occ=0.000000D+00 E= 7.923897D-02
MO Center= 4.5D-01, 6.4D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.535183 6 C s 43 3.424638 2 N s
256 2.646479 10 C s 161 2.302258 6 C py
201 2.275018 8 C pz 102 2.165591 4 C px
200 2.078452 8 C py 257 1.996018 10 C px
72 -1.857378 3 O s 14 -1.818305 1 O s
Vector 62 Occ=0.000000D+00 E= 9.886403D-02
MO Center= 2.0D-01, 1.1D+00, 5.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.267905 6 C s 132 6.332875 5 C py
391 -5.945254 15 H s 257 -4.592855 10 C px
314 -4.345681 12 N s 287 3.741269 11 C py
201 -3.237321 8 C pz 160 2.992129 6 C px
199 -2.924655 8 C px 286 2.913539 11 C px
Vector 63 Occ=0.000000D+00 E= 1.001629D-01
MO Center= 1.0D+00, 1.0D+00, 6.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.281807 6 C s 256 -8.068220 10 C s
200 -6.318000 8 C py 257 -5.948046 10 C px
178 5.401151 7 H s 259 -4.293275 10 C pz
104 -4.175982 4 C pz 43 -3.949334 2 N s
162 -3.890323 6 C pz 101 -3.592975 4 C s
Vector 64 Occ=0.000000D+00 E= 1.028610D-01
MO Center= 9.9D-01, 6.4D-01, 7.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.870331 4 C s 198 3.518376 8 C s
133 3.127356 5 C pz 178 -3.133450 7 H s
131 2.945999 5 C px 200 -2.895568 8 C py
391 -2.232475 15 H s 287 2.083964 11 C py
227 -1.900931 9 O s 160 1.581490 6 C px
Vector 65 Occ=0.000000D+00 E= 1.125428D-01
MO Center= -9.1D-02, -4.1D-01, 9.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.425185 6 C s 101 -8.053074 4 C s
198 -6.744902 8 C s 103 -4.983824 4 C py
43 4.356781 2 N s 130 3.793808 5 C s
102 -3.759298 4 C px 200 -3.616573 8 C py
372 3.223921 14 O s 133 -2.983140 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.190967D-01
MO Center= 5.6D-01, 6.0D-01, 7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -11.102283 10 C s 198 10.846740 8 C s
259 -8.565183 10 C pz 314 7.643299 12 N s
257 -6.870360 10 C px 133 5.760715 5 C pz
101 5.579935 4 C s 200 -5.158080 8 C py
287 5.076581 11 C py 199 -5.049067 8 C px
Vector 67 Occ=0.000000D+00 E= 1.221378D-01
MO Center= 3.3D-01, 3.8D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -3.757519 10 C px 178 3.565754 7 H s
256 -3.414587 10 C s 259 -3.225179 10 C pz
132 3.179968 5 C py 161 -3.050315 6 C py
200 -2.879849 8 C py 314 2.845135 12 N s
288 2.741660 11 C pz 343 -2.553876 13 O s
Vector 68 Occ=0.000000D+00 E= 1.248179D-01
MO Center= 5.0D-02, 4.0D-01, 1.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.630711 4 C s 198 8.460893 8 C s
256 -7.338810 10 C s 259 -6.870806 10 C pz
103 5.228608 4 C py 102 5.174736 4 C px
131 5.059378 5 C px 159 -4.733267 6 C s
200 -4.258320 8 C py 286 -4.049686 11 C px
Vector 69 Occ=0.000000D+00 E= 1.298802D-01
MO Center= 4.1D-01, 3.8D-01, 6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -17.947465 8 C s 159 16.765725 6 C s
101 -14.161060 4 C s 130 12.875852 5 C s
103 -8.353568 4 C py 43 8.144161 2 N s
314 -6.944990 12 N s 258 -5.202999 10 C py
133 -4.284113 5 C pz 259 4.046040 10 C pz
Vector 70 Occ=0.000000D+00 E= 1.333168D-01
MO Center= 8.3D-01, 1.7D+00, 1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.735162 6 C s 132 11.840221 5 C py
101 -9.654702 4 C s 391 -9.279065 15 H s
160 -8.712941 6 C px 178 8.018888 7 H s
198 6.033847 8 C s 102 -5.451286 4 C px
256 -5.160426 10 C s 257 -5.115986 10 C px
Vector 71 Occ=0.000000D+00 E= 1.345422D-01
MO Center= 2.5D-01, -1.4D-02, 9.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 5.860859 6 C py 43 4.513522 2 N s
199 3.667468 8 C px 130 -3.624308 5 C s
101 -3.548094 4 C s 201 3.555596 8 C pz
160 -3.391252 6 C px 198 3.147174 8 C s
286 3.136298 11 C px 72 -2.969278 3 O s
Vector 72 Occ=0.000000D+00 E= 1.448225D-01
MO Center= 1.5D-01, 2.8D-01, 7.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.436657 6 C s 256 -15.631319 10 C s
101 -14.570067 4 C s 198 8.592051 8 C s
314 7.456690 12 N s 257 -7.043739 10 C px
200 -6.603585 8 C py 130 -6.105889 5 C s
259 -5.361570 10 C pz 131 -5.247341 5 C px
Vector 73 Occ=0.000000D+00 E= 1.541325D-01
MO Center= 2.3D-01, 1.1D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.691619 6 C s 256 -16.448448 10 C s
198 14.578571 8 C s 200 -10.650203 8 C py
257 -8.819080 10 C px 199 -8.461692 8 C px
130 -6.823215 5 C s 201 -6.646405 8 C pz
101 -6.127293 4 C s 131 -5.999588 5 C px
Vector 74 Occ=0.000000D+00 E= 1.603314D-01
MO Center= 2.8D-01, 4.8D-01, 3.9D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.861500 6 C s 200 -9.573811 8 C py
257 -8.752532 10 C px 256 -8.491937 10 C s
201 -7.530811 8 C pz 72 6.245054 3 O s
45 -5.432623 2 N py 161 -5.093003 6 C py
104 4.707767 4 C pz 130 4.325597 5 C s
Vector 75 Occ=0.000000D+00 E= 1.643832D-01
MO Center= 6.2D-02, -3.5D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.664097 10 C s 159 -10.881103 6 C s
199 8.770106 8 C px 198 -8.680719 8 C s
200 8.696875 8 C py 43 -7.109888 2 N s
314 -6.392078 12 N s 285 6.265145 11 C s
372 5.685491 14 O s 161 5.474024 6 C py
Vector 76 Occ=0.000000D+00 E= 1.693588D-01
MO Center= -2.3D-01, 5.9D-01, -4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -20.299258 4 C s 43 18.814104 2 N s
103 -17.583486 4 C py 257 17.138872 10 C px
198 -15.684908 8 C s 256 13.581744 10 C s
133 -11.464534 5 C pz 259 11.340756 10 C pz
131 -10.723486 5 C px 200 9.618513 8 C py
Vector 77 Occ=0.000000D+00 E= 1.752583D-01
MO Center= -1.8D-01, -1.7D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.915487 6 C s 101 -16.690741 4 C s
314 -12.903135 12 N s 104 -12.513968 4 C pz
131 -11.548775 5 C px 43 -10.507541 2 N s
133 -8.270100 5 C pz 160 -7.452402 6 C px
161 6.519315 6 C py 372 6.362157 14 O s
Vector 78 Occ=0.000000D+00 E= 1.836679D-01
MO Center= -3.4D-01, -9.4D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 51.371346 8 C s 130 -34.972958 5 C s
256 -18.243222 10 C s 257 -13.448715 10 C px
104 13.057224 4 C pz 43 12.158285 2 N s
259 -11.323828 10 C pz 101 10.979410 4 C s
287 8.981228 11 C py 285 -8.726359 11 C s
Vector 79 Occ=0.000000D+00 E= 1.866818D-01
MO Center= 1.3D-01, -3.2D-02, -4.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.364797 8 C s 130 -21.640651 5 C s
314 -15.426614 12 N s 101 12.936428 4 C s
258 -12.910100 10 C py 159 -11.511008 6 C s
287 9.513024 11 C py 257 -7.761864 10 C px
343 6.699995 13 O s 288 -6.064330 11 C pz
Vector 80 Occ=0.000000D+00 E= 1.917717D-01
MO Center= 3.8D-01, 2.8D-01, 4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 63.610246 6 C s 101 -48.982703 4 C s
131 -24.714560 5 C px 103 -20.166777 4 C py
104 -19.565258 4 C pz 133 -16.866530 5 C pz
161 15.778140 6 C py 160 -14.949540 6 C px
130 -14.256924 5 C s 256 -14.234842 10 C s
Vector 81 Occ=0.000000D+00 E= 1.986583D-01
MO Center= -6.8D-02, 2.8D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.321085 8 C s 130 -14.445396 5 C s
161 13.869199 6 C py 133 -10.081837 5 C pz
101 -8.568729 4 C s 131 -8.559268 5 C px
200 8.246028 8 C py 160 -7.696318 6 C px
314 5.702912 12 N s 199 5.389940 8 C px
Vector 82 Occ=0.000000D+00 E= 2.003579D-01
MO Center= 1.6D-01, 6.1D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 38.901257 6 C s 198 32.770905 8 C s
130 -20.814170 5 C s 101 -18.357903 4 C s
256 -16.302560 10 C s 131 -14.310480 5 C px
257 -14.099374 10 C px 161 11.821804 6 C py
133 -11.016019 5 C pz 259 -9.123947 10 C pz
Vector 83 Occ=0.000000D+00 E= 2.057381D-01
MO Center= 1.0D+00, -3.5D-03, 5.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 41.685420 6 C py 198 33.261624 8 C s
130 -32.540055 5 C s 200 28.709993 8 C py
256 26.742775 10 C s 257 22.191118 10 C px
131 -21.051934 5 C px 133 -18.729508 5 C pz
160 -18.249335 6 C px 201 17.705051 8 C pz
Vector 84 Occ=0.000000D+00 E= 2.100043D-01
MO Center= -7.6D-01, 2.4D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.815103 8 C s 130 -15.971866 5 C s
161 13.089078 6 C py 43 11.392231 2 N s
131 -10.367556 5 C px 101 -7.805763 4 C s
200 6.695314 8 C py 259 -6.083137 10 C pz
201 5.734615 8 C pz 159 5.394813 6 C s
Vector 85 Occ=0.000000D+00 E= 2.205046D-01
MO Center= 1.2D-02, -9.0D-01, 7.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 21.763492 10 C s 257 16.334403 10 C px
259 14.011205 10 C pz 314 -12.445096 12 N s
161 10.810382 6 C py 200 10.613333 8 C py
159 -8.626692 6 C s 343 8.228482 13 O s
198 -7.999569 8 C s 103 -7.917886 4 C py
Vector 86 Occ=0.000000D+00 E= 2.338843D-01
MO Center= -1.9D-01, 1.2D-02, 2.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 38.142936 6 C s 101 -23.848645 4 C s
198 -14.135068 8 C s 256 -12.680546 10 C s
130 11.493408 5 C s 102 -9.581752 4 C px
200 -9.241047 8 C py 257 -8.823624 10 C px
104 -8.703524 4 C pz 161 -8.559759 6 C py
Vector 87 Occ=0.000000D+00 E= 2.446431D-01
MO Center= -6.2D-01, 5.0D-01, -5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 16.759481 10 C s 161 15.889766 6 C py
131 -12.195110 5 C px 133 -12.079987 5 C pz
200 11.269127 8 C py 257 10.956077 10 C px
287 -10.763874 11 C py 314 -10.688868 12 N s
101 -8.842843 4 C s 259 7.412417 10 C pz
Vector 88 Occ=0.000000D+00 E= 2.460860D-01
MO Center= -2.3D-02, 1.2D+00, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -36.306688 6 C s 101 34.903574 4 C s
43 -16.388480 2 N s 131 15.671892 5 C px
133 14.811161 5 C pz 161 -11.790785 6 C py
103 11.561064 4 C py 160 8.193158 6 C px
102 7.593144 4 C px 287 7.510347 11 C py
Vector 89 Occ=0.000000D+00 E= 2.516108D-01
MO Center= -1.9D-01, -2.9D-01, -5.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 36.390565 6 C s 256 -27.581453 10 C s
198 17.552540 8 C s 257 -17.279784 10 C px
101 -13.702023 4 C s 200 -12.739927 8 C py
287 11.037185 11 C py 132 9.237731 5 C py
259 -8.947045 10 C pz 314 8.404793 12 N s
Vector 90 Occ=0.000000D+00 E= 2.590650D-01
MO Center= -2.9D-01, 1.2D+00, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.184918 12 N s 256 -10.405507 10 C s
132 -10.172378 5 C py 159 8.135197 6 C s
391 7.780033 15 H s 101 -6.316019 4 C s
198 -5.990170 8 C s 200 -5.944274 8 C py
259 -5.954483 10 C pz 285 -5.883894 11 C s
Vector 91 Occ=0.000000D+00 E= 2.673110D-01
MO Center= 1.6D+00, -7.7D-01, 6.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.267370 8 C s 159 15.405485 6 C s
130 -14.520646 5 C s 101 -11.359040 4 C s
161 10.406373 6 C py 131 -10.035148 5 C px
133 -6.778031 5 C pz 259 -6.124318 10 C pz
317 6.084432 12 N pz 256 -5.637762 10 C s
Vector 92 Occ=0.000000D+00 E= 2.755529D-01
MO Center= -3.9D-01, 4.3D-01, -7.7D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.646382 4 C s 257 -17.459961 10 C px
161 -16.387205 6 C py 256 -16.014219 10 C s
133 15.337738 5 C pz 200 -14.711199 8 C py
103 13.247405 4 C py 131 13.122041 5 C px
259 -10.672137 10 C pz 199 -8.715726 8 C px
Vector 93 Occ=0.000000D+00 E= 2.827922D-01
MO Center= 2.9D-02, 5.2D-01, -5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.915800 10 C s 259 14.399645 10 C pz
161 14.122462 6 C py 314 -13.523334 12 N s
103 -12.126978 4 C py 131 -11.848861 5 C px
133 -9.733041 5 C pz 200 9.160554 8 C py
258 -8.714268 10 C py 285 7.896724 11 C s
Vector 94 Occ=0.000000D+00 E= 2.897403D-01
MO Center= 6.6D-01, -5.1D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 14.139063 8 C py 160 -12.330720 6 C px
103 -9.293624 4 C py 130 -8.655221 5 C s
101 -7.944159 4 C s 258 -7.215707 10 C py
257 6.765486 10 C px 43 6.574575 2 N s
198 6.399075 8 C s 256 6.350129 10 C s
Vector 95 Occ=0.000000D+00 E= 2.937779D-01
MO Center= -1.7D-01, 2.2D-01, 5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 24.538465 6 C py 130 -16.284523 5 C s
133 -15.383816 5 C pz 256 15.008366 10 C s
200 14.479369 8 C py 131 -13.236245 5 C px
198 13.196626 8 C s 160 -11.082759 6 C px
101 -10.642992 4 C s 257 10.389612 10 C px
Vector 96 Occ=0.000000D+00 E= 2.971370D-01
MO Center= 4.9D-01, -2.8D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.994952 6 C s 104 -9.682332 4 C pz
101 -8.107798 4 C s 160 -5.416075 6 C px
162 -5.350837 6 C pz 43 -4.920414 2 N s
46 4.881400 2 N pz 131 -4.605877 5 C px
257 -4.563467 10 C px 178 4.382404 7 H s
Vector 97 Occ=0.000000D+00 E= 3.010991D-01
MO Center= -1.0D-02, 7.4D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.886236 12 N s 159 6.645151 6 C s
101 -5.553805 4 C s 256 -5.440121 10 C s
287 5.429143 11 C py 198 -4.970964 8 C s
160 -4.737324 6 C px 103 -4.386254 4 C py
194 -4.392528 8 C s 130 4.165348 5 C s
Vector 98 Occ=0.000000D+00 E= 3.066785D-01
MO Center= -7.1D-01, 5.7D-01, -6.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 28.507719 8 C s 101 23.534982 4 C s
159 -21.011129 6 C s 130 -15.092882 5 C s
103 14.475224 4 C py 102 11.712017 4 C px
45 -9.366101 2 N py 257 -8.909574 10 C px
44 -8.203695 2 N px 72 7.787570 3 O s
Vector 99 Occ=0.000000D+00 E= 3.118796D-01
MO Center= -1.5D-01, -3.6D-01, 1.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.077752 8 C s 130 -18.166692 5 C s
161 12.760667 6 C py 314 10.016015 12 N s
102 9.480406 4 C px 159 -8.797540 6 C s
200 8.461809 8 C py 43 -8.316661 2 N s
101 7.137305 4 C s 287 6.914452 11 C py
Vector 100 Occ=0.000000D+00 E= 3.185532D-01
MO Center= 9.6D-02, 8.7D-02, -9.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.288420 4 C s 159 -39.018092 6 C s
131 21.554992 5 C px 161 -17.629117 6 C py
104 16.728795 4 C pz 133 16.204593 5 C pz
103 12.057870 4 C py 160 10.124322 6 C px
257 -8.362848 10 C px 287 8.012210 11 C py
Vector 101 Occ=0.000000D+00 E= 3.275489D-01
MO Center= 5.5D-01, -7.5D-01, 6.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.780792 8 C s 159 26.972400 6 C s
130 -22.495790 5 C s 101 -16.109136 4 C s
256 -14.925601 10 C s 160 -12.495697 6 C px
161 11.478133 6 C py 131 -11.023523 5 C px
132 10.351367 5 C py 257 -9.385592 10 C px
Vector 102 Occ=0.000000D+00 E= 3.362135D-01
MO Center= 5.4D-01, -2.0D-01, -6.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.926493 6 C s 198 13.749944 8 C s
101 -13.312245 4 C s 130 -11.860488 5 C s
131 -11.239765 5 C px 161 9.358298 6 C py
103 -8.818384 4 C py 133 -7.135447 5 C pz
45 6.635926 2 N py 104 -6.451215 4 C pz
Vector 103 Occ=0.000000D+00 E= 3.388935D-01
MO Center= 1.1D-01, 3.9D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.098506 6 C s 101 -14.226795 4 C s
288 9.985731 11 C pz 259 -9.192185 10 C pz
287 -9.080004 11 C py 104 -7.386607 4 C pz
45 -6.778252 2 N py 258 6.627695 10 C py
132 5.990619 5 C py 257 -5.360825 10 C px
Vector 104 Occ=0.000000D+00 E= 3.397287D-01
MO Center= 9.2D-01, -3.1D-01, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 7.479035 8 C pz 104 -5.677692 4 C pz
161 5.671435 6 C py 199 5.674900 8 C px
198 -5.416747 8 C s 259 -4.989540 10 C pz
317 4.622949 12 N pz 288 4.409036 11 C pz
132 -3.954252 5 C py 14 3.629878 1 O s
Vector 105 Occ=0.000000D+00 E= 3.496548D-01
MO Center= -1.8D-01, -5.3D-01, -1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 44.398016 6 C s 101 -24.702096 4 C s
256 -16.752944 10 C s 257 -16.486049 10 C px
103 -10.261016 4 C py 132 10.213384 5 C py
131 -9.833090 5 C px 102 -9.367464 4 C px
315 9.030124 12 N px 104 -8.847678 4 C pz
Vector 106 Occ=0.000000D+00 E= 3.566930D-01
MO Center= -4.1D-02, -1.7D+00, 4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.944520 6 C s 101 -16.665309 4 C s
257 -15.781279 10 C px 256 -14.483703 10 C s
198 13.775201 8 C s 104 -10.834151 4 C pz
130 -10.289508 5 C s 259 -8.438173 10 C pz
288 7.947154 11 C pz 131 -7.393202 5 C px
Vector 107 Occ=0.000000D+00 E= 3.627454D-01
MO Center= 2.5D-02, -6.3D-01, -4.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 30.249640 10 C s 257 23.821430 10 C px
200 20.678127 8 C py 259 19.346271 10 C pz
103 -17.316047 4 C py 198 -16.754673 8 C s
161 13.488281 6 C py 101 -13.351322 4 C s
199 12.710784 8 C px 201 10.541863 8 C pz
Vector 108 Occ=0.000000D+00 E= 3.763459D-01
MO Center= 1.2D-01, 7.8D-01, -2.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.457491 2 N s 256 -14.109783 10 C s
101 11.830405 4 C s 257 -11.839500 10 C px
161 -11.051997 6 C py 200 -10.228871 8 C py
201 -7.815561 8 C pz 104 7.715303 4 C pz
133 7.643634 5 C pz 131 7.420981 5 C px
Vector 109 Occ=0.000000D+00 E= 3.806002D-01
MO Center= 1.9D-01, -9.4D-01, 5.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.779130 8 C s 101 22.069078 4 C s
256 -14.909044 10 C s 159 -14.401369 6 C s
130 -11.770356 5 C s 257 -11.807428 10 C px
104 11.599088 4 C pz 133 11.086917 5 C pz
131 9.928192 5 C px 102 9.395715 4 C px
Vector 110 Occ=0.000000D+00 E= 3.849933D-01
MO Center= 8.9D-02, -8.4D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -24.529569 12 N s 198 23.673983 8 C s
130 -17.512059 5 C s 200 17.048239 8 C py
43 16.497064 2 N s 161 12.146376 6 C py
372 10.690071 14 O s 258 -10.602872 10 C py
256 9.776641 10 C s 132 9.588653 5 C py
Vector 111 Occ=0.000000D+00 E= 3.869941D-01
MO Center= -3.0D-01, -5.9D-01, -1.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.021287 4 C s 161 -12.765521 6 C py
131 11.647630 5 C px 159 -11.391079 6 C s
133 11.038520 5 C pz 256 -9.901778 10 C s
314 -8.846577 12 N s 199 -8.082163 8 C px
104 7.263435 4 C pz 200 -7.285880 8 C py
Vector 112 Occ=0.000000D+00 E= 3.950584D-01
MO Center= 2.6D-01, -1.1D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 24.194473 12 N s 198 19.115907 8 C s
130 -13.474466 5 C s 256 -12.740685 10 C s
259 -12.210465 10 C pz 343 -12.001163 13 O s
258 6.627231 10 C py 199 -5.852107 8 C px
317 5.476538 12 N pz 133 5.371649 5 C pz
Vector 113 Occ=0.000000D+00 E= 4.020773D-01
MO Center= -3.6D-01, 8.6D-01, -4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.526834 2 N s 101 -14.913168 4 C s
14 -11.736078 1 O s 161 9.707359 6 C py
133 -9.491882 5 C pz 131 -8.077112 5 C px
159 7.895226 6 C s 287 -7.214919 11 C py
314 6.868773 12 N s 103 -6.085086 4 C py
Vector 114 Occ=0.000000D+00 E= 4.169999D-01
MO Center= 1.4D-01, 7.1D-01, -2.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 42.573545 6 C s 43 28.408231 2 N s
101 -26.494868 4 C s 256 -25.557739 10 C s
314 25.538228 12 N s 200 -14.140934 8 C py
72 -10.862685 3 O s 259 -10.844481 10 C pz
103 -9.392256 4 C py 14 -8.634391 1 O s
Vector 115 Occ=0.000000D+00 E= 4.279039D-01
MO Center= 4.6D-01, 5.7D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.036797 6 C s 101 -14.118028 4 C s
256 -13.286718 10 C s 257 -8.706938 10 C px
194 -8.631384 8 C s 200 -7.602360 8 C py
372 5.985353 14 O s 43 5.574085 2 N s
72 -5.039540 3 O s 131 -4.957341 5 C px
Vector 116 Occ=0.000000D+00 E= 4.331679D-01
MO Center= 4.0D-02, -4.1D-01, -9.7D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.573225 6 C s 101 -16.955003 4 C s
131 -11.204100 5 C px 281 -9.812740 11 C s
372 -8.490571 14 O s 133 -8.388843 5 C pz
103 -8.243600 4 C py 198 7.723890 8 C s
161 7.470670 6 C py 314 6.326426 12 N s
Vector 117 Occ=0.000000D+00 E= 4.423990D-01
MO Center= 1.4D-01, 5.4D-01, 5.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 7.957233 11 C s 198 7.746442 8 C s
159 7.544444 6 C s 126 7.135852 5 C s
155 -5.821435 6 C s 343 4.825700 13 O s
103 4.095429 4 C py 288 4.063331 11 C pz
101 -4.032274 4 C s 104 -3.883220 4 C pz
Vector 118 Occ=0.000000D+00 E= 4.705020D-01
MO Center= 3.8D-01, 6.9D-01, 4.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.136864 2 N s 252 13.158231 10 C s
256 10.242378 10 C s 198 -9.894137 8 C s
97 -8.976878 4 C s 14 -8.414771 1 O s
257 8.276439 10 C px 200 7.648499 8 C py
199 6.772465 8 C px 126 -6.658935 5 C s
Vector 119 Occ=0.000000D+00 E= 4.840332D-01
MO Center= -6.9D-02, 1.1D+00, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.127554 3 O s 14 -13.775396 1 O s
45 -12.470243 2 N py 198 12.476216 8 C s
101 11.088454 4 C s 314 -10.726806 12 N s
103 9.349467 4 C py 46 -8.213956 2 N pz
257 -7.862249 10 C px 252 -6.970897 10 C s
Vector 120 Occ=0.000000D+00 E= 4.889976D-01
MO Center= -1.4D-01, -2.4D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 17.376249 13 O s 159 -13.946730 6 C s
314 -11.133743 12 N s 72 10.598755 3 O s
372 -10.377679 14 O s 315 -10.295109 12 N px
317 -9.853112 12 N pz 256 9.599634 10 C s
43 -8.495250 2 N s 101 6.679716 4 C s
Vector 121 Occ=0.000000D+00 E= 5.013914D-01
MO Center= -5.4D-02, 6.7D-01, 2.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.325407 3 O s 45 -13.803431 2 N py
343 -13.558149 13 O s 103 13.225595 4 C py
14 -12.165486 1 O s 256 -9.670265 10 C s
259 -9.682858 10 C pz 372 9.558911 14 O s
101 9.492207 4 C s 257 -8.821806 10 C px
Vector 122 Occ=0.000000D+00 E= 5.039025D-01
MO Center= 1.9D-01, -5.4D-02, 3.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.561767 14 O s 198 8.968296 8 C s
161 8.495526 6 C py 159 -7.642941 6 C s
314 -7.236860 12 N s 256 7.041400 10 C s
101 5.624884 4 C s 200 5.530588 8 C py
72 5.445003 3 O s 317 5.149171 12 N pz
Vector 123 Occ=0.000000D+00 E= 5.142046D-01
MO Center= -4.0D-01, -2.8D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.888314 6 C s 198 15.359108 8 C s
372 15.327517 14 O s 101 -13.383480 4 C s
130 -13.074227 5 C s 256 -11.730205 10 C s
131 -9.369555 5 C px 257 -9.343039 10 C px
317 8.962426 12 N pz 315 8.663172 12 N px
Vector 124 Occ=0.000000D+00 E= 5.172769D-01
MO Center= 2.1D-01, 7.3D-01, 2.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 11.207718 4 C py 72 10.025488 3 O s
159 -9.858613 6 C s 343 -9.906258 13 O s
45 -9.553567 2 N py 314 9.585253 12 N s
101 9.305868 4 C s 259 -8.792140 10 C pz
198 8.024345 8 C s 14 -7.261858 1 O s
Vector 125 Occ=0.000000D+00 E= 5.375175D-01
MO Center= 1.6D-01, 1.2D-01, 3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.002767 10 C s 257 17.080787 10 C px
198 -15.238543 8 C s 159 -14.076372 6 C s
259 11.954184 10 C pz 343 10.542193 13 O s
126 -9.894850 5 C s 200 9.887382 8 C py
161 9.779591 6 C py 155 8.208443 6 C s
Vector 126 Occ=0.000000D+00 E= 5.406747D-01
MO Center= -3.0D-01, 3.7D-02, -2.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.123252 8 C s 130 -13.035444 5 C s
14 -11.532722 1 O s 159 -11.558098 6 C s
45 -10.268868 2 N py 101 10.255619 4 C s
43 9.414260 2 N s 155 9.311824 6 C s
281 8.696952 11 C s 72 7.410845 3 O s
Vector 127 Occ=0.000000D+00 E= 5.454638D-01
MO Center= 1.2D-01, 4.2D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.994480 2 N s 198 -10.029770 8 C s
72 -9.137729 3 O s 257 8.397871 10 C px
372 -7.424689 14 O s 103 -7.172626 4 C py
252 -7.152437 10 C s 259 6.096799 10 C pz
130 5.669850 5 C s 314 5.554969 12 N s
Vector 128 Occ=0.000000D+00 E= 5.565818D-01
MO Center= 2.7D-01, 7.5D-01, 3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.741019 6 C s 43 13.483873 2 N s
97 -12.904203 4 C s 161 12.496695 6 C py
198 11.188702 8 C s 130 -10.907232 5 C s
200 9.151088 8 C py 126 8.547856 5 C s
257 8.321621 10 C px 256 7.891287 10 C s
Vector 129 Occ=0.000000D+00 E= 5.583734D-01
MO Center= -2.8D-01, -3.2D-01, -4.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 24.027012 8 C s 130 -19.189805 5 C s
372 11.280632 14 O s 161 11.143068 6 C py
343 -10.958479 13 O s 317 10.088490 12 N pz
43 9.911533 2 N s 14 -8.056808 1 O s
200 7.762182 8 C py 259 -7.764647 10 C pz
Vector 130 Occ=0.000000D+00 E= 5.719120D-01
MO Center= 5.7D-01, 8.7D-01, 7.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.104320 10 C s 161 8.668540 6 C py
257 6.973478 10 C px 200 6.918136 8 C py
259 6.564773 10 C pz 199 6.240949 8 C px
287 -6.090993 11 C py 133 -6.006014 5 C pz
159 -5.134518 6 C s 160 -4.991311 6 C px
Vector 131 Occ=0.000000D+00 E= 5.886035D-01
MO Center= -2.0D-01, 8.3D-01, 2.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.367897 2 N s 159 11.367296 6 C s
256 -7.457509 10 C s 97 -7.178748 4 C s
103 -6.676231 4 C py 132 6.454788 5 C py
14 -6.147759 1 O s 101 -5.143502 4 C s
252 -5.135576 10 C s 257 -5.099128 10 C px
Vector 132 Occ=0.000000D+00 E= 5.926058D-01
MO Center= 8.0D-01, 1.1D-01, 4.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.477995 6 C s 101 -8.693521 4 C s
256 -6.491106 10 C s 200 -5.142607 8 C py
343 4.984949 13 O s 372 -3.965757 14 O s
162 -3.834197 6 C pz 315 -3.650555 12 N px
104 -3.171363 4 C pz 390 2.943029 15 H s
Vector 133 Occ=0.000000D+00 E= 6.044202D-01
MO Center= 4.3D-01, 4.1D-01, 6.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.485892 12 N s 194 8.731285 8 C s
132 -8.281780 5 C py 343 -8.039552 13 O s
126 -7.830544 5 C s 258 7.245424 10 C py
72 6.953719 3 O s 155 -6.652675 6 C s
198 -6.628039 8 C s 159 -6.344106 6 C s
Vector 134 Occ=0.000000D+00 E= 6.180656D-01
MO Center= 4.8D-01, 1.1D-01, 2.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.005727 6 C s 194 11.266667 8 C s
101 -11.023905 4 C s 314 10.870872 12 N s
43 9.314373 2 N s 256 -8.475434 10 C s
155 -6.371737 6 C s 343 -6.376683 13 O s
252 -6.215023 10 C s 259 -6.155718 10 C pz
Vector 135 Occ=0.000000D+00 E= 6.309388D-01
MO Center= 6.6D-01, 8.4D-01, 4.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -8.450099 12 N s 130 7.951413 5 C s
198 -7.467329 8 C s 160 6.273051 6 C px
343 5.668920 13 O s 101 5.468998 4 C s
259 4.660344 10 C pz 97 4.556836 4 C s
256 4.267972 10 C s 317 -3.896563 12 N pz
Vector 136 Occ=0.000000D+00 E= 6.449934D-01
MO Center= 8.9D-01, 1.1D+00, 1.0D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.778112 6 C s 101 -15.835639 4 C s
132 10.318300 5 C py 155 -8.765207 6 C s
160 -8.674722 6 C px 162 -8.274323 6 C pz
102 -7.566225 4 C px 256 -7.576565 10 C s
103 -7.408530 4 C py 104 -7.153748 4 C pz
Vector 137 Occ=0.000000D+00 E= 6.556950D-01
MO Center= 1.3D-01, 1.3D-02, 1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.551680 12 N s 252 -8.923371 10 C s
256 -6.513250 10 C s 343 -6.495840 13 O s
132 -5.997489 5 C py 103 5.371090 4 C py
97 -4.849145 4 C s 131 4.041503 5 C px
254 4.011216 10 C py 259 -3.757770 10 C pz
Vector 138 Occ=0.000000D+00 E= 6.665363D-01
MO Center= 1.2D+00, 4.5D-02, 8.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.904254 8 C s 43 9.353474 2 N s
194 9.353664 8 C s 281 9.352821 11 C s
159 -8.885609 6 C s 126 8.630107 5 C s
130 -7.758237 5 C s 101 7.376212 4 C s
227 -6.365530 9 O s 155 -6.234567 6 C s
Vector 139 Occ=0.000000D+00 E= 6.755544D-01
MO Center= 2.1D-01, 9.2D-01, 1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.283154 4 C s 198 17.133436 8 C s
43 -14.346035 2 N s 130 -10.385325 5 C s
281 -7.931753 11 C s 287 6.989521 11 C py
155 -5.930468 6 C s 314 5.658562 12 N s
14 5.050370 1 O s 256 -4.895383 10 C s
Vector 140 Occ=0.000000D+00 E= 6.954478D-01
MO Center= 3.1D-01, 3.2D-01, 5.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.766186 8 C s 252 -10.152812 10 C s
281 9.531209 11 C s 161 -9.292007 6 C py
126 -8.887411 5 C s 198 -8.508619 8 C s
130 6.649570 5 C s 131 6.575604 5 C px
101 6.130497 4 C s 97 -5.717207 4 C s
Vector 141 Occ=0.000000D+00 E= 7.110239D-01
MO Center= 3.2D-02, 6.5D-01, -7.5D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.881471 6 C s 101 16.305288 4 C s
194 10.832009 8 C s 131 8.366101 5 C px
97 -8.231077 4 C s 126 8.112947 5 C s
130 7.163682 5 C s 160 6.935300 6 C px
161 -6.792390 6 C py 133 6.724145 5 C pz
Vector 142 Occ=0.000000D+00 E= 7.150627D-01
MO Center= 1.1D-01, -5.3D-02, 4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.777734 5 C s 97 -11.727956 4 C s
252 -11.542784 10 C s 101 -9.015452 4 C s
155 -9.057276 6 C s 161 7.979613 6 C py
281 7.713669 11 C s 194 7.371614 8 C s
256 6.832675 10 C s 131 -6.281033 5 C px
Vector 143 Occ=0.000000D+00 E= 7.280192D-01
MO Center= 3.3D-01, 2.0D-01, 2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.106145 10 C s 256 14.432769 10 C s
281 -11.025668 11 C s 314 -10.383101 12 N s
198 -10.164779 8 C s 159 -9.660908 6 C s
257 7.050066 10 C px 155 -6.504115 6 C s
259 6.482405 10 C pz 200 6.269817 8 C py
Vector 144 Occ=0.000000D+00 E= 7.462878D-01
MO Center= -3.3D-01, -6.6D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.421323 10 C s 198 -12.105579 8 C s
97 10.977455 4 C s 310 9.984913 12 N s
159 -9.323951 6 C s 257 8.970468 10 C px
281 -8.642080 11 C s 259 7.969477 10 C pz
314 -7.242159 12 N s 130 6.920678 5 C s
Vector 145 Occ=0.000000D+00 E= 7.515683D-01
MO Center= 1.8D-01, 8.1D-01, 1.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.385546 6 C s 39 -9.432015 2 N s
101 -8.091237 4 C s 198 7.421379 8 C s
155 -7.328280 6 C s 126 7.031321 5 C s
281 6.349469 11 C s 130 -5.916887 5 C s
310 -5.861999 12 N s 161 5.245282 6 C py
Vector 146 Occ=0.000000D+00 E= 7.762326D-01
MO Center= 2.2D-01, 1.7D-01, 4.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.073129 8 C s 39 -4.972228 2 N s
314 4.895969 12 N s 227 -4.768259 9 O s
126 4.413774 5 C s 310 -4.161068 12 N s
155 -3.769779 6 C s 128 -3.099339 5 C py
43 2.915434 2 N s 104 2.344082 4 C pz
Vector 147 Occ=0.000000D+00 E= 7.783969D-01
MO Center= -5.8D-02, 2.8D-01, 2.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 25.175938 11 C s 97 -14.560688 4 C s
252 -10.303634 10 C s 155 -8.625918 6 C s
257 7.994292 10 C px 256 7.223850 10 C s
99 6.962391 4 C py 159 -6.442483 6 C s
43 5.593087 2 N s 200 5.038034 8 C py
Vector 148 Occ=0.000000D+00 E= 7.971470D-01
MO Center= -1.3D-01, 9.8D-02, 1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 13.746449 10 C s 283 12.056352 11 C py
99 9.899403 4 C py 97 -7.602887 4 C s
198 7.200497 8 C s 253 -5.561360 10 C px
126 -5.437198 5 C s 282 -5.007411 11 C px
257 -4.564630 10 C px 255 -4.480726 10 C pz
Vector 149 Occ=0.000000D+00 E= 8.061877D-01
MO Center= 7.7D-01, -2.5D-02, 4.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.320627 6 C s 198 11.187276 8 C s
283 10.043083 11 C py 97 -9.870523 4 C s
253 -9.798652 10 C px 130 -9.320514 5 C s
101 -8.523264 4 C s 161 6.982943 6 C py
195 -6.842477 8 C px 197 -6.556785 8 C pz
Vector 150 Occ=0.000000D+00 E= 8.373272D-01
MO Center= -7.3D-01, 1.9D+00, -1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.218053 6 C s 101 -7.869754 4 C s
198 -7.143715 8 C s 102 -6.674647 4 C px
130 4.495198 5 C s 44 4.330649 2 N px
43 3.563503 2 N s 161 -3.366898 6 C py
97 -2.828005 4 C s 283 2.750750 11 C py
Vector 151 Occ=0.000000D+00 E= 8.447342D-01
MO Center= 4.4D-01, -5.5D-01, 3.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.649637 4 C s 198 11.293426 8 C s
256 -8.885569 10 C s 103 7.531396 4 C py
159 -7.309644 6 C s 257 -7.315454 10 C px
314 6.928147 12 N s 131 6.464030 5 C px
133 6.276569 5 C pz 227 -5.799997 9 O s
Vector 152 Occ=0.000000D+00 E= 8.498658D-01
MO Center= -3.2D-02, -1.4D+00, 3.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.082134 6 C s 252 -6.513823 10 C s
198 -5.778279 8 C s 101 -4.896333 4 C s
130 4.689156 5 C s 254 -4.700204 10 C py
281 4.691896 11 C s 287 -4.063599 11 C py
257 -3.898610 10 C px 258 3.810107 10 C py
Vector 153 Occ=0.000000D+00 E= 8.801384D-01
MO Center= -1.9D-01, -6.8D-01, 2.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.033796 4 C s 252 -6.583344 10 C s
310 6.489196 12 N s 39 -6.159293 2 N s
314 -6.062453 12 N s 159 5.324648 6 C s
254 4.463674 10 C py 312 4.406460 12 N py
281 -4.065048 11 C s 101 -3.639537 4 C s
Vector 154 Occ=0.000000D+00 E= 8.841804D-01
MO Center= -5.6D-01, 1.3D+00, -7.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.121672 6 C s 43 14.265329 2 N s
101 -11.011415 4 C s 97 10.558462 4 C s
314 7.526545 12 N s 256 -7.257305 10 C s
14 -5.766428 1 O s 281 -5.652193 11 C s
39 -4.413412 2 N s 126 -4.182995 5 C s
Vector 155 Occ=0.000000D+00 E= 8.932443D-01
MO Center= 3.7D-01, 1.3D-01, 1.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.186290 11 C s 126 9.630297 5 C s
97 -9.336804 4 C s 159 -8.187981 6 C s
314 -8.207347 12 N s 155 -7.674069 6 C s
194 7.522701 8 C s 101 6.982372 4 C s
128 -4.455964 5 C py 160 4.281275 6 C px
Vector 156 Occ=0.000000D+00 E= 9.053491D-01
MO Center= 2.4D-01, -2.7D-01, 3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.229158 12 N s 159 6.546224 6 C s
155 -4.962732 6 C s 126 4.631345 5 C s
256 -4.610339 10 C s 196 4.425455 8 C py
372 -4.011967 14 O s 39 -3.974657 2 N s
223 3.844823 9 O s 101 -3.300169 4 C s
Vector 157 Occ=0.000000D+00 E= 9.389254D-01
MO Center= 1.9D-01, 7.0D-01, 3.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.576640 4 C s 39 -7.918269 2 N s
252 -6.535771 10 C s 283 -6.111602 11 C py
310 5.273778 12 N s 281 -4.906855 11 C s
43 -4.523555 2 N s 100 -4.097120 4 C pz
101 -3.517396 4 C s 68 2.794576 3 O s
Vector 158 Occ=0.000000D+00 E= 9.582790D-01
MO Center= 5.4D-01, -1.9D-01, 6.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -18.949529 6 C s 126 17.399316 5 C s
252 -16.880166 10 C s 281 15.370266 11 C s
194 10.036769 8 C s 97 -9.862820 4 C s
128 -7.786223 5 C py 156 7.462413 6 C px
195 -6.130393 8 C px 254 -5.690693 10 C py
Vector 159 Occ=0.000000D+00 E= 9.739252D-01
MO Center= 3.9D-01, 8.4D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.854115 10 C s 155 7.056914 6 C s
126 -5.868359 5 C s 283 4.179482 11 C py
196 -3.985978 8 C py 194 -3.674122 8 C s
72 -3.260467 3 O s 253 -3.025741 10 C px
158 -2.997401 6 C pz 310 -2.842000 12 N s
Vector 160 Occ=0.000000D+00 E= 9.798081D-01
MO Center= 2.3D-01, -2.3D-01, 2.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -16.066134 11 C s 155 14.818438 6 C s
126 -12.052901 5 C s 252 10.687204 10 C s
39 9.143240 2 N s 159 9.012848 6 C s
254 8.578625 10 C py 194 -7.873888 8 C s
128 7.042184 5 C py 100 6.825996 4 C pz
Vector 161 Occ=0.000000D+00 E= 9.932176D-01
MO Center= 1.0D-01, 7.2D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.576712 6 C s 198 4.191943 8 C s
252 -3.960368 10 C s 256 -3.941616 10 C s
97 3.796244 4 C s 253 -3.595379 10 C px
343 -3.243797 13 O s 310 3.226947 12 N s
195 -3.205631 8 C px 259 -3.137086 10 C pz
Vector 162 Occ=0.000000D+00 E= 1.034753D+00
MO Center= 5.4D-03, 7.2D-01, -5.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.804992 4 C pz 68 3.318111 3 O s
99 -3.026265 4 C py 41 -2.903242 2 N py
43 2.911939 2 N s 252 -2.903093 10 C s
281 -2.894590 11 C s 10 2.709183 1 O s
42 2.458218 2 N pz 314 2.408218 12 N s
Vector 163 Occ=0.000000D+00 E= 1.045308D+00
MO Center= 1.5D-02, -1.7D+00, 6.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.418838 12 N s 343 -5.235106 13 O s
281 4.847779 11 C s 126 4.632112 5 C s
254 -2.922116 10 C py 372 -2.916977 14 O s
155 -2.745440 6 C s 312 -2.579132 12 N py
198 2.561014 8 C s 342 2.505586 13 O pz
Vector 164 Occ=0.000000D+00 E= 1.054073D+00
MO Center= 3.1D-01, 1.5D-01, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.921447 5 C s 252 -4.748826 10 C s
155 -4.342471 6 C s 198 -3.924013 8 C s
227 3.359788 9 O s 195 -3.250164 8 C px
100 -3.216767 4 C pz 43 -2.750633 2 N s
223 2.709233 9 O s 156 2.599353 6 C px
Vector 165 Occ=0.000000D+00 E= 1.060607D+00
MO Center= -6.3D-01, 4.8D-01, -7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.974234 6 C s 256 -6.463121 10 C s
281 6.359718 11 C s 257 -5.141938 10 C px
200 -4.699804 8 C py 198 3.942059 8 C s
252 -3.647224 10 C s 254 -3.464685 10 C py
101 -3.202463 4 C s 199 -3.161545 8 C px
Vector 166 Occ=0.000000D+00 E= 1.071015D+00
MO Center= -4.1D-01, 7.1D-01, -5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.102011 10 C s 198 5.167226 8 C s
194 5.061272 8 C s 97 -4.568560 4 C s
159 -4.522625 6 C s 283 4.408794 11 C py
253 -4.332098 10 C px 130 -3.693614 5 C s
101 3.140682 4 C s 200 2.872973 8 C py
Vector 167 Occ=0.000000D+00 E= 1.077002D+00
MO Center= -1.9D-01, -2.6D-01, 6.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.629276 4 C s 159 -11.004386 6 C s
281 -10.316246 11 C s 252 9.334703 10 C s
133 8.376774 5 C pz 131 7.991257 5 C px
161 -7.957151 6 C py 103 7.702502 4 C py
256 -7.569900 10 C s 314 6.843497 12 N s
Vector 168 Occ=0.000000D+00 E= 1.081667D+00
MO Center= -2.9D-01, 4.0D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.700737 2 N s 159 9.480014 6 C s
72 -8.513619 3 O s 101 -8.156165 4 C s
97 6.409300 4 C s 39 5.720259 2 N s
99 -4.987004 4 C py 343 -4.397191 13 O s
155 4.193949 6 C s 314 4.098129 12 N s
Vector 169 Occ=0.000000D+00 E= 1.084375D+00
MO Center= 3.2D-01, 1.5D-01, 2.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.192088 4 C s 39 7.145321 2 N s
281 -6.134063 11 C s 159 5.885719 6 C s
131 -4.676631 5 C px 99 -4.498927 4 C py
103 -4.376054 4 C py 72 -4.165205 3 O s
194 4.130257 8 C s 97 3.583668 4 C s
Vector 170 Occ=0.000000D+00 E= 1.092588D+00
MO Center= 1.3D-01, 2.9D-01, -6.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.976964 4 C s 281 -7.690605 11 C s
126 -7.071394 5 C s 159 -6.709742 6 C s
101 6.253208 4 C s 43 -5.198183 2 N s
155 4.066804 6 C s 72 3.946283 3 O s
128 3.817909 5 C py 99 -3.750692 4 C py
Vector 171 Occ=0.000000D+00 E= 1.098751D+00
MO Center= 4.8D-01, -3.9D-01, 2.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.184577 10 C s 97 5.307958 4 C s
257 5.319227 10 C px 199 5.037329 8 C px
161 4.827561 6 C py 259 4.546869 10 C pz
281 -4.408762 11 C s 198 -4.125506 8 C s
99 -3.473803 4 C py 200 3.269484 8 C py
Vector 172 Occ=0.000000D+00 E= 1.109658D+00
MO Center= 5.6D-01, -4.6D-01, 8.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.084528 8 C s 43 8.543192 2 N s
14 -6.957270 1 O s 200 6.057448 8 C py
101 -5.177139 4 C s 372 5.194870 14 O s
198 5.107108 8 C s 103 -4.703016 4 C py
252 4.720871 10 C s 130 -4.455160 5 C s
Vector 173 Occ=0.000000D+00 E= 1.118542D+00
MO Center= -8.2D-01, 1.3D+00, -1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.019127 6 C s 101 -10.096207 4 C s
131 -5.783833 5 C px 252 5.517203 10 C s
126 -4.976205 5 C s 104 -4.843230 4 C pz
281 4.413543 11 C s 133 -3.928223 5 C pz
194 -3.905203 8 C s 103 -3.734826 4 C py
Vector 174 Occ=0.000000D+00 E= 1.121361D+00
MO Center= -1.4D-02, -2.2D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.813093 4 C s 159 10.095463 6 C s
194 -9.423675 8 C s 198 9.043610 8 C s
101 -5.915276 4 C s 252 5.894399 10 C s
126 -5.673107 5 C s 130 -5.151123 5 C s
256 -4.372641 10 C s 314 4.344560 12 N s
Vector 175 Occ=0.000000D+00 E= 1.132871D+00
MO Center= -1.9D-01, 3.2D-01, -4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.373131 12 N s 126 -5.625319 5 C s
43 -5.535183 2 N s 155 5.059668 6 C s
101 5.004207 4 C s 372 -4.889211 14 O s
159 -4.717633 6 C s 14 4.311535 1 O s
161 -4.256464 6 C py 343 -4.226898 13 O s
Vector 176 Occ=0.000000D+00 E= 1.145671D+00
MO Center= 1.3D-01, -5.9D-02, -5.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.877719 8 C s 14 -9.140227 1 O s
343 -7.594789 13 O s 194 7.328349 8 C s
281 7.150305 11 C s 101 6.900488 4 C s
256 -6.897879 10 C s 130 -6.005046 5 C s
97 -5.253642 4 C s 372 5.187375 14 O s
Vector 177 Occ=0.000000D+00 E= 1.151431D+00
MO Center= 1.2D-01, -8.0D-01, 6.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.132765 10 C s 126 -8.299304 5 C s
72 -5.725750 3 O s 194 -4.757330 8 C s
128 3.858592 5 C py 14 3.600351 1 O s
101 3.304023 4 C s 45 3.160084 2 N py
254 2.973005 10 C py 159 -2.877477 6 C s
Vector 178 Occ=0.000000D+00 E= 1.159216D+00
MO Center= -3.2D-01, -3.7D-01, 5.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.209657 8 C s 130 -9.937338 5 C s
281 -9.894250 11 C s 372 8.616979 14 O s
343 -7.920237 13 O s 14 7.776949 1 O s
126 6.816799 5 C s 161 6.050095 6 C py
315 5.523702 12 N px 317 5.145464 12 N pz
Vector 179 Occ=0.000000D+00 E= 1.163821D+00
MO Center= -3.3D-01, 5.3D-01, -4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.797037 6 C s 126 -9.010672 5 C s
43 -8.650032 2 N s 198 -8.581369 8 C s
130 6.255580 5 C s 72 5.761197 3 O s
372 5.691219 14 O s 281 5.466748 11 C s
101 -5.421131 4 C s 97 5.034608 4 C s
Vector 180 Occ=0.000000D+00 E= 1.174720D+00
MO Center= -6.6D-02, -1.0D+00, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.370823 4 C s 159 -15.369162 6 C s
314 -12.373256 12 N s 198 11.625415 8 C s
252 -7.426694 10 C s 343 6.951409 13 O s
43 -6.033806 2 N s 130 -5.843662 5 C s
133 5.804109 5 C pz 281 5.238162 11 C s
Vector 181 Occ=0.000000D+00 E= 1.178397D+00
MO Center= -1.9D-01, 1.2D+00, -3.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.685482 2 N s 159 10.285984 6 C s
72 -9.478557 3 O s 101 -8.151065 4 C s
97 7.428740 4 C s 103 -7.277890 4 C py
194 -7.270958 8 C s 126 -7.083639 5 C s
130 -7.089254 5 C s 45 6.522942 2 N py
Vector 182 Occ=0.000000D+00 E= 1.189503D+00
MO Center= 4.7D-01, -8.4D-01, 4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -7.993731 10 C s 159 7.655089 6 C s
257 -7.504968 10 C px 126 -5.517904 5 C s
198 5.168379 8 C s 201 -4.935330 8 C pz
200 -4.673140 8 C py 14 -4.563559 1 O s
281 -3.906527 11 C s 45 -3.587409 2 N py
Vector 183 Occ=0.000000D+00 E= 1.203052D+00
MO Center= 9.3D-01, -4.4D-01, 6.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.765513 6 C s 256 -11.643594 10 C s
200 -8.451293 8 C py 257 -7.573033 10 C px
101 -6.455625 4 C s 155 -6.276275 6 C s
72 -5.755581 3 O s 201 -5.357327 8 C pz
314 -4.695085 12 N s 199 -4.565450 8 C px
Vector 184 Occ=0.000000D+00 E= 1.207191D+00
MO Center= 4.3D-01, -5.4D-01, 3.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.605708 10 C s 314 -12.684432 12 N s
252 -11.712194 10 C s 200 10.641035 8 C py
194 9.432554 8 C s 257 9.389213 10 C px
161 8.023050 6 C py 259 7.730740 10 C pz
155 -6.902125 6 C s 101 -6.700205 4 C s
Vector 185 Occ=0.000000D+00 E= 1.209579D+00
MO Center= 2.5D-01, -1.5D-01, 3.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.853710 11 C s 194 9.593455 8 C s
126 -7.479859 5 C s 99 6.900748 4 C py
97 -6.593464 4 C s 223 -6.353379 9 O s
198 -6.060317 8 C s 368 5.659207 14 O s
283 5.065671 11 C py 314 4.578257 12 N s
Vector 186 Occ=0.000000D+00 E= 1.216025D+00
MO Center= 1.4D-01, 7.1D-01, 1.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.700466 4 C s 194 -9.591551 8 C s
155 8.583444 6 C s 159 -6.678060 6 C s
256 6.647839 10 C s 257 5.624310 10 C px
200 5.448448 8 C py 161 4.819201 6 C py
14 4.503678 1 O s 126 -4.250668 5 C s
Vector 187 Occ=0.000000D+00 E= 1.229868D+00
MO Center= 2.0D-02, 8.0D-01, 8.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.137209 6 C s 198 8.134769 8 C s
97 7.457631 4 C s 256 -6.634858 10 C s
281 -6.448202 11 C s 126 5.855639 5 C s
257 -4.571136 10 C px 283 -4.152601 11 C py
130 -4.032783 5 C s 72 -3.696765 3 O s
Vector 188 Occ=0.000000D+00 E= 1.236617D+00
MO Center= 1.9D-01, -1.1D-01, 3.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.791892 1 O s 198 -7.238563 8 C s
45 6.754727 2 N py 72 -6.305518 3 O s
195 5.040557 8 C px 223 -4.847495 9 O s
155 4.475750 6 C s 43 -4.286161 2 N s
256 4.235961 10 C s 285 4.029535 11 C s
Vector 189 Occ=0.000000D+00 E= 1.247560D+00
MO Center= -2.2D-01, -7.5D-02, -3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.508221 8 C s 159 -12.970242 6 C s
283 10.523132 11 C py 72 10.325766 3 O s
252 9.882697 10 C s 314 -9.560085 12 N s
194 -9.247710 8 C s 130 -8.867694 5 C s
161 8.737945 6 C py 14 -8.387347 1 O s
Vector 190 Occ=0.000000D+00 E= 1.260165D+00
MO Center= 1.1D-01, 5.9D-01, 6.5D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.384652 5 C s 155 -16.345498 6 C s
281 14.415711 11 C s 43 -14.155619 2 N s
252 -7.669370 10 C s 128 -5.990413 5 C py
198 6.014653 8 C s 72 5.588812 3 O s
14 5.284591 1 O s 103 4.840968 4 C py
Vector 191 Occ=0.000000D+00 E= 1.271313D+00
MO Center= 3.1D-02, 2.4D-01, 2.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.352450 5 C s 343 -8.275282 13 O s
194 7.102772 8 C s 155 -7.044776 6 C s
198 6.631525 8 C s 372 6.559449 14 O s
252 -5.180322 10 C s 317 4.992003 12 N pz
130 -4.528744 5 C s 14 -4.426155 1 O s
Vector 192 Occ=0.000000D+00 E= 1.283150D+00
MO Center= -7.8D-01, -7.3D-01, -5.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.047374 14 O s 343 -12.409600 13 O s
317 10.134260 12 N pz 10 -9.777328 1 O s
315 9.427293 12 N px 14 8.798686 1 O s
159 8.806981 6 C s 368 -8.326327 14 O s
259 -7.920841 10 C pz 256 -7.659100 10 C s
Vector 193 Occ=0.000000D+00 E= 1.293611D+00
MO Center= -1.3D-02, 1.4D+00, -2.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.380922 10 C s 72 -12.609815 3 O s
68 9.395095 3 O s 45 8.062773 2 N py
97 6.713201 4 C s 103 -6.607052 4 C py
101 -6.476585 4 C s 223 -6.391854 9 O s
43 6.284792 2 N s 343 5.789762 13 O s
Vector 194 Occ=0.000000D+00 E= 1.297062D+00
MO Center= -1.5D-01, -9.0D-01, 2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.786218 12 N s 343 -9.467261 13 O s
252 -8.893273 10 C s 256 -7.819502 10 C s
43 7.443321 2 N s 159 6.729276 6 C s
339 6.301491 13 O s 259 -5.899834 10 C pz
281 5.639379 11 C s 14 -5.361176 1 O s
Vector 195 Occ=0.000000D+00 E= 1.312566D+00
MO Center= 1.5D-01, -1.1D-01, 6.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 19.340025 11 C s 252 -15.159165 10 C s
97 -14.667837 4 C s 155 -11.661428 6 C s
72 -10.371760 3 O s 195 -9.805894 8 C px
126 8.785675 5 C s 223 8.539137 9 O s
314 7.951591 12 N s 343 -7.603441 13 O s
Vector 196 Occ=0.000000D+00 E= 1.324085D+00
MO Center= 1.2D-01, 6.0D-01, 2.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.763565 6 C s 155 10.023292 6 C s
101 8.500698 4 C s 314 -8.342455 12 N s
43 -7.793888 2 N s 72 6.979096 3 O s
97 6.783894 4 C s 194 -6.291329 8 C s
195 5.352964 8 C px 281 5.212820 11 C s
Vector 197 Occ=0.000000D+00 E= 1.333380D+00
MO Center= -9.0D-02, -5.5D-01, 1.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.778246 8 C s 126 13.723633 5 C s
97 -12.817741 4 C s 130 -12.540102 5 C s
43 10.536515 2 N s 252 10.555923 10 C s
372 10.456662 14 O s 159 8.409301 6 C s
256 -8.316530 10 C s 343 -8.147759 13 O s
Vector 198 Occ=0.000000D+00 E= 1.338736D+00
MO Center= 4.5D-01, 6.7D-01, 4.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.254618 5 C s 281 -7.762666 11 C s
194 7.489207 8 C s 223 -4.883810 9 O s
72 4.126942 3 O s 43 -3.954057 2 N s
198 -3.615052 8 C s 196 -3.399494 8 C py
68 -3.328210 3 O s 160 3.228416 6 C px
Vector 199 Occ=0.000000D+00 E= 1.341741D+00
MO Center= 9.8D-02, 2.8D-01, 1.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.288939 13 O s 256 11.709775 10 C s
372 -10.060182 14 O s 72 -9.616998 3 O s
101 -9.664165 4 C s 257 9.618751 10 C px
103 -9.552001 4 C py 259 9.456363 10 C pz
315 -8.816000 12 N px 161 8.381387 6 C py
Vector 200 Occ=0.000000D+00 E= 1.366796D+00
MO Center= 1.7D-02, 2.4D-01, 1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 21.128964 4 C s 281 -21.201025 11 C s
314 9.554281 12 N s 99 -9.231816 4 C py
283 -7.643114 11 C py 343 -6.470522 13 O s
155 -5.960281 6 C s 198 5.525822 8 C s
339 5.425555 13 O s 252 5.051122 10 C s
Vector 201 Occ=0.000000D+00 E= 1.376568D+00
MO Center= 1.2D-01, 3.6D-01, 8.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.997071 6 C s 97 -7.508046 4 C s
159 -7.077981 6 C s 101 6.925729 4 C s
100 -6.074683 4 C pz 127 -5.564604 5 C px
99 -4.836626 4 C py 129 -4.545673 5 C pz
98 -4.302219 4 C px 194 -4.091845 8 C s
Vector 202 Occ=0.000000D+00 E= 1.383422D+00
MO Center= 5.2D-01, -4.0D-01, 3.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.474459 6 C s 97 11.942390 4 C s
126 -10.506622 5 C s 196 -6.769100 8 C py
43 -5.148657 2 N s 72 4.865269 3 O s
128 4.242116 5 C py 157 -3.874489 6 C py
158 -3.472339 6 C pz 68 -3.402146 3 O s
Vector 203 Occ=0.000000D+00 E= 1.403584D+00
MO Center= 1.5D-01, 5.0D-01, 1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.200217 4 C s 281 -9.523566 11 C s
159 9.379024 6 C s 253 -6.455690 10 C px
314 6.258231 12 N s 157 -6.134742 6 C py
283 6.040671 11 C py 196 -5.765733 8 C py
43 -5.607853 2 N s 256 -5.473346 10 C s
Vector 204 Occ=0.000000D+00 E= 1.421402D+00
MO Center= 6.3D-01, 2.5D-01, 4.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.825067 6 C s 194 -11.543407 8 C s
281 8.608109 11 C s 196 -8.129658 8 C py
126 -6.742845 5 C s 43 6.677355 2 N s
198 6.200577 8 C s 223 -5.584707 9 O s
157 -5.088679 6 C py 256 -5.066806 10 C s
Vector 205 Occ=0.000000D+00 E= 1.448976D+00
MO Center= 3.3D-01, -5.6D-02, 3.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 24.293152 10 C s 281 -18.723403 11 C s
194 -12.875492 8 C s 97 10.754722 4 C s
126 -7.967018 5 C s 159 6.718654 6 C s
155 5.291912 6 C s 310 -4.850762 12 N s
132 4.224101 5 C py 248 -3.971164 10 C s
Vector 206 Occ=0.000000D+00 E= 1.463614D+00
MO Center= 1.6D-01, 5.8D-01, 1.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.781283 4 C s 155 11.973604 6 C s
281 -10.303006 11 C s 126 -7.111609 5 C s
252 7.130005 10 C s 159 -6.494068 6 C s
314 -5.874791 12 N s 101 5.637809 4 C s
194 -5.139881 8 C s 310 4.231932 12 N s
Vector 207 Occ=0.000000D+00 E= 1.475612D+00
MO Center= -4.3D-01, 5.2D-01, -5.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.273451 6 C s 101 -8.324413 4 C s
97 7.362453 4 C s 39 -5.461636 2 N s
314 -5.213943 12 N s 103 -4.983132 4 C py
343 4.872235 13 O s 281 -4.560386 11 C s
155 -4.493122 6 C s 194 -4.091025 8 C s
Vector 208 Occ=0.000000D+00 E= 1.492530D+00
MO Center= 1.4D-01, 6.9D-01, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -17.894237 11 C s 97 16.832094 4 C s
155 14.111381 6 C s 252 14.128352 10 C s
126 -12.585682 5 C s 194 -10.892117 8 C s
43 -6.906620 2 N s 99 -6.307566 4 C py
195 5.733973 8 C px 223 -5.664712 9 O s
Vector 209 Occ=0.000000D+00 E= 1.498195D+00
MO Center= 1.3D-02, 6.7D-01, 2.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 6.111217 11 C py 99 5.448476 4 C py
126 -5.470300 5 C s 252 5.305400 10 C s
97 -4.948088 4 C s 161 4.315294 6 C py
155 4.201440 6 C s 253 -4.099868 10 C px
310 -4.007999 12 N s 132 -3.900024 5 C py
Vector 210 Occ=0.000000D+00 E= 1.511130D+00
MO Center= -5.6D-01, 5.7D-01, -6.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 15.101596 11 C s 97 -7.390446 4 C s
252 -7.177019 10 C s 99 3.581116 4 C py
43 3.065325 2 N s 198 2.930537 8 C s
100 2.712450 4 C pz 39 2.693953 2 N s
254 -2.645258 10 C py 130 -2.627485 5 C s
Vector 211 Occ=0.000000D+00 E= 1.526264D+00
MO Center= -2.7D-03, -7.4D-02, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.393059 5 C s 155 -7.726226 6 C s
97 -6.854422 4 C s 223 6.161066 9 O s
198 5.982408 8 C s 130 -4.006537 5 C s
195 -3.979227 8 C px 43 3.504353 2 N s
132 3.375620 5 C py 103 -3.168656 4 C py
Vector 212 Occ=0.000000D+00 E= 1.546751D+00
MO Center= -3.0D-01, -9.1D-01, 2.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.275863 4 C s 283 -8.954738 11 C py
159 -8.530286 6 C s 155 7.088928 6 C s
99 -6.227105 4 C py 198 -5.583757 8 C s
39 -5.320350 2 N s 100 -5.040036 4 C pz
253 4.816377 10 C px 194 -4.774480 8 C s
Vector 213 Occ=0.000000D+00 E= 1.578226D+00
MO Center= 5.1D-01, 7.5D-01, 7.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.752424 5 C s 198 6.547700 8 C s
314 -4.084932 12 N s 281 3.544777 11 C s
101 3.511610 4 C s 194 3.426159 8 C s
132 2.991320 5 C py 257 -2.922372 10 C px
390 -2.874570 15 H s 160 2.751455 6 C px
Vector 214 Occ=0.000000D+00 E= 1.595778D+00
MO Center= 4.8D-01, -1.3D-01, 4.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.318598 6 C s 194 -10.573243 8 C s
126 -9.341113 5 C s 196 -4.568648 8 C py
39 4.367713 2 N s 157 -4.130610 6 C py
254 3.861114 10 C py 281 -3.021852 11 C s
100 2.980413 4 C pz 101 -2.857409 4 C s
Vector 215 Occ=0.000000D+00 E= 1.619335D+00
MO Center= 1.3D-01, 8.3D-01, 4.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.607952 6 C s 281 -6.435267 11 C s
252 6.139984 10 C s 256 -3.870939 10 C s
101 -3.795912 4 C s 254 3.620088 10 C py
194 -3.538798 8 C s 223 -3.309449 9 O s
310 3.175121 12 N s 257 -3.151012 10 C px
Vector 216 Occ=0.000000D+00 E= 1.667935D+00
MO Center= -5.1D-01, 7.1D-01, -5.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.082553 2 N s 198 -3.416813 8 C s
194 3.254809 8 C s 159 2.879842 6 C s
254 -2.661127 10 C py 130 2.560655 5 C s
41 -2.436147 2 N py 310 -2.258812 12 N s
252 -2.213434 10 C s 103 -2.078866 4 C py
Vector 217 Occ=0.000000D+00 E= 1.677299D+00
MO Center= 1.1D+00, -4.2D-01, 7.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.245901 6 C s 200 -4.035254 8 C py
256 -3.797445 10 C s 257 -3.340107 10 C px
281 -3.199173 11 C s 253 3.132456 10 C px
314 -2.956106 12 N s 170 -2.689001 6 C dxy
198 -2.668429 8 C s 39 2.625111 2 N s
Vector 218 Occ=0.000000D+00 E= 1.695629D+00
MO Center= 3.2D-01, -7.2D-01, 2.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.249768 11 C s 310 -9.759861 12 N s
155 -8.738992 6 C s 126 8.564314 5 C s
39 -7.609024 2 N s 254 -7.372831 10 C py
194 7.284887 8 C s 312 -5.316242 12 N py
252 -4.071532 10 C s 100 -3.660682 4 C pz
Vector 219 Occ=0.000000D+00 E= 1.700060D+00
MO Center= 1.5D-01, 3.9D-01, -5.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -5.014803 11 C s 39 4.687660 2 N s
42 3.945176 2 N pz 155 3.882503 6 C s
99 -3.594875 4 C py 159 2.748476 6 C s
103 -2.580106 4 C py 101 -2.512071 4 C s
100 2.410431 4 C pz 131 -2.314820 5 C px
Vector 220 Occ=0.000000D+00 E= 1.728251D+00
MO Center= -1.1D-01, -8.2D-01, 1.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.316032 11 C py 99 6.211956 4 C py
97 -5.386468 4 C s 281 4.684964 11 C s
196 -3.939431 8 C py 310 -3.536087 12 N s
198 -3.500140 8 C s 253 -3.484630 10 C px
223 -2.910099 9 O s 159 2.573760 6 C s
Vector 221 Occ=0.000000D+00 E= 1.754846D+00
MO Center= 2.4D-01, -2.8D-01, 9.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.445931 6 C s 101 -4.320704 4 C s
41 -3.350010 2 N py 103 -3.320670 4 C py
100 3.233194 4 C pz 194 -2.913956 8 C s
310 2.896594 12 N s 126 -2.491255 5 C s
252 2.489331 10 C s 131 -2.117001 5 C px
Vector 222 Occ=0.000000D+00 E= 1.790897D+00
MO Center= 1.4D-01, -1.4D+00, 5.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -3.787327 14 O s 310 3.738876 12 N s
311 -3.623835 12 N px 313 -3.581416 12 N pz
339 3.172753 13 O s 252 3.099827 10 C s
39 2.644210 2 N s 281 -2.645058 11 C s
314 -2.479023 12 N s 43 -2.460909 2 N s
Vector 223 Occ=0.000000D+00 E= 1.805698D+00
MO Center= -5.7D-01, 8.8D-01, -5.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.209380 2 N pz 10 4.004674 1 O s
281 -3.992541 11 C s 99 -3.886761 4 C py
126 -3.758490 5 C s 155 3.481245 6 C s
41 2.825608 2 N py 68 -2.775652 3 O s
43 2.709928 2 N s 40 2.347158 2 N px
Vector 224 Occ=0.000000D+00 E= 1.820938D+00
MO Center= -5.6D-01, 4.5D-01, -7.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.232089 2 N py 252 4.052085 10 C s
68 -3.980372 3 O s 43 -3.135979 2 N s
42 2.767536 2 N pz 10 2.652433 1 O s
101 2.271102 4 C s 14 2.037356 1 O s
283 2.011914 11 C py 100 -1.860356 4 C pz
Vector 225 Occ=0.000000D+00 E= 1.838489D+00
MO Center= -2.1D-01, 1.1D+00, -2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.044092 12 N s 256 -5.514569 10 C s
126 -5.296178 5 C s 310 -4.770477 12 N s
97 -4.404937 4 C s 155 3.968210 6 C s
39 3.889314 2 N s 198 3.142829 8 C s
142 -2.909326 5 C dxz 100 2.762978 4 C pz
Vector 226 Occ=0.000000D+00 E= 1.846380D+00
MO Center= -2.3D-01, -3.2D-01, -8.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.974513 2 N s 43 -7.054286 2 N s
310 6.653423 12 N s 314 -6.526781 12 N s
159 -6.276838 6 C s 256 5.793816 10 C s
101 3.871431 4 C s 283 3.578868 11 C py
198 -3.271827 8 C s 259 3.061151 10 C pz
Vector 227 Occ=0.000000D+00 E= 1.876894D+00
MO Center= 9.9D-02, 1.6D-01, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.704441 2 N s 310 -4.496816 12 N s
159 -3.515015 6 C s 43 -3.282614 2 N s
155 -3.179003 6 C s 194 -2.875023 8 C s
101 2.836524 4 C s 172 -2.821874 6 C dyy
339 2.806321 13 O s 142 2.563741 5 C dxz
Vector 228 Occ=0.000000D+00 E= 1.885778D+00
MO Center= -5.6D-01, 5.8D-02, -3.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.854039 12 N s 99 -6.416612 4 C py
283 -6.113697 11 C py 97 6.051601 4 C s
281 -5.538580 11 C s 314 -5.002144 12 N s
155 4.542316 6 C s 159 -3.983326 6 C s
256 3.841664 10 C s 39 2.398657 2 N s
Vector 229 Occ=0.000000D+00 E= 1.896230D+00
MO Center= 9.7D-02, -4.3D-01, 4.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -5.626039 11 C py 97 5.238853 4 C s
310 -3.847731 12 N s 252 -3.744309 10 C s
39 -3.512254 2 N s 99 -3.265430 4 C py
198 3.180878 8 C s 130 -2.620003 5 C s
253 2.269227 10 C px 372 2.190382 14 O s
Vector 230 Occ=0.000000D+00 E= 1.911597D+00
MO Center= 1.1D-01, -8.4D-03, -3.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.761994 2 N s 310 -6.149707 12 N s
256 -5.156125 10 C s 314 5.021067 12 N s
257 -3.621193 10 C px 161 -3.551300 6 C py
200 -3.225032 8 C py 43 -2.851753 2 N s
223 2.640712 9 O s 287 2.611593 11 C py
Vector 231 Occ=0.000000D+00 E= 1.939031D+00
MO Center= -2.0D-01, 8.6D-01, -2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.993791 2 N s 314 -4.808925 12 N s
97 -4.543085 4 C s 115 -3.602515 4 C dyz
252 3.458287 10 C s 310 3.149837 12 N s
389 3.145949 15 H s 112 -2.966548 4 C dxy
144 -2.977604 5 C dyz 159 -2.883939 6 C s
Vector 232 Occ=0.000000D+00 E= 1.957273D+00
MO Center= -4.9D-02, 1.1D-01, 3.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.908404 4 C s 283 -7.767910 11 C py
99 -5.827775 4 C py 281 -4.400697 11 C s
253 4.019539 10 C px 143 3.305924 5 C dyy
43 -3.188920 2 N s 155 2.952904 6 C s
389 -2.911941 15 H s 122 2.665242 5 C s
Vector 233 Occ=0.000000D+00 E= 2.075096D+00
MO Center= 4.9D-01, -1.2D+00, 6.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.709676 12 N s 198 -3.763679 8 C s
298 3.510599 11 C dyy 194 -2.838461 8 C s
253 2.589466 10 C px 248 -2.503339 10 C s
130 2.484816 5 C s 266 -2.453921 10 C dxx
151 -2.432699 6 C s 223 -2.381557 9 O s
Vector 234 Occ=0.000000D+00 E= 2.089137D+00
MO Center= 6.5D-01, 2.0D-02, 2.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.611423 2 N s 122 3.762903 5 C s
298 3.567296 11 C dyy 143 3.457835 5 C dyy
151 -3.150366 6 C s 93 -3.032474 4 C s
169 -2.986441 6 C dxx 389 -2.768928 15 H s
176 2.590748 7 H s 212 2.396895 8 C dyz
Vector 235 Occ=0.000000D+00 E= 2.099367D+00
MO Center= -6.5D-01, 1.4D+00, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -6.498978 10 C s 281 6.389710 11 C s
126 5.970637 5 C s 97 -4.858710 4 C s
194 4.370041 8 C s 155 -3.898345 6 C s
310 -3.333621 12 N s 254 -2.968451 10 C py
198 2.936162 8 C s 176 -2.855693 7 H s
Vector 236 Occ=0.000000D+00 E= 2.123390D+00
MO Center= -3.2D-02, -1.5D+00, 3.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.644802 10 C s 281 -4.033196 11 C s
254 3.044821 10 C py 194 -2.937634 8 C s
126 -2.374743 5 C s 97 2.236345 4 C s
155 2.201918 6 C s 198 1.970775 8 C s
314 1.946354 12 N s 39 1.876910 2 N s
Vector 237 Occ=0.000000D+00 E= 2.216460D+00
MO Center= -3.6D-01, -1.4D-01, -1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.910267 10 C s 198 -6.983776 8 C s
257 5.090425 10 C px 143 4.822677 5 C dyy
389 -4.753841 15 H s 310 4.340564 12 N s
259 4.097238 10 C pz 176 3.384698 7 H s
130 3.337575 5 C s 200 3.319808 8 C py
Vector 238 Occ=0.000000D+00 E= 2.242801D+00
MO Center= -9.3D-02, 1.8D-01, -1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 6.332928 7 H s 143 6.104871 5 C dyy
389 -5.401491 15 H s 171 -5.183328 6 C dxz
151 -4.687105 6 C s 281 4.708383 11 C s
122 4.405060 5 C s 169 -4.226885 6 C dxx
310 -4.187036 12 N s 174 -3.352701 6 C dzz
Vector 239 Occ=0.000000D+00 E= 2.286463D+00
MO Center= -4.0D-01, 1.8D-01, -3.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.877408 7 H s 389 -3.615216 15 H s
155 3.558091 6 C s 314 -3.490156 12 N s
143 3.467687 5 C dyy 171 -3.221347 6 C dxz
126 -3.086437 5 C s 169 -2.632487 6 C dxx
151 -2.465232 6 C s 194 -2.319419 8 C s
Vector 240 Occ=0.000000D+00 E= 2.314159D+00
MO Center= -4.6D-01, -1.1D-01, -2.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.905690 2 N s 143 -2.387043 5 C dyy
122 -2.223571 5 C s 114 2.203500 4 C dyy
93 2.132286 4 C s 298 -2.125379 11 C dyy
151 2.057138 6 C s 296 2.043481 11 C dxy
248 2.027839 10 C s 389 2.001714 15 H s
Vector 241 Occ=0.000000D+00 E= 2.379944D+00
MO Center= 1.8D-01, -8.2D-01, 2.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 3.855265 11 C dyy 310 -3.749416 12 N s
195 -3.310765 8 C px 159 3.199902 6 C s
283 3.118013 11 C py 266 -3.086029 10 C dxx
99 3.004447 4 C py 281 2.937084 11 C s
97 -2.839012 4 C s 93 -2.560144 4 C s
Vector 242 Occ=0.000000D+00 E= 2.425335D+00
MO Center= 2.4D-01, -2.2D-01, 2.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.796417 6 C s 176 5.998988 7 H s
389 -5.343072 15 H s 170 -4.991599 6 C dxy
298 -4.814727 11 C dyy 126 -4.720150 5 C s
171 -4.618636 6 C dxz 209 -4.573718 8 C dxy
143 4.387261 5 C dyy 39 4.256209 2 N s
Vector 243 Occ=0.000000D+00 E= 2.496089D+00
MO Center= -3.1D-01, -1.1D+00, 1.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 5.853922 12 N s 314 -5.637649 12 N s
368 -4.997506 14 O s 339 -4.820964 13 O s
68 -3.913555 3 O s 223 -3.581324 9 O s
39 2.847458 2 N s 252 2.470881 10 C s
194 2.405723 8 C s 312 -2.250642 12 N py
Vector 244 Occ=0.000000D+00 E= 2.510470D+00
MO Center= -4.9D-01, 1.1D+00, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.118076 2 N s 68 -6.382623 3 O s
310 -4.790280 12 N s 10 -4.527069 1 O s
97 -3.714233 4 C s 101 -3.713690 4 C s
281 3.652424 11 C s 159 3.580185 6 C s
70 3.378555 3 O py 339 3.243458 13 O s
Vector 245 Occ=0.000000D+00 E= 2.520844D+00
MO Center= -1.2D-01, 1.0D+00, -3.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.299968 7 H s 39 3.204623 2 N s
143 2.815787 5 C dyy 389 -2.760451 15 H s
126 2.714114 5 C s 252 -2.675996 10 C s
10 -2.611335 1 O s 113 -2.594023 4 C dxz
171 -2.503069 6 C dxz 170 -2.471127 6 C dxy
Vector 246 Occ=0.000000D+00 E= 2.536892D+00
MO Center= 7.3D-01, -9.4D-01, 5.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.318526 6 C s 256 -5.286863 10 C s
368 -5.237158 14 O s 223 4.864788 9 O s
155 -4.556535 6 C s 209 4.141212 8 C dxy
257 -3.625296 10 C px 200 -3.369515 8 C py
170 3.152574 6 C dxy 389 3.077641 15 H s
Vector 247 Occ=0.000000D+00 E= 2.561091D+00
MO Center= 1.3D-01, -1.1D+00, 2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.171389 13 O s 223 -6.010910 9 O s
10 5.398083 1 O s 281 -5.192994 11 C s
313 -4.761171 12 N pz 97 4.206369 4 C s
155 4.181646 6 C s 195 4.116853 8 C px
368 -4.065356 14 O s 99 -3.845067 4 C py
Vector 248 Occ=0.000000D+00 E= 2.572684D+00
MO Center= -7.1D-01, 8.6D-01, -1.1D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.299009 1 O s 159 6.643712 6 C s
68 -5.933642 3 O s 41 5.740797 2 N py
101 -4.607168 4 C s 42 4.317345 2 N pz
339 -3.989953 13 O s 13 3.557929 1 O pz
99 -3.476122 4 C py 72 -3.201603 3 O s
Vector 249 Occ=0.000000D+00 E= 2.597192D+00
MO Center= 7.3D-01, -1.3D+00, 5.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.592462 9 O s 159 -6.575308 6 C s
368 -3.799342 14 O s 256 3.741337 10 C s
194 -3.475924 8 C s 101 3.447021 4 C s
190 -3.368615 8 C s 252 -3.221155 10 C s
200 3.138948 8 C py 225 2.916006 9 O py
Vector 250 Occ=0.000000D+00 E= 2.681569D+00
MO Center= -1.5D-01, -1.7D+00, 4.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.449122 12 N s 97 3.221198 4 C s
281 -3.158466 11 C s 343 -3.033306 13 O s
372 -2.683273 14 O s 256 -2.513743 10 C s
43 -2.469954 2 N s 326 2.456172 12 N dxz
368 2.289342 14 O s 99 -2.001372 4 C py
Vector 251 Occ=0.000000D+00 E= 2.690620D+00
MO Center= -7.9D-01, 1.9D+00, -1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.826893 2 N s 57 3.472789 2 N dyz
314 3.321321 12 N s 14 -3.154141 1 O s
72 -2.636805 3 O s 68 2.001566 3 O s
115 -1.878991 4 C dyz 54 1.848161 2 N dxy
343 -1.797854 13 O s 114 -1.788441 4 C dyy
Vector 252 Occ=0.000000D+00 E= 2.745032D+00
MO Center= 5.7D-01, 2.8D-01, 7.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.764226 8 C s 130 -3.746725 5 C s
252 3.168209 10 C s 283 3.177216 11 C py
97 -2.895026 4 C s 39 2.390539 2 N s
310 -2.305136 12 N s 99 2.008896 4 C py
372 1.928355 14 O s 314 -1.914887 12 N s
Vector 253 Occ=0.000000D+00 E= 2.822441D+00
MO Center= 6.7D-01, 5.9D-01, 6.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.106733 2 N s 97 -2.584935 4 C s
223 2.030419 9 O s 159 -1.961294 6 C s
283 1.888601 11 C py 310 -1.846728 12 N s
314 -1.745928 12 N s 198 1.656112 8 C s
389 -1.587160 15 H s 101 1.553818 4 C s
Vector 254 Occ=0.000000D+00 E= 2.862049D+00
MO Center= 8.2D-01, 1.3D+00, 9.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.456194 7 H s 223 -4.044775 9 O s
155 3.833103 6 C s 97 -3.363959 4 C s
389 2.990827 15 H s 195 2.966672 8 C px
283 2.785717 11 C py 99 2.455942 4 C py
196 -2.385445 8 C py 159 2.347846 6 C s
Vector 255 Occ=0.000000D+00 E= 2.910250D+00
MO Center= 6.7D-01, 4.4D-01, 6.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.151348 5 C s 155 -5.499804 6 C s
128 -3.611094 5 C py 156 2.545237 6 C px
389 2.242346 15 H s 97 -2.199240 4 C s
252 -1.989579 10 C s 198 -1.938310 8 C s
314 -1.910584 12 N s 158 1.862830 6 C pz
Vector 256 Occ=0.000000D+00 E= 2.932934D+00
MO Center= -6.1D-02, 1.7D-01, 1.8D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -5.094607 11 C s 155 5.014415 6 C s
126 -3.427710 5 C s 99 -2.439034 4 C py
176 2.379307 7 H s 389 -2.334580 15 H s
143 2.205950 5 C dyy 161 2.118733 6 C py
151 -2.090660 6 C s 223 -2.029450 9 O s
Vector 257 Occ=0.000000D+00 E= 2.945569D+00
MO Center= 4.8D-01, 2.7D-01, 4.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.121576 6 C s 314 2.941036 12 N s
126 -2.581708 5 C s 156 -1.710811 6 C px
159 -1.655884 6 C s 223 -1.627383 9 O s
158 -1.588042 6 C pz 176 1.537034 7 H s
101 1.491297 4 C s 195 1.371244 8 C px
Vector 258 Occ=0.000000D+00 E= 2.975522D+00
MO Center= 5.9D-01, 3.3D-01, 5.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.110595 6 C s 256 4.614716 10 C s
159 -4.340891 6 C s 126 -3.829203 5 C s
200 2.596297 8 C py 252 2.509096 10 C s
194 -2.458584 8 C s 287 -2.436444 11 C py
389 -2.447451 15 H s 314 -2.413079 12 N s
Vector 259 Occ=0.000000D+00 E= 3.047965D+00
MO Center= -1.6D-02, 1.6D-01, 2.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.903601 5 C s 155 -2.090042 6 C s
314 1.942675 12 N s 252 -1.669864 10 C s
343 -1.639629 13 O s 122 -1.578558 5 C s
97 -1.471050 4 C s 389 1.384024 15 H s
41 1.349337 2 N py 339 1.235895 13 O s
Vector 260 Occ=0.000000D+00 E= 3.078976D+00
MO Center= 4.4D-01, 5.0D-01, 4.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.860336 5 C s 155 -4.421276 6 C s
198 3.300031 8 C s 43 3.213913 2 N s
314 3.078007 12 N s 128 -2.497503 5 C py
97 -2.370535 4 C s 10 2.318201 1 O s
310 -1.976062 12 N s 122 -1.945473 5 C s
Vector 261 Occ=0.000000D+00 E= 3.098239D+00
MO Center= 4.0D-01, 5.4D-01, 3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.423096 10 C s 159 3.499857 6 C s
155 2.765443 6 C s 39 2.251654 2 N s
101 -2.108547 4 C s 281 -2.104283 11 C s
14 -1.776711 1 O s 10 1.700285 1 O s
43 1.705408 2 N s 368 1.540655 14 O s
Vector 262 Occ=0.000000D+00 E= 3.134155D+00
MO Center= -1.4D-01, 2.2D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.472428 6 C s 101 3.337392 4 C s
43 -3.107312 2 N s 14 2.898601 1 O s
97 -2.773878 4 C s 372 2.580417 14 O s
10 -2.002165 1 O s 267 1.853527 10 C dxy
155 1.729973 6 C s 277 1.703103 11 C s
Vector 263 Occ=0.000000D+00 E= 3.150749D+00
MO Center= 5.4D-01, -1.6D-01, 3.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.046437 9 O s 155 -6.263044 6 C s
198 6.119404 8 C s 126 4.760186 5 C s
372 4.048336 14 O s 130 -3.574514 5 C s
194 2.893496 8 C s 101 2.793757 4 C s
195 -2.804254 8 C px 156 2.746948 6 C px
Vector 264 Occ=0.000000D+00 E= 3.162688D+00
MO Center= 5.4D-01, -9.0D-01, 6.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.613821 12 N s 343 -6.177443 13 O s
339 5.732746 13 O s 223 5.000208 9 O s
198 3.965521 8 C s 126 3.563588 5 C s
281 2.954214 11 C s 256 -2.738336 10 C s
101 2.686309 4 C s 155 -2.652592 6 C s
Vector 265 Occ=0.000000D+00 E= 3.180313D+00
MO Center= -8.1D-02, 4.9D-01, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.999299 6 C s 126 -3.387785 5 C s
314 -3.288494 12 N s 194 -2.764728 8 C s
283 -2.702699 11 C py 72 2.297927 3 O s
368 -2.091393 14 O s 128 1.950843 5 C py
99 -1.940059 4 C py 156 -1.807934 6 C px
Vector 266 Occ=0.000000D+00 E= 3.208809D+00
MO Center= -1.8D-01, 7.9D-03, -2.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.648817 2 N s 72 -7.276212 3 O s
101 -6.466648 4 C s 314 -5.778270 12 N s
368 -5.287011 14 O s 103 -5.230792 4 C py
372 5.041253 14 O s 68 5.004755 3 O s
223 4.699904 9 O s 10 4.574212 1 O s
Vector 267 Occ=0.000000D+00 E= 3.232740D+00
MO Center= -4.4D-01, 9.2D-01, -9.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.236507 1 O s 10 -8.791138 1 O s
43 -6.996333 2 N s 72 -5.546472 3 O s
45 5.412775 2 N py 198 -4.894031 8 C s
46 4.057543 2 N pz 343 3.530468 13 O s
314 -3.337754 12 N s 285 2.833801 11 C s
Vector 268 Occ=0.000000D+00 E= 3.238153D+00
MO Center= 1.6D-01, 1.3D+00, -6.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.214255 3 O s 101 6.439054 4 C s
159 -6.322999 6 C s 68 -6.104481 3 O s
103 5.038226 4 C py 45 -4.749986 2 N py
43 -4.262044 2 N s 194 3.930960 8 C s
155 -3.636825 6 C s 131 3.551908 5 C px
Vector 269 Occ=0.000000D+00 E= 3.251877D+00
MO Center= -1.4D-01, -6.9D-01, 2.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.835490 14 O s 343 -8.654517 13 O s
368 -6.973399 14 O s 339 5.774417 13 O s
317 5.650312 12 N pz 14 5.345228 1 O s
315 4.902082 12 N px 10 -4.759458 1 O s
159 3.593132 6 C s 259 -3.343207 10 C pz
Vector 270 Occ=0.000000D+00 E= 3.262123D+00
MO Center= 7.9D-02, 4.3D-02, 7.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.924323 14 O s 72 7.548416 3 O s
68 -6.141641 3 O s 368 -6.154557 14 O s
14 -5.546455 1 O s 223 -5.561738 9 O s
343 -5.329682 13 O s 10 4.722424 1 O s
45 -4.258573 2 N py 339 4.121169 13 O s
Vector 271 Occ=0.000000D+00 E= 3.263432D+00
MO Center= 2.4D-02, -4.3D-01, 3.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.072722 12 N s 43 8.937699 2 N s
343 -8.594379 13 O s 72 -7.408524 3 O s
159 6.849429 6 C s 339 6.737665 13 O s
101 -6.113153 4 C s 68 4.977756 3 O s
256 -3.730919 10 C s 103 -3.197329 4 C py
Vector 272 Occ=0.000000D+00 E= 3.291212D+00
MO Center= 6.2D-01, 5.8D-01, 5.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.131411 9 O s 252 -5.789254 10 C s
198 4.533464 8 C s 72 3.167531 3 O s
97 3.132054 4 C s 195 -2.624277 8 C px
68 -2.500789 3 O s 283 -2.415638 11 C py
130 -2.294549 5 C s 43 -2.210047 2 N s
Vector 273 Occ=0.000000D+00 E= 3.300882D+00
MO Center= -3.7D-02, -2.2D-02, 8.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.469267 13 O s 72 -6.176566 3 O s
314 -5.252901 12 N s 198 -5.110528 8 C s
68 4.423079 3 O s 256 4.381984 10 C s
372 -4.267594 14 O s 259 4.230203 10 C pz
315 -4.014995 12 N px 317 -4.032303 12 N pz
Vector 274 Occ=0.000000D+00 E= 3.336142D+00
MO Center= 3.9D-01, 3.8D-01, 3.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.869048 9 O s 252 -4.596276 10 C s
126 3.422334 5 C s 195 -3.085340 8 C px
159 -3.063491 6 C s 10 -2.680365 1 O s
314 2.471869 12 N s 43 -2.443003 2 N s
368 2.336867 14 O s 372 -2.297198 14 O s
Vector 275 Occ=0.000000D+00 E= 3.345622D+00
MO Center= 3.1D-01, 7.4D-01, 4.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -3.674392 10 C s 194 3.650175 8 C s
198 -2.466786 8 C s 130 2.217063 5 C s
372 -1.995518 14 O s 298 -1.852170 11 C dyy
126 1.779686 5 C s 281 -1.734479 11 C s
115 1.709869 4 C dyz 314 1.677110 12 N s
Vector 276 Occ=0.000000D+00 E= 3.363306D+00
MO Center= 3.7D-01, 2.7D-01, 4.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.311383 4 C s 43 -2.823528 2 N s
159 2.645715 6 C s 126 -2.631454 5 C s
14 2.365338 1 O s 176 2.019193 7 H s
314 1.982796 12 N s 93 -1.853995 4 C s
194 -1.852563 8 C s 195 1.690655 8 C px
Vector 277 Occ=0.000000D+00 E= 3.382321D+00
MO Center= 4.7D-01, 8.7D-01, 4.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.228273 6 C s 194 -6.133212 8 C s
281 -4.505317 11 C s 97 4.303762 4 C s
128 4.147448 5 C py 126 -3.433866 5 C s
198 3.333116 8 C s 99 -2.959237 4 C py
256 -2.872876 10 C s 157 -2.817700 6 C py
Vector 278 Occ=0.000000D+00 E= 3.407619D+00
MO Center= 5.6D-01, 6.4D-01, 6.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.144190 5 C s 159 -6.127233 6 C s
256 4.916628 10 C s 343 4.418738 13 O s
339 -3.320952 13 O s 259 3.040049 10 C pz
314 -3.013491 12 N s 194 2.918955 8 C s
257 2.880625 10 C px 200 2.780288 8 C py
Vector 279 Occ=0.000000D+00 E= 3.451506D+00
MO Center= 9.9D-01, 3.6D-01, 8.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.008670 6 C s 126 5.601246 5 C s
194 4.610403 8 C s 97 -3.545462 4 C s
252 -3.357006 10 C s 281 2.555071 11 C s
128 -2.329967 5 C py 156 2.336883 6 C px
158 2.149457 6 C pz 343 -2.093369 13 O s
Vector 280 Occ=0.000000D+00 E= 3.467256D+00
MO Center= 8.2D-01, -3.3D-02, 6.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -2.828598 13 O s 97 2.674493 4 C s
159 2.536746 6 C s 101 -2.000798 4 C s
252 -1.905470 10 C s 343 1.873068 13 O s
157 -1.842373 6 C py 212 -1.648700 8 C dyz
368 1.656165 14 O s 161 1.512519 6 C py
Vector 281 Occ=0.000000D+00 E= 3.489330D+00
MO Center= 2.8D-01, 1.1D-01, 3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.822113 6 C s 97 2.658473 4 C s
252 -2.385656 10 C s 39 -2.010865 2 N s
68 1.856804 3 O s 281 1.813627 11 C s
126 -1.745918 5 C s 122 1.717449 5 C s
194 -1.696725 8 C s 266 -1.545750 10 C dxx
Vector 282 Occ=0.000000D+00 E= 3.516154D+00
MO Center= 5.0D-01, 2.2D-01, 4.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.590120 11 C s 310 -3.273274 12 N s
194 -2.708039 8 C s 254 -2.442822 10 C py
339 2.382674 13 O s 223 -2.346365 9 O s
101 -2.276755 4 C s 159 2.247651 6 C s
209 -1.992631 8 C dxy 190 1.798422 8 C s
Vector 283 Occ=0.000000D+00 E= 3.525066D+00
MO Center= 6.5D-01, 3.9D-01, 5.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.556539 6 C s 252 -5.318220 10 C s
101 -4.531700 4 C s 97 2.847021 4 C s
39 -2.444517 2 N s 194 -2.364362 8 C s
314 2.122663 12 N s 209 -2.035174 8 C dxy
170 -1.957322 6 C dxy 131 -1.872090 5 C px
Vector 284 Occ=0.000000D+00 E= 3.545183D+00
MO Center= 1.1D-01, 9.9D-01, 2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.127032 5 C s 252 -3.669052 10 C s
100 -3.452058 4 C pz 281 3.324185 11 C s
98 -2.997783 4 C px 97 -2.746870 4 C s
129 -2.022290 5 C pz 389 -1.991266 15 H s
282 1.904757 11 C px 283 -1.738152 11 C py
Vector 285 Occ=0.000000D+00 E= 3.560775D+00
MO Center= 7.1D-01, 1.5D-01, 5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.432723 11 C s 97 -4.776728 4 C s
194 3.963064 8 C s 195 -3.249107 8 C px
252 -3.154473 10 C s 253 -3.126500 10 C px
283 2.699163 11 C py 256 -2.589100 10 C s
99 2.351967 4 C py 254 -2.350974 10 C py
Vector 286 Occ=0.000000D+00 E= 3.576386D+00
MO Center= 3.7D-01, 3.0D-01, 3.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.354710 4 C s 126 -6.044922 5 C s
281 -4.397578 11 C s 155 4.220143 6 C s
128 3.529800 5 C py 194 -3.096056 8 C s
159 2.827135 6 C s 156 -2.594638 6 C px
256 -2.495717 10 C s 257 -2.459684 10 C px
Vector 287 Occ=0.000000D+00 E= 3.604902D+00
MO Center= 2.1D-01, 1.3D-01, 1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 7.970605 11 C s 97 -5.341921 4 C s
194 4.571294 8 C s 252 -3.158313 10 C s
99 2.965853 4 C py 155 -2.818492 6 C s
283 2.697591 11 C py 198 -2.438187 8 C s
257 2.183205 10 C px 159 -2.159595 6 C s
Vector 288 Occ=0.000000D+00 E= 3.632100D+00
MO Center= -2.5D-02, 5.5D-01, 6.4D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.021036 8 C s 252 -3.631882 10 C s
155 -2.741344 6 C s 314 2.640930 12 N s
253 -2.235399 10 C px 281 1.745686 11 C s
99 1.705657 4 C py 159 1.711978 6 C s
343 -1.548063 13 O s 256 -1.457577 10 C s
Vector 289 Occ=0.000000D+00 E= 3.641221D+00
MO Center= 4.8D-01, 7.6D-01, 6.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.921454 6 C s 161 -2.669750 6 C py
281 2.549018 11 C s 198 -2.362560 8 C s
126 -2.168452 5 C s 128 2.059098 5 C py
159 2.064759 6 C s 130 2.032340 5 C s
158 -1.845307 6 C pz 283 1.737248 11 C py
Vector 290 Occ=0.000000D+00 E= 3.664287D+00
MO Center= 1.9D-01, -2.3D-02, 1.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.732404 4 C s 281 -4.702125 11 C s
99 -2.981007 4 C py 198 -2.994775 8 C s
194 2.540193 8 C s 159 -2.221794 6 C s
196 2.190265 8 C py 130 2.130478 5 C s
157 2.050254 6 C py 283 -1.986761 11 C py
Vector 291 Occ=0.000000D+00 E= 3.677950D+00
MO Center= 1.3D-01, 2.6D-01, 2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.540657 10 C s 281 -6.454192 11 C s
194 -5.752563 8 C s 97 5.069153 4 C s
126 -3.348699 5 C s 155 3.157340 6 C s
172 -2.419738 6 C dyy 254 2.425203 10 C py
122 2.306211 5 C s 389 -2.276698 15 H s
Vector 292 Occ=0.000000D+00 E= 3.694271D+00
MO Center= 2.7D-01, 4.1D-01, 2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.197630 11 C s 254 -2.672738 10 C py
176 -2.659406 7 H s 253 2.237180 10 C px
310 -2.246780 12 N s 314 -2.188570 12 N s
151 2.162009 6 C s 122 -2.047447 5 C s
389 1.937793 15 H s 255 1.917813 10 C pz
Vector 293 Occ=0.000000D+00 E= 3.731477D+00
MO Center= 4.3D-01, 3.5D-01, 4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.588982 4 C s 281 -4.496266 11 C s
252 3.812497 10 C s 283 -3.390271 11 C py
159 -3.258874 6 C s 126 -3.163518 5 C s
256 2.766936 10 C s 155 2.650206 6 C s
99 -2.537119 4 C py 267 2.537543 10 C dxy
Vector 294 Occ=0.000000D+00 E= 3.796390D+00
MO Center= -1.3D-01, 4.6D-01, -1.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 4.006875 15 H s 256 3.657941 10 C s
159 -3.540979 6 C s 143 -3.362201 5 C dyy
161 3.036718 6 C py 200 3.001651 8 C py
257 2.917900 10 C px 283 -2.520635 11 C py
115 -2.375804 4 C dyz 126 2.200402 5 C s
Vector 295 Occ=0.000000D+00 E= 3.805784D+00
MO Center= 4.2D-01, 1.2D-01, 3.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.822454 4 C s 194 -4.291590 8 C s
283 -4.148365 11 C py 99 -3.550759 4 C py
155 3.012999 6 C s 267 2.779692 10 C dxy
281 -2.769216 11 C s 156 -2.440443 6 C px
253 2.391620 10 C px 211 2.219109 8 C dyy
Vector 296 Occ=0.000000D+00 E= 3.817767D+00
MO Center= -8.4D-02, 5.2D-01, -1.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.398324 11 C s 155 3.013898 6 C s
198 2.929856 8 C s 176 2.914145 7 H s
151 -2.859950 6 C s 252 -2.759082 10 C s
126 -2.364680 5 C s 130 -2.209694 5 C s
99 2.032684 4 C py 159 -1.957755 6 C s
Vector 297 Occ=0.000000D+00 E= 3.859950D+00
MO Center= 2.2D-01, 6.1D-01, 2.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.193751 6 C s 114 -2.606880 4 C dyy
283 2.574896 11 C py 159 -2.509332 6 C s
101 2.418218 4 C s 95 2.032982 4 C py
209 2.019221 8 C dxy 277 2.027356 11 C s
298 1.925783 11 C dyy 72 1.904075 3 O s
Vector 298 Occ=0.000000D+00 E= 3.911715D+00
MO Center= -1.1D-01, 8.7D-02, -8.1D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.464693 10 C s 281 -9.136839 11 C s
97 7.573844 4 C s 194 -7.170206 8 C s
126 -6.610989 5 C s 155 6.145001 6 C s
159 3.866832 6 C s 254 3.836893 10 C py
101 -2.891959 4 C s 128 2.874430 5 C py
Vector 299 Occ=0.000000D+00 E= 3.925732D+00
MO Center= 4.2D-01, 1.2D-01, 6.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.835209 10 C s 126 -3.219147 5 C s
281 -2.928494 11 C s 389 -2.524586 15 H s
143 2.439080 5 C dyy 194 -2.413250 8 C s
97 2.157510 4 C s 254 1.850524 10 C py
314 1.774514 12 N s 198 1.690170 8 C s
Vector 300 Occ=0.000000D+00 E= 3.952746D+00
MO Center= 9.9D-01, 1.5D+00, 1.1D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.513305 8 C s 130 -2.843913 5 C s
101 2.170817 4 C s 126 1.868869 5 C s
159 -1.644769 6 C s 100 -1.510814 4 C pz
43 -1.469773 2 N s 257 -1.252508 10 C px
256 -1.152885 10 C s 102 1.112299 4 C px
Vector 301 Occ=0.000000D+00 E= 3.964600D+00
MO Center= 7.4D-01, 4.6D-01, 7.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 -4.697723 6 C dxy 176 4.643762 7 H s
155 4.604090 6 C s 281 -3.907827 11 C s
171 -3.511988 6 C dxz 254 2.581775 10 C py
209 -2.413314 8 C dxy 126 -2.328535 5 C s
161 -2.333475 6 C py 173 -2.243496 6 C dyz
Vector 302 Occ=0.000000D+00 E= 3.981493D+00
MO Center= 2.3D-01, 7.3D-01, 3.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.988554 5 C s 97 -6.945446 4 C s
155 -6.111156 6 C s 281 5.837195 11 C s
122 -5.134095 5 C s 143 -4.772839 5 C dyy
389 4.684551 15 H s 176 -3.616608 7 H s
151 3.534373 6 C s 252 -3.168181 10 C s
Vector 303 Occ=0.000000D+00 E= 4.005785D+00
MO Center= 9.1D-01, 1.8D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.581384 6 C s 155 3.339684 6 C s
126 -2.634101 5 C s 194 -2.635582 8 C s
281 -2.138637 11 C s 101 -2.082329 4 C s
252 1.940882 10 C s 170 1.589099 6 C dxy
97 1.579461 4 C s 209 1.567326 8 C dxy
Vector 304 Occ=0.000000D+00 E= 4.076321D+00
MO Center= 4.6D-01, 1.8D-01, 4.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.167530 4 C s 298 -4.014249 11 C dyy
97 -3.976127 4 C s 277 -3.462821 11 C s
281 3.105892 11 C s 151 3.072451 6 C s
114 2.829241 4 C dyy 172 2.667618 6 C dyy
198 2.613982 8 C s 122 -2.521267 5 C s
Vector 305 Occ=0.000000D+00 E= 4.127201D+00
MO Center= 7.9D-01, 2.8D-01, 6.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.276307 15 H s 252 -3.038995 10 C s
143 -2.921629 5 C dyy 171 2.616055 6 C dxz
97 2.543161 4 C s 176 -2.536707 7 H s
209 2.428516 8 C dxy 170 2.316409 6 C dxy
159 1.900627 6 C s 223 -1.803899 9 O s
Vector 306 Occ=0.000000D+00 E= 4.153612D+00
MO Center= 7.1D-01, 1.3D+00, 8.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.266572 4 C s 126 -3.264691 5 C s
256 3.214716 10 C s 252 -2.402032 10 C s
194 2.352268 8 C s 200 2.363017 8 C py
161 2.292772 6 C py 257 2.262992 10 C px
281 -2.195662 11 C s 115 -1.786701 4 C dyz
Vector 307 Occ=0.000000D+00 E= 4.216880D+00
MO Center= 1.0D+00, 1.6D+00, 1.2D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.849100 6 C s 159 -5.929664 6 C s
126 -4.554726 5 C s 127 -4.509866 5 C px
157 4.476867 6 C py 198 -3.870226 8 C s
101 3.704337 4 C s 156 -3.631072 6 C px
99 -3.598987 4 C py 129 -3.267072 5 C pz
Vector 308 Occ=0.000000D+00 E= 4.250639D+00
MO Center= 1.0D+00, 6.0D-01, 9.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.225350 7 H s 159 3.548445 6 C s
171 -3.263508 6 C dxz 252 2.847136 10 C s
101 -2.682507 4 C s 389 -2.630781 15 H s
281 -2.572934 11 C s 155 -2.478650 6 C s
194 2.479637 8 C s 143 2.272410 5 C dyy
Vector 309 Occ=0.000000D+00 E= 4.307273D+00
MO Center= 1.5D-01, 5.6D-01, 2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 4.110917 11 C dyy 115 -3.416124 4 C dyz
209 3.044191 8 C dxy 170 2.887095 6 C dxy
281 2.778081 11 C s 151 -2.686956 6 C s
198 2.684261 8 C s 277 2.684248 11 C s
172 -2.658228 6 C dyy 266 -2.588079 10 C dxx
Vector 310 Occ=0.000000D+00 E= 4.402618D+00
MO Center= -5.5D-01, -1.0D+00, -6.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.215205 11 C py 99 2.822548 4 C py
198 -2.477690 8 C s 97 -2.133928 4 C s
253 -1.794000 10 C px 281 1.749614 11 C s
343 1.644616 13 O s 101 -1.553149 4 C s
317 -1.536545 12 N pz 372 -1.508492 14 O s
Vector 311 Occ=0.000000D+00 E= 4.438954D+00
MO Center= -7.9D-01, 7.4D-01, -8.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.818038 6 C s 101 -6.790440 4 C s
103 -3.402128 4 C py 131 -3.243028 5 C px
72 -2.712173 3 O s 104 -2.644184 4 C pz
45 2.468240 2 N py 133 -2.262371 5 C pz
130 -2.118298 5 C s 160 -1.978032 6 C px
Vector 312 Occ=0.000000D+00 E= 4.520913D+00
MO Center= -2.9D-02, 4.4D-01, 8.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.683268 11 C s 126 3.475347 5 C s
97 2.370487 4 C s 277 1.553456 11 C s
223 1.257920 9 O s 176 -1.188839 7 H s
93 -1.167075 4 C s 249 1.160859 10 C px
132 1.095709 5 C py 122 -1.070725 5 C s
Vector 313 Occ=0.000000D+00 E= 4.605948D+00
MO Center= -2.0D-01, -8.8D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.952887 4 C s 389 -2.698894 15 H s
198 2.670541 8 C s 143 2.302011 5 C dyy
97 2.010080 4 C s 159 -2.008390 6 C s
176 1.996205 7 H s 103 1.818656 4 C py
252 -1.762480 10 C s 133 1.634772 5 C pz
Vector 314 Occ=0.000000D+00 E= 4.689717D+00
MO Center= -6.5D-01, 1.5D+00, -8.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.214006 2 N s 126 -1.996971 5 C s
252 1.786777 10 C s 101 1.746394 4 C s
122 1.716048 5 C s 114 -1.651756 4 C dyy
93 -1.592015 4 C s 248 -1.591400 10 C s
298 1.400240 11 C dyy 159 -1.349837 6 C s
Vector 315 Occ=0.000000D+00 E= 4.747352D+00
MO Center= 1.4D-01, -2.4D-01, 3.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.633091 15 H s 176 -3.145401 7 H s
143 -2.924328 5 C dyy 97 -2.542054 4 C s
171 2.316161 6 C dxz 310 -2.043184 12 N s
93 1.935253 4 C s 144 -1.703169 5 C dyz
101 1.653114 4 C s 159 -1.646480 6 C s
Vector 316 Occ=0.000000D+00 E= 4.804340D+00
MO Center= -5.2D-01, 1.3D+00, -6.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.053144 5 C s 159 1.979903 6 C s
256 -1.540628 10 C s 298 -1.171734 11 C dyy
48 1.072971 2 N dxy 257 -1.060249 10 C px
54 -1.014039 2 N dxy 99 -0.951627 4 C py
283 -0.950493 11 C py 112 0.908321 4 C dxy
Vector 317 Occ=0.000000D+00 E= 4.827498D+00
MO Center= 9.0D-01, 6.3D-01, 1.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.207006 6 C s 194 1.646755 8 C s
389 1.405684 15 H s 177 -1.351266 7 H s
160 1.323679 6 C px 126 1.262369 5 C s
130 1.239813 5 C s 200 -1.199808 8 C py
201 -1.191738 8 C pz 176 -1.162900 7 H s
Vector 318 Occ=0.000000D+00 E= 4.852065D+00
MO Center= -2.7D-01, -5.7D-01, 7.6D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.654085 10 C s 256 2.294709 10 C s
281 -2.187649 11 C s 200 1.638887 8 C py
257 1.578771 10 C px 159 -1.458081 6 C s
310 -1.366772 12 N s 283 1.348596 11 C py
161 1.181833 6 C py 143 -1.144602 5 C dyy
Vector 319 Occ=0.000000D+00 E= 4.862955D+00
MO Center= -7.7D-01, 1.2D+00, -9.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.904562 10 C s 281 -2.307861 11 C s
126 -2.107875 5 C s 155 1.544664 6 C s
310 -1.486304 12 N s 39 1.324250 2 N s
389 -1.122772 15 H s 128 1.073619 5 C py
97 1.021995 4 C s 122 1.008500 5 C s
Vector 320 Occ=0.000000D+00 E= 4.895494D+00
MO Center= -4.1D-01, -1.7D+00, 2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.984418 11 C s 97 -3.218614 4 C s
252 -2.934926 10 C s 155 -2.508826 6 C s
126 1.668493 5 C s 254 -1.521009 10 C py
223 1.417648 9 O s 198 1.295196 8 C s
196 1.213237 8 C py 209 1.180111 8 C dxy
Vector 321 Occ=0.000000D+00 E= 4.992000D+00
MO Center= -4.0D-01, 4.3D-01, -3.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.566356 12 N s 72 2.129756 3 O s
45 -1.652413 2 N py 14 -1.556630 1 O s
281 -1.430702 11 C s 298 1.424492 11 C dyy
95 1.388459 4 C py 268 -1.210371 10 C dxz
277 1.203225 11 C s 326 1.207367 12 N dxz
Vector 322 Occ=0.000000D+00 E= 5.000883D+00
MO Center= -2.3D-01, -1.8D+00, 3.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.004696 13 O s 372 -2.183851 14 O s
317 -1.942967 12 N pz 315 -1.899281 12 N px
97 1.387257 4 C s 314 -1.388431 12 N s
256 1.359744 10 C s 259 1.257162 10 C pz
328 -1.243701 12 N dyz 310 -1.220687 12 N s
Vector 323 Occ=0.000000D+00 E= 5.021954D+00
MO Center= -5.5D-01, 1.5D+00, -9.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.395784 8 C s 130 -1.483604 5 C s
14 -1.462754 1 O s 343 -1.413211 13 O s
97 -1.343404 4 C s 317 1.060760 12 N pz
372 1.005764 14 O s 161 0.960177 6 C py
257 -0.939121 10 C px 39 0.916146 2 N s
Vector 324 Occ=0.000000D+00 E= 5.043352D+00
MO Center= -1.0D+00, 1.9D+00, -1.7D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.480894 8 C s 252 -1.434921 10 C s
281 1.317762 11 C s 155 -1.225054 6 C s
44 -1.079892 2 N px 7 1.057813 1 O px
130 -1.028216 5 C s 126 0.920592 5 C s
3 -0.841127 1 O px 65 0.830842 3 O px
Vector 325 Occ=0.000000D+00 E= 5.044274D+00
MO Center= -5.6D-01, -4.4D-01, -2.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -4.746662 10 C s 198 4.528896 8 C s
257 -3.843607 10 C px 259 -3.368801 10 C pz
372 2.922966 14 O s 315 2.773421 12 N px
72 2.711413 3 O s 45 -2.668618 2 N py
14 -2.645538 1 O s 159 2.553318 6 C s
Vector 326 Occ=0.000000D+00 E= 5.055914D+00
MO Center= -5.0D-01, -3.7D-01, -2.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.738166 6 C s 200 -2.305997 8 C py
281 -1.864886 11 C s 198 -1.743487 8 C s
256 -1.713196 10 C s 314 1.686482 12 N s
14 1.333951 1 O s 43 -1.261394 2 N s
160 1.252031 6 C px 130 1.242353 5 C s
Vector 327 Occ=0.000000D+00 E= 5.058157D+00
MO Center= -7.5D-01, -2.2D+00, -6.2D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.132348 6 C s 256 -2.475070 10 C s
257 -2.256823 10 C px 97 1.468346 4 C s
287 1.426115 11 C py 200 -1.304312 8 C py
283 -1.301610 11 C py 281 -1.161143 11 C s
14 1.152413 1 O s 198 1.145895 8 C s
Vector 328 Occ=0.000000D+00 E= 5.073741D+00
MO Center= -1.5D-01, -7.3D-01, 2.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.536928 8 C s 130 -2.344705 5 C s
314 -2.129393 12 N s 43 -1.941526 2 N s
281 -1.835022 11 C s 101 1.739387 4 C s
159 -1.684003 6 C s 97 1.530968 4 C s
194 -1.314174 8 C s 72 1.244540 3 O s
Vector 329 Occ=0.000000D+00 E= 5.089958D+00
MO Center= -4.9D-01, 1.1D+00, -7.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.232319 8 C s 101 3.430592 4 C s
130 -3.123803 5 C s 256 -3.100466 10 C s
257 -2.247121 10 C px 43 2.159690 2 N s
259 -2.170108 10 C pz 57 1.954365 2 N dyz
115 -1.860444 4 C dyz 102 1.829807 4 C px
Vector 330 Occ=0.000000D+00 E= 5.115310D+00
MO Center= 1.2D+00, -8.5D-01, 7.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.392809 6 C s 201 -1.937221 8 C pz
257 -1.752331 10 C px 200 -1.540072 8 C py
256 -1.531077 10 C s 161 -1.498987 6 C py
314 -1.388454 12 N s 198 -1.187479 8 C s
122 -1.162677 5 C s 222 1.163292 9 O pz
Vector 331 Occ=0.000000D+00 E= 5.151443D+00
MO Center= 8.6D-01, 1.3D+00, 9.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.572842 5 C dyy 151 -2.142372 6 C s
169 -1.966863 6 C dxx 171 -1.922208 6 C dxz
122 1.807669 5 C s 314 -1.759637 12 N s
152 1.595051 6 C px 256 1.571184 10 C s
259 1.522268 10 C pz 389 -1.488268 15 H s
Vector 332 Occ=0.000000D+00 E= 5.194482D+00
MO Center= -2.8D-01, -1.4D+00, 1.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.127328 12 N s 314 -5.726893 12 N s
281 -3.856785 11 C s 155 3.391170 6 C s
126 -3.177144 5 C s 39 3.021948 2 N s
43 -2.733234 2 N s 194 -2.727810 8 C s
343 2.454144 13 O s 248 -2.235954 10 C s
Vector 333 Occ=0.000000D+00 E= 5.237340D+00
MO Center= -4.9D-01, 1.3D+00, -7.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.461034 2 N s 281 -3.391924 11 C s
93 -3.301463 4 C s 126 -3.304029 5 C s
43 -3.276564 2 N s 114 -2.720708 4 C dyy
252 2.545768 10 C s 100 2.365221 4 C pz
159 2.373112 6 C s 279 2.173409 11 C py
Vector 334 Occ=0.000000D+00 E= 5.354622D+00
MO Center= 4.7D-01, -1.5D+00, 5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 3.539029 10 C s 200 3.091223 8 C py
159 -2.740237 6 C s 161 2.734674 6 C py
257 2.740699 10 C px 155 2.476100 6 C s
201 1.846467 8 C pz 126 -1.778935 5 C s
196 -1.680860 8 C py 281 -1.664397 11 C s
Vector 335 Occ=0.000000D+00 E= 5.432243D+00
MO Center= -2.2D-01, -1.9D+00, 4.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 2.438127 12 N dxz 198 1.701314 8 C s
155 -1.650015 6 C s 312 -1.620345 12 N py
327 -1.383549 12 N dyy 101 1.284336 4 C s
268 -1.289811 10 C dxz 254 -1.215258 10 C py
57 -1.206001 2 N dyz 194 1.122859 8 C s
Vector 336 Occ=0.000000D+00 E= 5.462395D+00
MO Center= 1.4D-01, -4.5D-01, -2.7D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -2.306683 10 C dxy 196 -2.231507 8 C py
155 2.207402 6 C s 57 -1.980466 2 N dyz
126 -1.977142 5 C s 253 -1.963076 10 C px
283 1.777672 11 C py 270 -1.732685 10 C dyz
328 -1.703718 12 N dyz 325 -1.683922 12 N dxy
Vector 337 Occ=0.000000D+00 E= 5.471710D+00
MO Center= -4.3D-01, 1.0D+00, -6.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.753326 2 N dyz 283 2.459692 11 C py
97 -2.315269 4 C s 114 -1.946542 4 C dyy
99 1.916390 4 C py 253 -1.847781 10 C px
281 1.811892 11 C s 256 1.646804 10 C s
279 1.647068 11 C py 161 1.635051 6 C py
Vector 338 Occ=0.000000D+00 E= 5.478301D+00
MO Center= -9.1D-01, 1.4D+00, -1.3D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.785232 4 C dyz 56 -1.877467 2 N dyy
281 -1.884525 11 C s 58 1.801657 2 N dzz
99 -1.389318 4 C py 42 1.337579 2 N pz
113 1.293534 4 C dxz 97 1.258028 4 C s
8 -1.181506 1 O py 112 1.152180 4 C dxy
Vector 339 Occ=0.000000D+00 E= 6.343695D+00
MO Center= -5.4D-01, -1.7D+00, 7.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 2.325411 10 C s 310 2.174092 12 N s
198 -1.985418 8 C s 314 -1.954868 12 N s
306 -1.780235 12 N s 326 -1.461120 12 N dxz
257 1.348423 10 C px 329 -1.353466 12 N dzz
324 -1.328525 12 N dxx 259 1.216226 10 C pz
Vector 340 Occ=0.000000D+00 E= 6.350288D+00
MO Center= 8.8D-01, -4.1D-01, 2.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 2.306423 8 C s 176 2.103095 7 H s
209 -2.006206 8 C dxy 171 -1.839254 6 C dxz
208 1.773857 8 C dxx 39 -1.536443 2 N s
191 1.506357 8 C px 220 1.511193 9 O px
169 -1.426366 6 C dxx 151 -1.413760 6 C s
Vector 341 Occ=0.000000D+00 E= 6.382815D+00
MO Center= 2.8D-01, 8.6D-01, -3.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.307337 8 C dxy 171 1.581441 6 C dxz
191 -1.567267 8 C px 176 -1.537848 7 H s
115 -1.503718 4 C dyz 66 1.452090 3 O py
56 1.432523 2 N dyy 298 1.360378 11 C dyy
39 -1.328387 2 N s 314 1.313375 12 N s
Vector 342 Occ=0.000000D+00 E= 6.438931D+00
MO Center= -1.1D+00, 2.2D+00, -1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.955656 2 N py 99 -1.654186 4 C py
14 1.635553 1 O s 38 1.525468 2 N pz
41 1.525891 2 N py 9 1.370210 1 O pz
72 -1.319471 3 O s 68 -1.312517 3 O s
10 1.299777 1 O s 66 1.263980 3 O py
Vector 343 Occ=0.000000D+00 E= 6.441380D+00
MO Center= -3.9D-01, -2.7D+00, 6.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 2.038199 12 N pz 343 -1.778485 13 O s
307 1.661950 12 N px 313 1.507810 12 N pz
328 -1.464842 12 N dyz 372 1.442275 14 O s
338 1.396372 13 O pz 368 1.337999 14 O s
325 -1.276709 12 N dxy 339 -1.267742 13 O s
Vector 344 Occ=0.000000D+00 E= 6.727013D+00
MO Center= -1.1D+00, 2.3D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.452386 11 C s 19 -1.293655 1 O dxy
78 -0.832707 3 O dxz 159 0.787646 6 C s
252 -0.752862 10 C s 99 0.653117 4 C py
25 0.628762 1 O dxy 126 -0.607490 5 C s
101 -0.566314 4 C s 22 0.557584 1 O dyz
Vector 345 Occ=0.000000D+00 E= 6.740798D+00
MO Center= -3.6D-01, -2.8D+00, 7.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.099627 4 C s 155 1.046124 6 C s
283 -1.036933 11 C py 194 -1.022344 8 C s
256 0.794453 10 C s 351 -0.792634 13 O dyz
347 0.701487 13 O dxx 252 -0.680475 10 C s
377 -0.682621 14 O dxy 253 0.663513 10 C px
Vector 346 Occ=0.000000D+00 E= 6.755197D+00
MO Center= -1.0D+00, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.988150 3 O dxz 19 -0.893788 1 O dxy
198 -0.738211 8 C s 281 -0.737777 11 C s
39 0.723611 2 N s 99 -0.724809 4 C py
130 0.636304 5 C s 20 0.611722 1 O dxz
101 0.526813 4 C s 84 -0.513671 3 O dxz
Vector 347 Occ=0.000000D+00 E= 6.778694D+00
MO Center= -4.4D-01, -2.6D+00, 4.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.910525 4 C s 281 -1.468579 11 C s
283 -1.313541 11 C py 103 1.042512 4 C py
101 0.937167 4 C s 99 -0.880969 4 C py
253 0.822551 10 C px 377 -0.796557 14 O dxy
198 0.638330 8 C s 200 -0.628630 8 C py
Vector 348 Occ=0.000000D+00 E= 6.798998D+00
MO Center= 2.0D+00, -1.3D+00, 1.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.069211 9 O dyz 232 -0.867517 9 O dxy
343 -0.757491 13 O s 236 0.683179 9 O dzz
281 0.672392 11 C s 252 -0.641792 10 C s
283 0.639726 11 C py 99 0.593086 4 C py
241 -0.586192 9 O dyz 97 -0.565499 4 C s
Vector 349 Occ=0.000000D+00 E= 6.819902D+00
MO Center= -9.1D-01, 2.0D+00, -1.4D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.646791 2 N s 101 -1.111267 4 C s
159 1.039474 6 C s 281 -0.995142 11 C s
78 -0.960030 3 O dxz 99 -0.962238 4 C py
103 -0.767988 4 C py 314 -0.769206 12 N s
72 -0.696044 3 O s 132 0.661992 5 C py
Vector 350 Occ=0.000000D+00 E= 6.828586D+00
MO Center= -6.1D-01, -1.7D+00, 1.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.054697 12 N s 256 -1.199328 10 C s
159 1.187851 6 C s 194 -1.177175 8 C s
380 0.996606 14 O dyz 348 -0.885537 13 O dxy
281 -0.849344 11 C s 101 -0.824798 4 C s
343 -0.823591 13 O s 254 0.787268 10 C py
Vector 351 Occ=0.000000D+00 E= 6.836690D+00
MO Center= -7.0D-01, -1.9D+00, 9.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.299911 12 N pz 368 1.057763 14 O s
343 -1.051139 13 O s 311 1.021254 12 N px
339 -1.001355 13 O s 380 -0.970812 14 O dyz
99 -0.964584 4 C py 97 0.936048 4 C s
348 -0.934650 13 O dxy 281 -0.916713 11 C s
Vector 352 Occ=0.000000D+00 E= 6.839605D+00
MO Center= -8.4D-01, 8.3D-01, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.458424 2 N py 68 -1.222504 3 O s
256 1.106524 10 C s 10 1.063121 1 O s
252 1.018952 10 C s 42 0.861014 2 N pz
99 -0.821796 4 C py 314 -0.782868 12 N s
348 0.754978 13 O dxy 22 -0.746109 1 O dyz
Vector 353 Occ=0.000000D+00 E= 6.861614D+00
MO Center= 2.2D+00, -1.2D+00, 1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.510984 8 C dxy 314 -1.312357 12 N s
212 1.087474 8 C dyz 233 1.073596 9 O dxz
235 1.068923 9 O dyz 170 1.013924 6 C dxy
266 -1.012056 10 C dxx 298 0.981138 11 C dyy
248 -0.945135 10 C s 126 0.906839 5 C s
Vector 354 Occ=0.000000D+00 E= 6.933309D+00
MO Center= -1.0D+00, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.494419 11 C s 77 1.315785 3 O dxy
99 1.070833 4 C py 83 -0.953374 3 O dxy
126 -0.957501 5 C s 283 0.829754 11 C py
20 0.810986 1 O dxz 54 -0.637607 2 N dxy
26 -0.610473 1 O dxz 80 -0.610394 3 O dyz
Vector 355 Occ=0.000000D+00 E= 6.948121D+00
MO Center= -3.5D-01, -2.8D+00, 7.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.333289 11 C py 97 1.310076 4 C s
253 0.864514 10 C px 194 -0.845154 8 C s
348 0.834334 13 O dxy 252 -0.744105 10 C s
352 0.712203 13 O dzz 380 0.648962 14 O dyz
155 0.628202 6 C s 99 -0.622315 4 C py
Vector 356 Occ=0.000000D+00 E= 6.968803D+00
MO Center= -1.0D+00, 1.7D+00, -1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.473417 5 C s 97 1.465223 4 C s
281 -1.276269 11 C s 77 1.056430 3 O dxy
252 0.851335 10 C s 159 0.795145 6 C s
83 -0.728226 3 O dxy 19 -0.681397 1 O dxy
20 -0.665910 1 O dxz 98 0.661716 4 C px
Vector 357 Occ=0.000000D+00 E= 6.988044D+00
MO Center= -7.3D-01, -2.2D+00, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.157019 11 C s 252 -2.730362 10 C s
155 -1.564276 6 C s 254 -1.485107 10 C py
126 1.450601 5 C s 97 -1.200413 4 C s
253 1.170357 10 C px 196 1.126880 8 C py
282 0.843391 11 C px 283 -0.832458 11 C py
Vector 358 Occ=0.000000D+00 E= 7.031841D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -1.103517 9 O dyz 233 1.033867 9 O dxz
241 0.818669 9 O dyz 239 -0.758820 9 O dxz
231 -0.748289 9 O dxx 253 -0.691013 10 C px
254 -0.681273 10 C py 159 0.671724 6 C s
281 0.602979 11 C s 212 0.557110 8 C dyz
Vector 359 Occ=0.000000D+00 E= 7.041454D+00
MO Center= -1.1D+00, 2.4D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.242140 3 O dyz 155 -1.085695 6 C s
41 -1.029420 2 N py 22 -0.869288 1 O dyz
86 -0.865018 3 O dyz 10 -0.807107 1 O s
68 0.772213 3 O s 99 0.770968 4 C py
42 -0.743688 2 N pz 97 -0.663321 4 C s
Vector 360 Occ=0.000000D+00 E= 7.047834D+00
MO Center= -5.1D-01, -2.8D+00, 5.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.362242 11 C s 97 -1.138768 4 C s
349 -0.958592 13 O dxz 252 -0.933448 10 C s
313 0.904042 12 N pz 378 0.789376 14 O dxz
339 -0.772527 13 O s 368 0.747213 14 O s
99 0.733283 4 C py 194 0.716858 8 C s
Vector 361 Occ=0.000000D+00 E= 7.177990D+00
MO Center= -6.0D-01, -2.0D+00, 2.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.540726 12 N s 314 -1.501154 12 N s
281 1.480059 11 C s 312 -1.357422 12 N py
256 1.254770 10 C s 254 -1.038436 10 C py
39 -1.003428 2 N s 99 0.989553 4 C py
377 -0.979710 14 O dxy 383 0.950934 14 O dxy
Vector 362 Occ=0.000000D+00 E= 7.182624D+00
MO Center= -1.0D+00, 1.6D+00, -1.4D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.321438 2 N s 97 -2.320982 4 C s
283 1.861717 11 C py 43 1.617185 2 N s
252 1.548767 10 C s 100 1.536282 4 C pz
42 1.272438 2 N pz 41 -1.205195 2 N py
80 -1.045136 3 O dyz 126 -1.027304 5 C s
Vector 363 Occ=0.000000D+00 E= 7.275120D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.328594 6 C s 155 -2.010197 6 C s
211 -1.736651 8 C dyy 223 1.534114 9 O s
209 1.329446 8 C dxy 151 1.263473 6 C s
256 -1.227089 10 C s 200 -1.188635 8 C py
210 1.160673 8 C dxz 233 -1.140603 9 O dxz
Vector 364 Occ=0.000000D+00 E= 7.284550D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.995900 9 O s 252 -4.110314 10 C s
155 -3.053601 6 C s 195 -2.959837 8 C px
208 -2.625311 8 C dxx 194 2.350916 8 C s
126 2.247836 5 C s 224 -2.211319 9 O px
196 2.123954 8 C py 225 1.979195 9 O py
Vector 365 Occ=0.000000D+00 E= 7.381968D+00
MO Center= -9.7D-01, 2.4D+00, -1.6D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.572132 3 O s 10 2.863993 1 O s
43 2.480203 2 N s 198 2.195892 8 C s
256 -2.163001 10 C s 70 -1.759852 3 O py
39 -1.639920 2 N s 281 -1.642584 11 C s
101 1.463700 4 C s 35 -1.412066 2 N s
Vector 366 Occ=0.000000D+00 E= 7.383957D+00
MO Center= -5.2D-01, -2.6D+00, 5.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.243172 14 O s 339 3.078438 13 O s
314 2.724798 12 N s 155 2.207937 6 C s
126 -1.874178 5 C s 312 1.874814 12 N py
198 -1.649595 8 C s 194 -1.518791 8 C s
310 -1.507824 12 N s 223 -1.379520 9 O s
Vector 367 Occ=0.000000D+00 E= 7.433216D+00
MO Center= -5.8D-01, -2.1D+00, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.924694 13 O s 368 -3.860856 14 O s
313 -2.647896 12 N pz 311 -2.407223 12 N px
68 1.688033 3 O s 10 -1.334815 1 O s
41 -1.221831 2 N py 342 -1.178974 13 O pz
252 1.147087 10 C s 369 -1.148333 14 O px
Vector 368 Occ=0.000000D+00 E= 7.452175D+00
MO Center= -1.0D+00, 1.6D+00, -1.5D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.059322 1 O s 68 -4.044636 3 O s
99 -3.483751 4 C py 41 3.439251 2 N py
281 -3.265734 11 C s 97 2.714237 4 C s
42 2.596330 2 N pz 283 -2.431982 11 C py
13 1.770592 1 O pz 155 1.735308 6 C s
Vector 369 Occ=0.000000D+00 E= 8.568259D+00
MO Center= -3.8D-01, 1.1D-01, -2.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.430488 11 C s 281 3.385829 11 C s
97 3.364270 4 C s 93 3.314373 4 C s
248 2.860842 10 C s 252 2.489378 10 C s
43 -2.474520 2 N s 289 -2.311674 11 C dxx
294 -2.314205 11 C dzz 292 -2.237868 11 C dyy
Vector 370 Occ=0.000000D+00 E= 8.648001D+00
MO Center= 7.6D-01, 1.2D+00, 9.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.858826 5 C s 151 4.451815 6 C s
155 4.046951 6 C s 126 3.559376 5 C s
101 2.464426 4 C s 159 -2.445668 6 C s
137 -2.159451 5 C dyy 139 -2.153037 5 C dzz
134 -2.142096 5 C dxx 168 -2.148859 6 C dzz
Vector 371 Occ=0.000000D+00 E= 8.800196D+00
MO Center= -5.2D-02, 1.6D-01, 6.5D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.779567 4 C s 252 -5.781350 10 C s
248 -4.258120 10 C s 93 4.132159 4 C s
314 3.162135 12 N s 43 -2.486252 2 N s
260 2.189954 10 C dxx 263 2.183600 10 C dyy
265 2.194423 10 C dzz 105 -2.153833 4 C dxx
Vector 372 Occ=0.000000D+00 E= 8.851086D+00
MO Center= 1.4D+00, -3.2D-01, 8.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.571636 8 C s 190 5.774440 8 C s
198 -3.020884 8 C s 202 -2.966873 8 C dxx
205 -2.945847 8 C dyy 207 -2.933145 8 C dzz
159 -2.699797 6 C s 208 -2.642495 8 C dxx
211 -2.533038 8 C dyy 213 -2.538836 8 C dzz
Vector 373 Occ=0.000000D+00 E= 8.947275D+00
MO Center= 7.9D-01, 8.8D-01, 8.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.155259 6 C s 126 -6.433165 5 C s
159 -4.642698 6 C s 194 -3.641977 8 C s
151 3.532910 6 C s 122 -3.296541 5 C s
256 2.375185 10 C s 281 2.281485 11 C s
101 2.196231 4 C s 169 -2.182063 6 C dxx
Vector 374 Occ=0.000000D+00 E= 9.015880D+00
MO Center= -2.1D-01, 2.3D-01, -8.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.432077 11 C s 97 -8.302738 4 C s
252 -6.954754 10 C s 126 4.307157 5 C s
277 3.474607 11 C s 155 -3.303988 6 C s
43 2.870300 2 N s 93 -2.829001 4 C s
248 -2.780808 10 C s 194 2.686658 8 C s
Vector 375 Occ=0.000000D+00 E= 1.270606D+01
MO Center= -7.6D-01, 8.8D-01, -8.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.049253 2 N s 35 5.836556 2 N s
306 -3.638751 12 N s 310 -3.653219 12 N s
47 -2.760067 2 N dxx 50 -2.739108 2 N dyy
52 -2.750009 2 N dzz 198 2.282938 8 C s
53 -2.248047 2 N dxx 56 -2.245030 2 N dyy
Vector 376 Occ=0.000000D+00 E= 1.271685D+01
MO Center= -5.1D-01, -1.1D+00, -4.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.197353 12 N s 306 5.787422 12 N s
39 4.141025 2 N s 35 3.546475 2 N s
318 -2.746184 12 N dxx 321 -2.757060 12 N dyy
323 -2.747209 12 N dzz 256 2.454906 10 C s
324 -2.282792 12 N dxx 327 -2.282032 12 N dyy
Vector 377 Occ=0.000000D+00 E= 1.779313D+01
MO Center= 1.5D-01, -1.1D+00, 1.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.812708 12 N s 223 -4.391520 9 O s
219 -4.150686 9 O s 364 4.001057 14 O s
43 -3.716993 2 N s 368 3.572059 14 O s
335 3.286970 13 O s 339 3.303019 13 O s
6 -2.801995 1 O s 343 -2.813881 13 O s
Vector 378 Occ=0.000000D+00 E= 1.781286D+01
MO Center= 6.6D-01, -1.8D+00, 6.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 5.975689 12 N s 223 5.278353 9 O s
219 4.915988 9 O s 364 3.866876 14 O s
335 3.737252 13 O s 368 3.716955 14 O s
339 3.412629 13 O s 372 -3.134936 14 O s
43 3.088804 2 N s 343 -2.978986 13 O s
Vector 379 Occ=0.000000D+00 E= 1.783661D+01
MO Center= -1.9D-01, 1.2D+00, -1.0D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.195840 2 N s 101 -5.182577 4 C s
6 4.834939 1 O s 10 4.681830 1 O s
159 4.430899 6 C s 223 -4.192683 9 O s
64 4.106599 3 O s 68 3.948025 3 O s
72 -3.886467 3 O s 219 -3.863508 9 O s
Vector 380 Occ=0.000000D+00 E= 1.801339D+01
MO Center= -8.5D-01, 8.5D-01, -9.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.421736 3 O s 14 -5.309595 1 O s
68 -5.283459 3 O s 64 -4.638901 3 O s
10 4.545925 1 O s 343 4.123752 13 O s
6 3.994623 1 O s 45 -3.773762 2 N py
159 -3.760977 6 C s 372 -3.719306 14 O s
Vector 381 Occ=0.000000D+00 E= 1.803596D+01
MO Center= -6.4D-01, -1.1D+00, -6.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.802625 13 O s 372 -5.941191 14 O s
339 -5.341707 13 O s 72 -4.795260 3 O s
368 4.696536 14 O s 335 -4.552395 13 O s
14 4.254618 1 O s 364 4.058454 14 O s
317 -3.875992 12 N pz 198 -3.848484 8 C s
Vector 382 Occ=0.000000D+00 E= 3.489262D+01
MO Center= 7.1D-01, 6.6D-01, 7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.462717 4 C s 159 -4.451815 6 C s
155 4.288118 6 C s 151 3.661447 6 C s
314 -3.492567 12 N s 126 3.375022 5 C s
194 3.314898 8 C s 122 3.138483 5 C s
147 -2.705343 6 C s 43 -2.655462 2 N s
Vector 383 Occ=0.000000D+00 E= 3.562672D+01
MO Center= 3.6D-01, -3.7D-01, 1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.429323 8 C s 277 -4.759519 11 C s
281 -4.686219 11 C s 252 -3.643482 10 C s
190 3.116876 8 C s 198 -3.028694 8 C s
273 3.034407 11 C s 186 -2.854307 8 C s
211 -2.382675 8 C dyy 208 -2.218146 8 C dxx
Vector 384 Occ=0.000000D+00 E= 3.573011D+01
MO Center= 4.8D-01, 6.7D-01, 5.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -5.560977 8 C s 126 5.425770 5 C s
198 4.506204 8 C s 122 3.959555 5 C s
281 -3.547535 11 C s 118 -3.031652 5 C s
159 2.936695 6 C s 190 -2.869699 8 C s
277 -2.878803 11 C s 130 -2.729420 5 C s
Vector 385 Occ=0.000000D+00 E= 3.585631D+01
MO Center= 8.6D-01, 4.2D-01, 8.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.942734 6 C s 159 -5.263183 6 C s
126 -4.908622 5 C s 252 -4.733126 10 C s
151 3.698208 6 C s 194 -3.461489 8 C s
147 -3.346715 6 C s 248 -3.182655 10 C s
101 2.728944 4 C s 169 -2.667455 6 C dxx
Vector 386 Occ=0.000000D+00 E= 3.612735D+01
MO Center= -1.8D-01, 5.9D-01, -7.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.498532 4 C s 252 -5.037586 10 C s
93 4.839020 4 C s 89 -3.722948 4 C s
43 -3.274440 2 N s 248 -3.183786 10 C s
111 -2.583962 4 C dxx 116 -2.486966 4 C dzz
114 -2.390540 4 C dyy 105 -2.320441 4 C dxx
Vector 387 Occ=0.000000D+00 E= 3.645221D+01
MO Center= 3.9D-03, 3.1D-01, 1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.283818 11 C s 97 -6.802190 4 C s
252 -6.506489 10 C s 126 4.444499 5 C s
277 3.413301 11 C s 248 -3.389793 10 C s
194 3.233161 8 C s 122 3.089983 5 C s
155 -3.103730 6 C s 93 -2.812949 4 C s
Vector 388 Occ=0.000000D+00 E= 5.108077D+01
MO Center= -6.8D-01, 2.3D-01, -6.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.216334 2 N s 310 -5.297340 12 N s
35 4.203552 2 N s 306 -3.580342 12 N s
31 -3.425752 2 N s 198 2.913611 8 C s
302 2.921920 12 N s 256 -2.630229 10 C s
53 -2.094803 2 N dxx 58 -2.072081 2 N dzz
Vector 389 Occ=0.000000D+00 E= 5.116728D+01
MO Center= -5.9D-01, -4.8D-01, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.431328 12 N s 39 5.742298 2 N s
306 4.145059 12 N s 35 3.508759 2 N s
302 -3.431039 12 N s 31 -2.927173 2 N s
256 2.515007 10 C s 327 -2.186619 12 N dyy
324 -2.105158 12 N dxx 329 -2.055946 12 N dzz
Vector 390 Occ=0.000000D+00 E= 6.750892D+01
MO Center= -5.5D-01, -1.7D+00, 8.0D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.034648 12 N s 368 4.727922 14 O s
339 3.841749 13 O s 372 -3.783949 14 O s
364 3.509817 14 O s 43 -3.488386 2 N s
343 -3.485617 13 O s 256 -2.985996 10 C s
360 -2.919915 14 O s 335 2.706544 13 O s
Vector 391 Occ=0.000000D+00 E= 6.754046D+01
MO Center= 1.5D+00, -1.2D+00, 7.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.802937 9 O s 314 4.691054 12 N s
219 4.232839 9 O s 43 3.888026 2 N s
215 -3.627188 9 O s 198 3.438596 8 C s
343 -2.636512 13 O s 339 2.534710 13 O s
155 -2.491642 6 C s 214 2.258618 9 O s
Vector 392 Occ=0.000000D+00 E= 6.771580D+01
MO Center= -4.0D-01, 1.1D+00, -1.1D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.146220 2 N s 101 -5.657220 4 C s
10 4.932842 1 O s 159 4.769786 6 C s
14 -4.112090 1 O s 72 -3.935737 3 O s
223 -3.818411 9 O s 68 3.793663 3 O s
6 3.450845 1 O s 103 -3.281801 4 C py
Vector 393 Occ=0.000000D+00 E= 6.835075D+01
MO Center= -7.6D-01, 5.5D-01, -7.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.055500 3 O s 14 -5.444738 1 O s
68 -5.380359 3 O s 343 5.157237 13 O s
159 -4.603194 6 C s 372 -4.537044 14 O s
10 4.223032 1 O s 45 -4.086444 2 N py
339 -4.005876 13 O s 368 3.463571 14 O s
Vector 394 Occ=0.000000D+00 E= 6.846810D+01
MO Center= -6.2D-01, -7.3D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.440207 13 O s 372 -6.310182 14 O s
72 -6.007771 3 O s 339 -5.415451 13 O s
14 5.171565 1 O s 368 4.513939 14 O s
68 4.415153 3 O s 198 -4.373905 8 C s
317 -4.256109 12 N pz 45 3.989559 2 N py
center of mass
--------------
x = -0.02328016 y = -0.04036531 z = -0.02888832
moments of inertia (a.u.)
------------------
3434.493528809142 288.251751965764 -636.197276284463
288.251751965764 1649.887655071399 826.262800780629
-636.197276284463 826.262800780629 3417.886747648938
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.567977 0.206797 0.206797 0.154383
1 0 1 0 1.228568 0.559120 0.559120 0.110328
1 0 0 1 0.825434 0.349677 0.349677 0.126080
2 2 0 0 -55.843576 -236.122164 -236.122164 416.400752
2 1 1 0 2.803374 70.294562 70.294562 -137.785750
2 1 0 1 -3.058518 -164.490469 -164.490469 325.922421
2 0 2 0 -63.187954 -690.392749 -690.392749 1317.597543
2 0 1 1 8.014315 205.899822 205.899822 -403.785330
2 0 0 2 -56.442745 -240.794479 -240.794479 425.146213
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.666489 3.000536 -4.419508 0.000386 0.000634 0.000663
2 N -1.728494 4.006174 -2.590159 -0.000614 0.000913 -0.001091
3 O -1.383996 6.253292 -2.291445 -0.000387 -0.000914 -0.000315
4 C -0.961485 2.348431 -0.529583 0.000326 -0.001087 0.000171
5 C 0.694457 3.289325 1.470391 0.000496 0.002101 0.000430
6 C 2.477952 1.721429 2.360468 0.000896 0.000792 0.000973
7 H 3.952750 2.366444 3.618444 -0.000329 -0.000091 -0.000233
8 C 2.736046 -0.967121 1.522057 0.002417 -0.001290 0.001623
9 O 4.478970 -2.281513 2.087938 -0.000567 0.000498 -0.000415
10 C 0.346868 -1.963128 0.166072 -0.000795 0.001153 -0.001270
11 C -1.060922 -0.137192 -0.712290 -0.001276 -0.000745 -0.000879
12 N -0.655200 -4.455103 0.875131 -0.000543 -0.001903 0.000778
13 O 0.309381 -5.512366 2.651604 -0.000745 0.000330 -0.001153
14 O -2.380343 -5.227729 -0.415031 0.000749 0.000155 0.000682
15 H 0.629823 5.278170 1.941673 -0.000014 -0.000545 0.000035
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 74.01 |
----------------------------------------
| WALL | 0.04 | 74.55 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -714.57262843 -8.1D-04 0.00225 0.00057 0.01132 0.03198 1725.0
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 1.21107 -0.00097
2 Stretch 2 3 1.21336 -0.00100
3 Stretch 2 4 1.45715 0.00111
4 Stretch 4 5 1.46146 0.00174
5 Stretch 4 11 1.31993 0.00073
6 Stretch 5 6 1.34200 0.00088
7 Stretch 5 15 1.08214 -0.00052
8 Stretch 6 7 1.08107 -0.00041
9 Stretch 6 8 1.49654 0.00115
10 Stretch 8 9 1.19337 -0.00083
11 Stretch 8 10 1.54633 0.00225
12 Stretch 10 11 1.30562 0.00038
13 Stretch 10 12 1.47001 0.00155
14 Stretch 12 13 1.20718 -0.00136
15 Stretch 12 14 1.21106 -0.00100
16 Bend 1 2 3 126.60897 -0.00021
17 Bend 1 2 4 116.60142 0.00008
18 Bend 2 4 5 120.25302 -0.00011
19 Bend 2 4 11 122.27677 -0.00027
20 Bend 3 2 4 116.78618 0.00013
21 Bend 4 5 6 117.72380 -0.00001
22 Bend 4 5 15 118.63855 0.00007
23 Bend 4 11 10 133.52418 -0.00020
24 Bend 5 4 11 114.61051 0.00042
25 Bend 5 6 7 121.91146 0.00008
26 Bend 5 6 8 123.22209 -0.00020
27 Bend 6 5 15 122.86304 -0.00003
28 Bend 6 8 9 123.38328 0.00011
29 Bend 6 8 10 112.76729 -0.00016
30 Bend 7 6 8 114.63439 0.00012
31 Bend 8 10 11 112.30078 0.00023
32 Bend 8 10 12 118.83264 -0.00006
33 Bend 9 8 10 123.34554 0.00007
34 Bend 10 12 13 117.51594 0.00019
35 Bend 10 12 14 115.52302 0.00004
36 Bend 11 10 12 123.29351 -0.00016
37 Bend 13 12 14 126.96087 -0.00023
38 Torsion 1 2 4 5 165.77901 0.00010
39 Torsion 1 2 4 11 5.96068 -0.00012
40 Torsion 2 4 5 6 -141.25224 -0.00012
41 Torsion 2 4 5 15 28.96099 0.00003
42 Torsion 2 4 11 10 145.15484 0.00019
43 Torsion 3 2 4 5 -14.84974 0.00003
44 Torsion 3 2 4 11 -174.66807 -0.00019
45 Torsion 4 5 6 7 170.18604 0.00017
46 Torsion 4 5 6 8 -3.97983 0.00016
47 Torsion 4 11 10 8 -5.66739 0.00010
48 Torsion 4 11 10 12 147.57742 0.00013
49 Torsion 5 4 11 10 -15.71054 0.00007
50 Torsion 5 6 8 9 171.29334 -0.00000
51 Torsion 5 6 8 10 -16.61648 0.00019
52 Torsion 6 5 4 11 20.03446 -0.00004
53 Torsion 6 8 10 11 20.90875 -0.00010
54 Torsion 6 8 10 12 -133.65285 -0.00010
55 Torsion 7 6 5 15 0.41658 0.00000
56 Torsion 7 6 8 9 -3.25961 -0.00001
57 Torsion 7 6 8 10 168.83057 0.00018
58 Torsion 8 6 5 15 -173.74929 -0.00000
59 Torsion 8 10 12 13 6.52685 0.00001
60 Torsion 8 10 12 14 -173.33466 0.00005
61 Torsion 9 8 10 11 -166.99763 0.00009
62 Torsion 9 8 10 12 38.44078 0.00010
63 Torsion 11 4 5 15 -169.75231 0.00010
64 Torsion 11 10 12 13 -145.08460 -0.00009
65 Torsion 11 10 12 14 35.05389 -0.00005
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 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 : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37751E-06
Largest S eigenvalue : 5.40258E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.38D-06 1.63D-06 5.40D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Time after variat. SCF: 1730.0
Time prior to 1st pass: 1730.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250246
Stack Space remaining (MW): 62.26 62256748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -714.5726295841 -1.46D+03 1.23D-04 2.65D-04 1760.9
d= 0,ls=0.0,diis 2 -714.5726629896 -3.34D-05 2.18D-05 2.91D-05 1792.4
d= 0,ls=0.0,diis 3 -714.5726573666 5.62D-06 1.58D-05 8.04D-05 1823.1
d= 0,ls=0.0,diis 4 -714.5726659252 -8.56D-06 4.73D-06 4.54D-06 1854.5
d= 0,ls=0.0,diis 5 -714.5726663139 -3.89D-07 1.88D-06 8.76D-07 1885.1
Total DFT energy = -714.572666313853
One electron energy = -2461.884592914320
Coulomb energy = 1086.582339640783
Exchange-Corr. energy = -89.070743123543
Nuclear repulsion energy = 749.800330083228
Numeric. integr. density = 92.000003769187
Total iterative time = 155.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.928426D+01
MO Center= -7.3D-01, 3.3D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552764 3 O s 60 0.464465 3 O s
72 -0.049698 3 O s 68 0.037797 3 O s
43 0.036515 2 N s 101 -0.034464 4 C s
159 0.030786 6 C s
Vector 2 Occ=2.000000D+00 E=-1.928248D+01
MO Center= -1.4D+00, 1.6D+00, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552757 1 O s 2 0.464503 1 O s
14 -0.041656 1 O s 10 0.036455 1 O s
43 0.032373 2 N s
Vector 3 Occ=2.000000D+00 E=-1.927797D+01
MO Center= 2.4D+00, -1.2D+00, 1.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552733 9 O s 215 0.464535 9 O s
223 0.037704 9 O s
Vector 4 Occ=2.000000D+00 E=-1.927783D+01
MO Center= 1.7D-01, -2.9D+00, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552747 13 O s 331 0.464471 13 O s
343 -0.047866 13 O s 339 0.037387 13 O s
314 0.036198 12 N s
Vector 5 Occ=2.000000D+00 E=-1.927549D+01
MO Center= -1.3D+00, -2.8D+00, -2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552756 14 O s 360 0.464513 14 O s
372 -0.041694 14 O s 368 0.035709 14 O s
314 0.026738 12 N s
Vector 6 Occ=2.000000D+00 E=-1.467090D+01
MO Center= -9.1D-01, 2.1D+00, -1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559289 2 N s 31 0.459265 2 N s
39 0.043256 2 N s
Vector 7 Occ=2.000000D+00 E=-1.466700D+01
MO Center= -3.5D-01, -2.4D+00, 4.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.559293 12 N s 302 0.459266 12 N s
310 0.042849 12 N s
Vector 8 Occ=2.000000D+00 E=-1.039457D+01
MO Center= 1.4D+00, -5.1D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565139 8 C s 186 0.455173 8 C s
194 0.054994 8 C s 190 0.025040 8 C s
Vector 9 Occ=2.000000D+00 E=-1.035887D+01
MO Center= -5.1D-01, 1.2D+00, -2.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564828 4 C s 89 0.454456 4 C s
97 0.063294 4 C s 93 0.031104 4 C s
Vector 10 Occ=2.000000D+00 E=-1.035349D+01
MO Center= 1.8D-01, -1.0D+00, 8.7D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.564276 10 C s 244 0.454125 10 C s
252 0.053971 10 C s 248 0.030790 10 C s
272 0.030825 11 C s
Vector 11 Occ=2.000000D+00 E=-1.034284D+01
MO Center= -5.6D-01, -7.3D-02, -3.7D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.563863 11 C s 273 0.453898 11 C s
281 0.053206 11 C s 277 0.035712 11 C s
243 -0.031091 10 C s 159 -0.029472 6 C s
Vector 12 Occ=2.000000D+00 E=-1.032185D+01
MO Center= 3.7D-01, 1.7D+00, 7.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564803 5 C s 118 0.454711 5 C s
126 0.045927 5 C s 122 0.031073 5 C s
198 0.026059 8 C s
Vector 13 Occ=2.000000D+00 E=-1.030761D+01
MO Center= 1.3D+00, 9.1D-01, 1.2D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564790 6 C s 147 0.454765 6 C s
155 0.048710 6 C s 159 -0.036614 6 C s
101 0.028897 4 C s 151 0.028455 6 C s
Vector 14 Occ=2.000000D+00 E=-1.317124D+00
MO Center= -9.8D-01, 2.3D+00, -1.6D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.400401 2 N s 6 0.262908 1 O s
64 0.263858 3 O s 10 0.145726 1 O s
68 0.145311 3 O s 31 -0.140809 2 N s
39 0.123896 2 N s 30 -0.093407 2 N s
2 -0.090212 1 O s 60 -0.090498 3 O s
Vector 15 Occ=2.000000D+00 E=-1.312270D+00
MO Center= -4.3D-01, -2.6D+00, 5.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.402148 12 N s 335 0.268031 13 O s
364 0.260177 14 O s 339 0.144190 13 O s
368 0.141850 14 O s 302 -0.140940 12 N s
310 0.122610 12 N s 301 -0.093500 12 N s
331 -0.091706 13 O s 360 -0.089126 14 O s
Vector 16 Occ=2.000000D+00 E=-1.156985D+00
MO Center= 2.0D+00, -1.0D+00, 9.9D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.472688 9 O s 223 0.298793 9 O s
190 0.222063 8 C s 215 -0.160859 9 O s
214 -0.104383 9 O s 186 -0.097470 8 C s
220 -0.089223 9 O px 194 0.088439 8 C s
191 0.077540 8 C px 364 -0.068926 14 O s
Vector 17 Occ=2.000000D+00 E=-1.139814D+00
MO Center= -1.0D+00, 2.3D+00, -1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.354069 1 O s 64 -0.354968 3 O s
68 -0.242134 3 O s 10 0.239761 1 O s
37 -0.172824 2 N py 2 -0.120120 1 O s
60 0.120531 3 O s 33 -0.118943 2 N py
38 -0.113385 2 N pz 66 0.086970 3 O py
Vector 18 Occ=2.000000D+00 E=-1.134390D+00
MO Center= -4.0D-01, -2.6D+00, 5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.351872 13 O s 364 -0.350666 14 O s
339 0.230412 13 O s 368 -0.227443 14 O s
309 0.162536 12 N pz 307 0.141424 12 N px
331 -0.119017 13 O s 360 0.118575 14 O s
305 0.112161 12 N pz 303 0.097628 12 N px
Vector 19 Occ=2.000000D+00 E=-9.832440D-01
MO Center= -3.4D-02, 4.8D-01, 3.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.276881 4 C s 277 0.263261 11 C s
248 0.206372 10 C s 122 0.191210 5 C s
151 0.126118 6 C s 89 -0.100200 4 C s
273 -0.096551 11 C s 190 0.090019 8 C s
223 -0.085596 9 O s 219 -0.081835 9 O s
Vector 20 Occ=2.000000D+00 E=-8.996446D-01
MO Center= -1.5D-01, -2.8D-01, 2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.320608 10 C s 93 -0.207613 4 C s
122 -0.153849 5 C s 308 0.133433 12 N py
364 -0.117672 14 O s 244 -0.115029 10 C s
306 0.113956 12 N s 314 -0.113867 12 N s
335 -0.106691 13 O s 198 0.093856 8 C s
Vector 21 Occ=2.000000D+00 E=-8.629356D-01
MO Center= 4.0D-01, 1.1D+00, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.319130 6 C s 122 0.218551 5 C s
93 -0.166969 4 C s 277 -0.136440 11 C s
35 -0.125960 2 N s 190 0.120034 8 C s
147 -0.117179 6 C s 6 0.115348 1 O s
155 0.111398 6 C s 43 0.105615 2 N s
Vector 22 Occ=2.000000D+00 E=-7.878978D-01
MO Center= -3.0D-01, -3.3D-01, -3.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.256314 11 C s 306 -0.215639 12 N s
250 0.153673 10 C py 335 0.152278 13 O s
35 -0.150725 2 N s 308 -0.142786 12 N py
364 0.137438 14 O s 95 -0.134399 4 C py
339 0.133125 13 O s 314 0.129946 12 N s
Vector 23 Occ=2.000000D+00 E=-7.434181D-01
MO Center= 3.8D-01, 6.9D-01, 2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.263623 8 C s 122 -0.229547 5 C s
35 0.192729 2 N s 219 -0.147069 9 O s
151 0.137586 6 C s 6 -0.133894 1 O s
223 -0.126280 9 O s 10 -0.114896 1 O s
126 -0.113187 5 C s 64 -0.112477 3 O s
Vector 24 Occ=2.000000D+00 E=-6.735196D-01
MO Center= 2.1D-01, 3.7D-02, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.196336 12 N s 248 -0.178215 10 C s
151 0.175840 6 C s 122 -0.170207 5 C s
364 -0.144869 14 O s 256 0.141759 10 C s
368 -0.137819 14 O s 95 -0.134730 4 C py
277 0.131448 11 C s 335 -0.125013 13 O s
Vector 25 Occ=2.000000D+00 E=-6.601225D-01
MO Center= 3.1D-01, 1.0D-01, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.238810 8 C s 277 -0.165928 11 C s
93 0.162607 4 C s 35 -0.155167 2 N s
249 0.145455 10 C px 279 0.134735 11 C py
223 -0.127906 9 O s 219 -0.124535 9 O s
151 -0.121829 6 C s 6 0.120142 1 O s
Vector 26 Occ=2.000000D+00 E=-6.255658D-01
MO Center= -7.1D-01, 1.2D+00, -9.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.217137 3 O s 64 0.201241 3 O s
6 0.191593 1 O s 10 0.188158 1 O s
35 -0.185682 2 N s 38 0.146040 2 N pz
66 0.136213 3 O py 8 -0.131718 1 O py
339 0.127922 13 O s 335 0.126505 13 O s
Vector 27 Occ=2.000000D+00 E=-6.121911D-01
MO Center= -5.3D-01, -1.2D+00, -4.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.201067 14 O s 364 0.195108 14 O s
339 0.146488 13 O s 306 -0.143646 12 N s
367 -0.140994 14 O pz 335 0.137442 13 O s
307 0.130428 12 N px 308 0.130887 12 N py
336 0.127879 13 O px 256 -0.121215 10 C s
Vector 28 Occ=2.000000D+00 E=-6.044434D-01
MO Center= -7.9D-01, 1.5D+00, -1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.274910 2 N px 32 0.173893 2 N px
40 0.169068 2 N px 7 0.151533 1 O px
65 0.149257 3 O px 198 0.145347 8 C s
38 -0.126916 2 N pz 287 0.113353 11 C py
11 0.108622 1 O px 69 0.107793 3 O px
Vector 29 Occ=2.000000D+00 E=-5.990493D-01
MO Center= -3.1D-01, -1.1D+00, 2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.386673 6 C s 101 -0.259633 4 C s
308 -0.194280 12 N py 252 0.164386 10 C s
256 -0.163800 10 C s 103 -0.142159 4 C py
307 0.136639 12 N px 309 -0.136033 12 N pz
338 -0.128961 13 O pz 365 0.123553 14 O px
Vector 30 Occ=2.000000D+00 E=-5.838625D-01
MO Center= -2.2D-01, 2.0D-01, -1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.214700 8 C s 309 -0.167211 12 N pz
68 -0.164649 3 O s 10 0.150571 1 O s
37 0.142894 2 N py 64 -0.140002 3 O s
66 -0.136622 3 O py 130 -0.133055 5 C s
6 0.130075 1 O s 339 0.128333 13 O s
Vector 31 Occ=2.000000D+00 E=-5.670659D-01
MO Center= -5.8D-01, -6.6D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.274677 6 C s 339 0.195863 13 O s
101 -0.190077 4 C s 368 -0.186233 14 O s
335 0.167172 13 O s 10 -0.166021 1 O s
364 -0.156866 14 O s 309 -0.149772 12 N pz
68 0.145310 3 O s 66 0.135419 3 O py
Vector 32 Occ=2.000000D+00 E=-5.535184D-01
MO Center= 3.7D-01, -1.1D-01, 3.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.138970 9 O py 124 0.128237 5 C py
307 0.124724 12 N px 159 -0.120531 6 C s
368 0.118479 14 O s 256 0.115919 10 C s
10 -0.107291 1 O s 152 0.107341 6 C px
123 -0.106638 5 C px 219 -0.105210 9 O s
Vector 33 Occ=2.000000D+00 E=-5.493062D-01
MO Center= 8.8D-01, 1.4D-01, 5.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.180806 9 O px 219 0.177970 9 O s
223 0.176319 9 O s 192 0.136814 8 C py
216 0.126781 9 O px 224 0.123520 9 O px
124 -0.120752 5 C py 101 -0.105877 4 C s
190 -0.102720 8 C s 389 -0.101231 15 H s
Vector 34 Occ=2.000000D+00 E=-5.099568D-01
MO Center= 1.4D+00, -1.5D-01, 9.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.189937 8 C px 223 -0.169065 9 O s
221 0.166302 9 O py 222 -0.154505 9 O pz
124 -0.129679 5 C py 187 0.124852 8 C px
219 -0.120418 9 O s 154 -0.119697 6 C pz
217 0.115173 9 O py 226 -0.114535 9 O pz
Vector 35 Occ=2.000000D+00 E=-4.907789D-01
MO Center= 1.5D+00, -3.8D-01, 7.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.205494 8 C pz 220 -0.191186 9 O px
222 0.174601 9 O pz 226 0.148008 9 O pz
152 -0.139353 6 C px 224 -0.136617 9 O px
189 0.131983 8 C pz 216 -0.130353 9 O px
197 0.122827 8 C pz 218 0.114467 9 O pz
Vector 36 Occ=2.000000D+00 E=-4.772721D-01
MO Center= 9.3D-01, 1.1D+00, 9.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.166770 7 H s 192 -0.144091 8 C py
389 -0.132687 15 H s 175 0.127134 7 H s
124 -0.123817 5 C py 154 0.119430 6 C pz
256 -0.118017 10 C s 93 0.113818 4 C s
220 -0.109257 9 O px 125 -0.106008 5 C pz
Vector 37 Occ=2.000000D+00 E=-4.293388D-01
MO Center= 3.1D-01, 2.6D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.331046 8 C s 130 -0.215141 5 C s
101 0.188675 4 C s 222 0.185005 9 O pz
159 -0.168400 6 C s 94 0.166341 4 C px
226 0.155528 9 O pz 98 0.154214 4 C px
280 -0.139483 11 C pz 102 0.138100 4 C px
Vector 38 Occ=2.000000D+00 E=-3.768997D-01
MO Center= -4.9D-01, 1.3D+00, -6.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.235690 3 O pz 71 0.216825 3 O pz
63 0.160724 3 O pz 65 0.143578 3 O px
9 0.142313 1 O pz 69 0.130862 3 O px
97 -0.124650 4 C s 336 0.116613 13 O px
280 0.115451 11 C pz 159 0.112361 6 C s
Vector 39 Occ=2.000000D+00 E=-3.736062D-01
MO Center= 1.2D-01, -1.6D+00, 3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.244923 14 O py 370 0.219989 14 O py
252 -0.214065 10 C s 256 -0.212099 10 C s
159 0.178428 6 C s 221 -0.177034 9 O py
362 0.168105 14 O py 225 -0.155207 9 O py
257 -0.150022 10 C px 281 0.147804 11 C s
Vector 40 Occ=2.000000D+00 E=-3.713962D-01
MO Center= -7.4D-01, 1.7D+00, -1.2D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.255507 1 O px 11 0.223878 1 O px
65 -0.223040 3 O px 69 -0.199129 3 O px
67 0.181164 3 O pz 3 0.172083 1 O px
71 0.161973 3 O pz 61 -0.149270 3 O px
63 0.122262 3 O pz 126 -0.097082 5 C s
Vector 41 Occ=2.000000D+00 E=-3.645365D-01
MO Center= -4.7D-01, -5.4D-01, -1.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.160731 13 O px 367 0.161363 14 O pz
281 0.149075 11 C s 371 0.142871 14 O pz
340 0.138147 13 O px 8 0.126912 1 O py
9 -0.127387 1 O pz 365 -0.122347 14 O px
159 0.120920 6 C s 337 -0.121512 13 O py
Vector 42 Occ=2.000000D+00 E=-3.617564D-01
MO Center= -7.2D-01, -6.4D-01, -5.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.319251 8 C s 8 0.208436 1 O py
130 -0.205373 5 C s 337 0.202118 13 O py
12 0.191421 1 O py 341 0.182317 13 O py
365 0.173569 14 O px 9 -0.149333 1 O pz
369 0.147863 14 O px 4 0.141550 1 O py
Vector 43 Occ=2.000000D+00 E=-3.529654D-01
MO Center= -5.1D-01, 3.4D-01, -4.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.240628 3 O pz 71 0.220506 3 O pz
8 0.213481 1 O py 336 -0.197808 13 O px
12 0.185020 1 O py 340 -0.172201 13 O px
63 0.163418 3 O pz 4 0.145826 1 O py
337 -0.141651 13 O py 341 -0.135194 13 O py
Vector 44 Occ=2.000000D+00 E=-3.491221D-01
MO Center= 4.0D-01, -2.3D-01, 2.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.186810 9 O py 225 0.165056 9 O py
125 0.139280 5 C pz 154 0.130432 6 C pz
8 0.129617 1 O py 217 0.125901 9 O py
336 0.123562 13 O px 278 0.120179 11 C px
366 0.120618 14 O py 12 0.118202 1 O py
Vector 45 Occ=2.000000D+00 E=-3.407800D-01
MO Center= -4.2D-01, -1.5D+00, 9.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.245411 14 O py 370 0.230909 14 O py
367 -0.193871 14 O pz 371 -0.169670 14 O pz
362 0.165476 14 O py 256 -0.160389 10 C s
257 -0.157881 10 C px 341 -0.131539 13 O py
363 -0.132076 14 O pz 337 -0.126095 13 O py
Vector 46 Occ=2.000000D+00 E=-3.107633D-01
MO Center= 4.6D-01, -6.8D-02, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.188763 9 O pz 226 0.167889 9 O pz
94 -0.154384 4 C px 278 -0.149787 11 C px
249 0.135004 10 C px 218 0.127527 9 O pz
98 -0.124445 4 C px 282 -0.119198 11 C px
96 0.117230 4 C pz 100 0.111805 4 C pz
Vector 47 Occ=0.000000D+00 E=-1.931045D-01
MO Center= 7.9D-02, 2.8D-02, 1.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.264495 6 C s 314 -0.236597 12 N s
101 -0.196880 4 C s 278 -0.196775 11 C px
281 0.192578 11 C s 282 -0.188933 11 C px
198 -0.160879 8 C s 280 -0.149983 11 C pz
284 -0.136501 11 C pz 104 -0.134851 4 C pz
Vector 48 Occ=0.000000D+00 E=-1.173813D-01
MO Center= -6.3D-01, 5.8D-01, -7.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.364097 6 C s 40 -0.267504 2 N px
257 -0.247620 10 C px 256 -0.245134 10 C s
36 -0.243591 2 N px 11 0.197890 1 O px
69 0.198806 3 O px 284 -0.191401 11 C pz
198 0.189038 8 C s 65 0.178161 3 O px
Vector 49 Occ=0.000000D+00 E=-1.124568D-01
MO Center= 1.9D-01, -5.4D-01, 3.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.499190 8 C s 256 -0.387532 10 C s
159 0.346280 6 C s 130 -0.300810 5 C s
257 -0.226402 10 C px 131 -0.202914 5 C px
259 -0.200430 10 C pz 197 -0.196145 8 C pz
252 -0.189527 10 C s 129 0.173545 5 C pz
Vector 50 Occ=0.000000D+00 E=-4.501122D-02
MO Center= 7.0D-02, -5.2D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.292357 5 C px 255 -0.277963 10 C pz
259 -0.271246 10 C pz 43 0.245415 2 N s
133 -0.226374 5 C pz 104 0.223332 4 C pz
162 0.224350 6 C pz 127 0.220772 5 C px
311 -0.216091 12 N px 158 0.210275 6 C pz
Vector 51 Occ=0.000000D+00 E=-3.530277D-02
MO Center= 4.0D-01, 6.1D-01, 2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.384453 8 C s 101 1.038275 4 C s
159 -0.958222 6 C s 130 -0.894790 5 C s
102 0.713072 4 C px 259 -0.694812 10 C pz
256 -0.649833 10 C s 314 0.627379 12 N s
257 -0.466751 10 C px 178 0.457772 7 H s
Vector 52 Occ=0.000000D+00 E=-1.052929D-02
MO Center= 1.1D+00, 2.3D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.357304 15 H s 178 1.978198 7 H s
132 -1.757196 5 C py 43 -1.432401 2 N s
160 -1.057037 6 C px 104 -1.012127 4 C pz
103 0.947615 4 C py 162 -0.950644 6 C pz
102 -0.821955 4 C px 130 -0.652526 5 C s
Vector 53 Occ=0.000000D+00 E= 1.511314D-02
MO Center= 5.9D-01, 8.0D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.662474 2 N s 101 -2.561544 4 C s
103 -2.550192 4 C py 178 2.186887 7 H s
314 2.106434 12 N s 130 -1.860371 5 C s
104 1.351732 4 C pz 285 -1.254840 11 C s
72 -1.180469 3 O s 256 -1.130284 10 C s
Vector 54 Occ=0.000000D+00 E= 1.729242D-02
MO Center= 9.6D-01, 8.8D-01, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.498584 6 C s 101 -3.768174 4 C s
391 -3.121703 15 H s 178 2.903404 7 H s
132 2.870028 5 C py 103 -2.707508 4 C py
314 -2.149458 12 N s 160 -2.087846 6 C px
162 -1.944525 6 C pz 258 -1.809055 10 C py
Vector 55 Occ=0.000000D+00 E= 2.671327D-02
MO Center= 6.0D-01, 1.1D+00, 1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -3.442585 15 H s 178 3.349352 7 H s
159 2.771191 6 C s 132 2.547204 5 C py
256 -2.480908 10 C s 198 2.379738 8 C s
257 -2.295700 10 C px 160 -2.121685 6 C px
43 -1.668710 2 N s 161 -1.481394 6 C py
Vector 56 Occ=0.000000D+00 E= 3.845956D-02
MO Center= 3.5D-01, 8.5D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.494822 5 C pz 161 -1.295462 6 C py
199 -1.269247 8 C px 101 1.233537 4 C s
198 1.169483 8 C s 256 -1.170056 10 C s
257 -1.080601 10 C px 14 0.922408 1 O s
72 0.803167 3 O s 372 -0.784877 14 O s
Vector 57 Occ=0.000000D+00 E= 5.405714D-02
MO Center= 3.8D-02, -3.1D-01, 1.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.117168 8 C s 130 -8.964879 5 C s
258 -4.749433 10 C py 256 -3.500705 10 C s
103 -3.433643 4 C py 104 3.376736 4 C pz
287 3.343854 11 C py 43 3.296020 2 N s
161 2.947350 6 C py 102 2.741418 4 C px
Vector 58 Occ=0.000000D+00 E= 5.517615D-02
MO Center= -6.2D-01, 3.0D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.317934 6 C s 178 -2.429536 7 H s
43 -2.028993 2 N s 101 -2.038033 4 C s
391 2.012347 15 H s 14 1.994953 1 O s
161 1.771114 6 C py 314 -1.616237 12 N s
131 -1.605855 5 C px 372 1.533088 14 O s
Vector 59 Occ=0.000000D+00 E= 6.512925D-02
MO Center= 1.5D+00, 3.5D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.681199 4 C s 159 -10.159297 6 C s
198 7.775425 8 C s 133 4.088570 5 C pz
104 3.882131 4 C pz 131 3.884877 5 C px
199 -3.666822 8 C px 102 3.520754 4 C px
314 -3.197279 12 N s 130 -3.130097 5 C s
Vector 60 Occ=0.000000D+00 E= 7.128712D-02
MO Center= 3.6D-01, 4.2D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.352306 8 C s 256 -7.244976 10 C s
130 -6.813331 5 C s 259 -4.973408 10 C pz
257 -4.382211 10 C px 287 3.781305 11 C py
101 3.405371 4 C s 199 -2.755484 8 C px
285 -2.587927 11 C s 102 2.465531 4 C px
Vector 61 Occ=0.000000D+00 E= 7.933047D-02
MO Center= 4.5D-01, 6.4D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.657429 6 C s 43 3.374285 2 N s
256 2.734490 10 C s 161 2.320525 6 C py
201 2.300980 8 C pz 102 2.169436 4 C px
200 2.113818 8 C py 257 2.044337 10 C px
72 -1.850659 3 O s 14 -1.817685 1 O s
Vector 62 Occ=0.000000D+00 E= 9.886242D-02
MO Center= 2.1D-01, 1.1D+00, 5.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.281363 6 C s 132 6.385889 5 C py
391 -5.979074 15 H s 257 -4.589106 10 C px
314 -4.370547 12 N s 287 3.738251 11 C py
201 -3.229522 8 C pz 160 3.007335 6 C px
199 -2.923089 8 C px 286 2.927974 11 C px
Vector 63 Occ=0.000000D+00 E= 1.002052D-01
MO Center= 9.9D-01, 1.0D+00, 6.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.295054 6 C s 256 -8.067610 10 C s
200 -6.302759 8 C py 257 -5.953740 10 C px
178 5.345178 7 H s 259 -4.260122 10 C pz
104 -4.178239 4 C pz 43 -3.976052 2 N s
162 -3.866133 6 C pz 287 3.583725 11 C py
Vector 64 Occ=0.000000D+00 E= 1.030276D-01
MO Center= 9.7D-01, 6.3D-01, 6.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.766514 4 C s 198 3.359601 8 C s
133 3.100253 5 C pz 178 -3.110629 7 H s
131 2.938447 5 C px 200 -2.903915 8 C py
391 -2.245201 15 H s 287 2.096881 11 C py
227 -1.895441 9 O s 160 1.561002 6 C px
Vector 65 Occ=0.000000D+00 E= 1.126113D-01
MO Center= -8.8D-02, -4.2D-01, 9.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.483221 6 C s 101 -8.203407 4 C s
198 -6.854020 8 C s 103 -5.022053 4 C py
43 4.402997 2 N s 102 -3.808774 4 C px
130 3.768596 5 C s 200 -3.573602 8 C py
372 3.226656 14 O s 133 -3.078953 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.191675D-01
MO Center= 5.7D-01, 6.0D-01, 7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -11.320600 10 C s 198 11.041796 8 C s
259 -8.664062 10 C pz 314 7.679365 12 N s
257 -6.969906 10 C px 133 5.730813 5 C pz
101 5.445056 4 C s 200 -5.243157 8 C py
287 5.170424 11 C py 199 -5.089811 8 C px
Vector 67 Occ=0.000000D+00 E= 1.222397D-01
MO Center= 3.3D-01, 3.8D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -3.806975 10 C px 178 3.571632 7 H s
256 -3.462370 10 C s 259 -3.237683 10 C pz
132 3.213004 5 C py 161 -3.001456 6 C py
200 -2.888162 8 C py 314 2.821133 12 N s
288 2.762376 11 C pz 343 -2.543605 13 O s
Vector 68 Occ=0.000000D+00 E= 1.248163D-01
MO Center= 5.0D-02, 3.9D-01, 1.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.552923 4 C s 198 8.443361 8 C s
256 -7.410308 10 C s 259 -6.868007 10 C pz
102 5.186960 4 C px 103 5.183535 4 C py
131 5.040763 5 C px 159 -4.557144 6 C s
200 -4.309080 8 C py 286 -4.067770 11 C px
Vector 69 Occ=0.000000D+00 E= 1.301241D-01
MO Center= 4.1D-01, 4.0D-01, 6.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -18.101718 8 C s 159 17.193744 6 C s
101 -14.706586 4 C s 130 12.869644 5 C s
103 -8.639173 4 C py 43 8.476066 2 N s
314 -7.159095 12 N s 258 -5.245334 10 C py
133 -4.531817 5 C pz 131 -4.149867 5 C px
Vector 70 Occ=0.000000D+00 E= 1.334454D-01
MO Center= 8.4D-01, 1.7D+00, 1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.072727 6 C s 132 11.882387 5 C py
101 -9.725377 4 C s 391 -9.258014 15 H s
160 -8.756454 6 C px 178 8.095135 7 H s
198 6.177802 8 C s 102 -5.513498 4 C px
256 -5.526328 10 C s 257 -5.270693 10 C px
Vector 71 Occ=0.000000D+00 E= 1.348772D-01
MO Center= 2.4D-01, -9.2D-04, 7.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 6.018810 6 C py 130 -4.367275 5 C s
198 4.324014 8 C s 43 4.205434 2 N s
201 3.546376 8 C pz 199 3.480164 8 C px
160 -3.266301 6 C px 286 3.112783 11 C px
72 -2.883876 3 O s 101 -2.826789 4 C s
Vector 72 Occ=0.000000D+00 E= 1.452192D-01
MO Center= 1.5D-01, 2.7D-01, 6.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.815063 6 C s 256 -15.727864 10 C s
101 -14.642924 4 C s 198 8.622642 8 C s
314 7.349340 12 N s 257 -7.055011 10 C px
200 -6.742324 8 C py 130 -6.193509 5 C s
131 -5.460342 5 C px 259 -5.209170 10 C pz
Vector 73 Occ=0.000000D+00 E= 1.544943D-01
MO Center= 2.4D-01, 8.9D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.545001 6 C s 256 -16.697039 10 C s
198 14.765254 8 C s 200 -10.865374 8 C py
257 -8.964830 10 C px 199 -8.704410 8 C px
130 -6.818519 5 C s 201 -6.771800 8 C pz
131 -5.790608 5 C px 101 -5.716574 4 C s
Vector 74 Occ=0.000000D+00 E= 1.603564D-01
MO Center= 2.6D-01, 4.8D-01, 4.2D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.759545 6 C s 200 -9.406269 8 C py
257 -8.572969 10 C px 256 -8.208394 10 C s
201 -7.446995 8 C pz 72 6.139141 3 O s
45 -5.351999 2 N py 161 -4.991792 6 C py
104 4.753506 4 C pz 130 4.477013 5 C s
Vector 75 Occ=0.000000D+00 E= 1.646260D-01
MO Center= 2.1D-02, -3.8D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.842080 10 C s 159 -10.449587 6 C s
200 8.856129 8 C py 199 8.707494 8 C px
198 -8.644320 8 C s 43 -7.032412 2 N s
314 -6.768702 12 N s 285 6.330842 11 C s
372 5.855747 14 O s 161 5.717913 6 C py
Vector 76 Occ=0.000000D+00 E= 1.695233D-01
MO Center= -2.3D-01, 5.8D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.761630 4 C s 43 19.452562 2 N s
103 -17.568022 4 C py 257 17.137287 10 C px
198 -15.094120 8 C s 256 13.318834 10 C s
259 11.231804 10 C pz 133 -11.129621 5 C pz
131 -10.472516 5 C px 161 9.506656 6 C py
Vector 77 Occ=0.000000D+00 E= 1.759555D-01
MO Center= -1.7D-01, -1.3D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -19.967143 6 C s 101 18.339986 4 C s
104 12.784999 4 C pz 131 12.503837 5 C px
314 12.470802 12 N s 43 9.605128 2 N s
133 9.073919 5 C pz 160 7.847991 6 C px
161 -7.371136 6 C py 258 6.087216 10 C py
Vector 78 Occ=0.000000D+00 E= 1.836629D-01
MO Center= -3.5D-01, -9.8D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 51.377197 8 C s 130 -35.076390 5 C s
256 -18.188101 10 C s 257 -13.369381 10 C px
104 12.941296 4 C pz 43 12.051254 2 N s
259 -11.286911 10 C pz 101 10.689022 4 C s
287 8.926455 11 C py 285 -8.714017 11 C s
Vector 79 Occ=0.000000D+00 E= 1.867188D-01
MO Center= 1.3D-01, -3.3D-02, -4.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.130163 8 C s 130 -22.212144 5 C s
314 -15.471942 12 N s 101 13.118905 4 C s
258 -12.971747 10 C py 159 -11.618213 6 C s
287 9.572255 11 C py 257 -7.955907 10 C px
343 6.609114 13 O s 288 -6.048190 11 C pz
Vector 80 Occ=0.000000D+00 E= 1.919418D-01
MO Center= 3.9D-01, 2.7D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 64.434483 6 C s 101 -48.888150 4 C s
131 -24.594756 5 C px 103 -20.069855 4 C py
104 -19.600711 4 C pz 133 -16.669397 5 C pz
161 15.429360 6 C py 256 -15.033292 10 C s
160 -14.840471 6 C px 130 -14.401250 5 C s
Vector 81 Occ=0.000000D+00 E= 1.990032D-01
MO Center= -6.5D-02, 2.7D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.373037 8 C s 130 14.118699 5 C s
161 -14.113404 6 C py 133 10.277500 5 C pz
101 9.033429 4 C s 131 8.742850 5 C px
200 -8.616277 8 C py 160 8.020325 6 C px
314 -6.261118 12 N s 199 -5.782081 8 C px
Vector 82 Occ=0.000000D+00 E= 2.005294D-01
MO Center= 1.8D-01, 6.2D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 38.661763 6 C s 198 33.543576 8 C s
130 -21.674834 5 C s 101 -18.523962 4 C s
256 -15.955595 10 C s 131 -14.717167 5 C px
257 -13.759915 10 C px 161 12.695581 6 C py
133 -11.452379 5 C pz 259 -9.048672 10 C pz
Vector 83 Occ=0.000000D+00 E= 2.058633D-01
MO Center= 1.0D+00, -2.3D-02, 5.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 40.952459 6 C py 198 32.159844 8 C s
130 -31.758780 5 C s 200 28.281360 8 C py
256 26.747111 10 C s 257 22.090893 10 C px
131 -20.459738 5 C px 133 -18.342250 5 C pz
160 -18.050731 6 C px 201 17.443295 8 C pz
Vector 84 Occ=0.000000D+00 E= 2.100526D-01
MO Center= -7.2D-01, 2.5D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.021068 8 C s 130 -17.215165 5 C s
161 14.605034 6 C py 43 11.069690 2 N s
131 -11.030154 5 C px 101 -8.129140 4 C s
200 7.714004 8 C py 201 6.458567 8 C pz
259 -5.883515 10 C pz 160 -5.481299 6 C px
Vector 85 Occ=0.000000D+00 E= 2.208711D-01
MO Center= 1.5D-02, -8.9D-01, 8.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.073115 10 C s 257 16.597508 10 C px
259 14.133908 10 C pz 314 -12.336092 12 N s
161 11.486339 6 C py 200 11.044063 8 C py
159 -8.681635 6 C s 343 8.244244 13 O s
103 -8.140895 4 C py 315 -7.740602 12 N px
Vector 86 Occ=0.000000D+00 E= 2.337824D-01
MO Center= -2.0D-01, 1.1D-02, 1.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.981084 6 C s 101 -23.407954 4 C s
198 -14.624750 8 C s 256 -12.869019 10 C s
130 11.835774 5 C s 102 -9.600892 4 C px
200 -9.483434 8 C py 161 -8.974014 6 C py
257 -8.942783 10 C px 104 -8.617610 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.448605D-01
MO Center= -6.9D-01, 6.7D-01, -8.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 17.455105 6 C py 256 15.830369 10 C s
131 -14.594197 5 C px 101 -14.444676 4 C s
133 -14.283820 5 C pz 287 -11.870593 11 C py
200 11.285242 8 C py 257 11.209225 10 C px
314 -9.760944 12 N s 45 -7.134323 2 N py
Vector 88 Occ=0.000000D+00 E= 2.462188D-01
MO Center= 2.3D-02, 9.7D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.747608 6 C s 101 -33.777717 4 C s
43 15.975221 2 N s 131 -13.855787 5 C px
133 -12.920767 5 C pz 103 -11.326624 4 C py
161 9.091837 6 C py 102 -7.890196 4 C px
160 -7.643421 6 C px 256 -7.540890 10 C s
Vector 89 Occ=0.000000D+00 E= 2.516115D-01
MO Center= -1.9D-01, -2.7D-01, -5.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 36.760507 6 C s 256 -28.087157 10 C s
198 17.524046 8 C s 257 -17.591255 10 C px
101 -13.522546 4 C s 200 -13.032641 8 C py
287 11.304034 11 C py 132 9.196992 5 C py
259 -9.102688 10 C pz 314 8.565721 12 N s
Vector 90 Occ=0.000000D+00 E= 2.592694D-01
MO Center= -2.8D-01, 1.2D+00, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.118891 12 N s 132 -10.381541 5 C py
256 -10.000475 10 C s 391 7.900235 15 H s
159 7.585712 6 C s 101 -6.210074 4 C s
198 -6.169503 8 C s 259 -5.868263 10 C pz
285 -5.840385 11 C s 200 -5.656127 8 C py
Vector 91 Occ=0.000000D+00 E= 2.674751D-01
MO Center= 1.6D+00, -7.9D-01, 6.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.387377 8 C s 159 15.397258 6 C s
130 -14.776599 5 C s 101 -11.535381 4 C s
161 10.624309 6 C py 131 -10.166303 5 C px
133 -6.915962 5 C pz 317 6.173331 12 N pz
259 -6.083111 10 C pz 160 -5.796188 6 C px
Vector 92 Occ=0.000000D+00 E= 2.756712D-01
MO Center= -3.8D-01, 4.3D-01, -1.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.477921 4 C s 257 -17.730077 10 C px
256 -16.446941 10 C s 161 -16.338867 6 C py
133 15.283232 5 C pz 200 -14.846047 8 C py
103 13.250237 4 C py 131 12.993180 5 C px
259 -10.889055 10 C pz 199 -8.909509 8 C px
Vector 93 Occ=0.000000D+00 E= 2.828840D-01
MO Center= 1.8D-02, 4.9D-01, -4.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 16.274373 10 C s 161 14.756986 6 C py
259 14.501730 10 C pz 314 -13.706670 12 N s
103 -12.264522 4 C py 131 -12.193257 5 C px
133 -10.105369 5 C pz 200 9.578138 8 C py
258 -8.795846 10 C py 257 8.005411 10 C px
Vector 94 Occ=0.000000D+00 E= 2.899838D-01
MO Center= 6.5D-01, -4.5D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 13.700114 8 C py 160 -12.219666 6 C px
103 -9.136636 4 C py 130 -8.375405 5 C s
101 -7.800751 4 C s 258 -7.102999 10 C py
43 6.575226 2 N s 198 6.324293 8 C s
257 6.330784 10 C px 132 6.025938 5 C py
Vector 95 Occ=0.000000D+00 E= 2.938289D-01
MO Center= -1.8D-01, 2.1D-01, 5.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 24.160769 6 C py 130 -16.312663 5 C s
133 -15.101700 5 C pz 256 14.979315 10 C s
200 14.667348 8 C py 198 13.301530 8 C s
131 -12.680126 5 C px 160 -10.975847 6 C px
257 10.657920 10 C px 101 -9.967841 4 C s
Vector 96 Occ=0.000000D+00 E= 2.968931D-01
MO Center= 4.7D-01, -2.8D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.529416 6 C s 104 9.628011 4 C pz
101 8.415460 4 C s 160 5.816161 6 C px
131 5.225465 5 C px 162 5.110204 6 C pz
43 4.728305 2 N s 46 -4.728946 2 N pz
178 -4.246061 7 H s 314 4.140359 12 N s
Vector 97 Occ=0.000000D+00 E= 3.011551D-01
MO Center= 4.7D-03, 7.5D-01, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.755841 12 N s 159 6.433118 6 C s
256 -5.523472 10 C s 287 5.451084 11 C py
101 -5.246255 4 C s 160 -4.749469 6 C px
194 -4.421005 8 C s 103 -4.181114 4 C py
198 -4.168243 8 C s 178 4.021050 7 H s
Vector 98 Occ=0.000000D+00 E= 3.063961D-01
MO Center= -6.9D-01, 5.6D-01, -6.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.556018 8 C s 101 23.852624 4 C s
159 -21.577729 6 C s 130 -15.981354 5 C s
103 14.476164 4 C py 102 11.921128 4 C px
45 -9.279446 2 N py 257 -8.752498 10 C px
44 -8.197723 2 N px 72 7.752787 3 O s
Vector 99 Occ=0.000000D+00 E= 3.116904D-01
MO Center= -1.9D-01, -3.6D-01, 1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.185861 8 C s 130 -17.816970 5 C s
161 12.937073 6 C py 314 10.171176 12 N s
102 8.966913 4 C px 200 8.602369 8 C py
43 -8.089325 2 N s 159 -7.509894 6 C s
131 -6.977059 5 C px 287 6.857627 11 C py
Vector 100 Occ=0.000000D+00 E= 3.184896D-01
MO Center= 9.3D-02, 8.4D-02, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.962445 4 C s 159 -38.624969 6 C s
131 21.331736 5 C px 161 -17.459440 6 C py
104 16.708307 4 C pz 133 16.010713 5 C pz
103 11.730680 4 C py 160 9.929770 6 C px
257 -8.453452 10 C px 287 8.408084 11 C py
Vector 101 Occ=0.000000D+00 E= 3.274598D-01
MO Center= 5.6D-01, -7.4D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.031225 8 C s 159 27.378278 6 C s
130 -22.148440 5 C s 101 -16.488499 4 C s
256 -14.686729 10 C s 160 -12.551298 6 C px
161 11.564699 6 C py 131 -11.097227 5 C px
132 10.242903 5 C py 257 -9.280454 10 C px
Vector 102 Occ=0.000000D+00 E= 3.358945D-01
MO Center= 5.6D-01, -1.8D-01, 1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.505079 6 C s 101 -14.948305 4 C s
198 14.559175 8 C s 130 -12.487207 5 C s
131 -12.107121 5 C px 161 9.845111 6 C py
103 -9.110872 4 C py 133 -7.720780 5 C pz
104 -7.384990 4 C pz 160 -6.987945 6 C px
Vector 103 Occ=0.000000D+00 E= 3.392876D-01
MO Center= 2.5D-02, 5.7D-01, 1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.540895 6 C s 101 -12.661550 4 C s
288 9.277098 11 C pz 287 -9.120321 11 C py
259 -8.365371 10 C pz 45 -7.539948 2 N py
104 -6.246266 4 C pz 258 6.259678 10 C py
132 6.116987 5 C py 257 -5.488526 10 C px
Vector 104 Occ=0.000000D+00 E= 3.399236D-01
MO Center= 9.7D-01, -4.8D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 7.312314 8 C pz 259 -6.126198 10 C pz
104 -6.065856 4 C pz 199 5.641932 8 C px
288 5.504052 11 C pz 198 -5.444377 8 C s
317 5.198211 12 N pz 161 5.024118 6 C py
372 3.745479 14 O s 258 3.683273 10 C py
Vector 105 Occ=0.000000D+00 E= 3.495549D-01
MO Center= -1.5D-01, -5.6D-01, 1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 45.230796 6 C s 101 -25.554187 4 C s
256 -16.389584 10 C s 257 -16.269538 10 C px
103 -10.399477 4 C py 131 -10.093873 5 C px
132 10.141767 5 C py 102 -9.718818 4 C px
104 -9.270007 4 C pz 315 9.031529 12 N px
Vector 106 Occ=0.000000D+00 E= 3.566229D-01
MO Center= -2.5D-02, -1.7D+00, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.018298 6 C s 257 -16.506189 10 C px
101 -15.955568 4 C s 256 -15.374172 10 C s
198 14.705523 8 C s 130 -10.824913 5 C s
104 -10.502501 4 C pz 259 -8.746160 10 C pz
288 7.894477 11 C pz 131 -7.081102 5 C px
Vector 107 Occ=0.000000D+00 E= 3.627842D-01
MO Center= 3.9D-02, -6.6D-01, -2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 30.517033 10 C s 257 23.918459 10 C px
200 20.771675 8 C py 259 19.264886 10 C pz
103 -17.437924 4 C py 198 -17.256621 8 C s
101 -13.985097 4 C s 161 13.710537 6 C py
199 12.949914 8 C px 201 10.704390 8 C pz
Vector 108 Occ=0.000000D+00 E= 3.762983D-01
MO Center= 1.0D-01, 7.7D-01, -5.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.682196 2 N s 256 -14.378367 10 C s
101 12.994767 4 C s 257 -12.056159 10 C px
161 -11.403093 6 C py 200 -10.304906 8 C py
104 8.348297 4 C pz 133 8.147624 5 C pz
201 -7.999112 8 C pz 131 7.957903 5 C px
Vector 109 Occ=0.000000D+00 E= 3.807240D-01
MO Center= 2.0D-01, -9.2D-01, 6.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.636019 8 C s 101 21.070486 4 C s
159 -13.971394 6 C s 256 -13.959702 10 C s
130 -11.919117 5 C s 104 11.191795 4 C pz
257 -11.132475 10 C px 133 10.444653 5 C pz
131 9.235949 5 C px 102 9.006927 4 C px
Vector 110 Occ=0.000000D+00 E= 3.852536D-01
MO Center= 6.9D-02, -8.4D-01, 9.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -24.977597 12 N s 198 23.034767 8 C s
130 -17.298782 5 C s 200 17.345531 8 C py
43 16.820961 2 N s 161 12.554601 6 C py
258 -10.737256 10 C py 372 10.748665 14 O s
256 10.444854 10 C s 132 9.561228 5 C py
Vector 111 Occ=0.000000D+00 E= 3.869407D-01
MO Center= -2.9D-01, -5.7D-01, -2.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.154306 4 C s 161 -12.689315 6 C py
131 11.649143 5 C px 159 -11.494629 6 C s
133 11.121632 5 C pz 256 -10.182126 10 C s
314 -8.497179 12 N s 199 -8.224837 8 C px
198 7.565557 8 C s 104 7.468479 4 C pz
Vector 112 Occ=0.000000D+00 E= 3.951358D-01
MO Center= 2.9D-01, -1.6D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 24.273112 12 N s 198 19.915236 8 C s
130 -14.275319 5 C s 256 -12.776065 10 C s
259 -12.303276 10 C pz 343 -12.142442 13 O s
258 6.766021 10 C py 199 -5.703267 8 C px
317 5.571941 12 N pz 285 -5.466982 11 C s
Vector 113 Occ=0.000000D+00 E= 4.020846D-01
MO Center= -3.6D-01, 9.1D-01, -4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.462705 2 N s 101 -15.171799 4 C s
14 -11.842646 1 O s 133 -9.650318 5 C pz
161 9.592504 6 C py 159 8.164356 6 C s
131 -8.062756 5 C px 287 -7.372143 11 C py
314 6.457902 12 N s 103 -6.129037 4 C py
Vector 114 Occ=0.000000D+00 E= 4.170752D-01
MO Center= 1.5D-01, 7.0D-01, 2.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.049441 6 C s 43 28.306182 2 N s
101 -26.688216 4 C s 256 -25.757753 10 C s
314 25.560846 12 N s 200 -14.248130 8 C py
72 -10.900594 3 O s 259 -10.831625 10 C pz
103 -9.450715 4 C py 257 -8.673555 10 C px
Vector 115 Occ=0.000000D+00 E= 4.280117D-01
MO Center= 4.7D-01, 5.7D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.479803 6 C s 101 -14.294275 4 C s
256 -13.363853 10 C s 257 -8.799000 10 C px
194 -8.668566 8 C s 200 -7.623094 8 C py
372 5.902085 14 O s 43 5.373855 2 N s
131 -5.172911 5 C px 72 -4.858371 3 O s
Vector 116 Occ=0.000000D+00 E= 4.330084D-01
MO Center= 2.6D-02, -4.1D-01, -6.7D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.374725 6 C s 101 -16.783103 4 C s
131 -11.150637 5 C px 281 -9.899601 11 C s
372 -8.538109 14 O s 103 -8.313700 4 C py
133 -8.349854 5 C pz 198 7.696081 8 C s
161 7.497524 6 C py 314 6.431092 12 N s
Vector 117 Occ=0.000000D+00 E= 4.425216D-01
MO Center= 1.4D-01, 5.4D-01, 5.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.157535 6 C s 198 7.769043 8 C s
281 7.736125 11 C s 126 7.167991 5 C s
155 -5.868520 6 C s 343 4.867106 13 O s
101 -4.455196 4 C s 288 4.083008 11 C pz
103 3.938767 4 C py 104 -3.955226 4 C pz
Vector 118 Occ=0.000000D+00 E= 4.706314D-01
MO Center= 3.8D-01, 7.0D-01, 4.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.242665 2 N s 252 13.136548 10 C s
256 10.279959 10 C s 198 -10.113193 8 C s
97 -8.983203 4 C s 14 -8.471954 1 O s
257 8.248805 10 C px 200 7.634142 8 C py
199 6.805027 8 C px 126 -6.670698 5 C s
Vector 119 Occ=0.000000D+00 E= 4.838735D-01
MO Center= -7.7D-02, 1.1D+00, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.246349 3 O s 14 -13.825709 1 O s
45 -12.552829 2 N py 198 12.529201 8 C s
101 11.286443 4 C s 314 -10.811115 12 N s
103 9.454321 4 C py 46 -8.286285 2 N pz
257 -7.835452 10 C px 252 -7.027557 10 C s
Vector 120 Occ=0.000000D+00 E= 4.889405D-01
MO Center= -1.4D-01, -2.5D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 17.404455 13 O s 159 -14.438446 6 C s
314 -11.164785 12 N s 72 10.605528 3 O s
315 -10.367838 12 N px 372 -10.407481 14 O s
317 -9.887567 12 N pz 256 9.823932 10 C s
43 -8.458446 2 N s 101 6.929134 4 C s
Vector 121 Occ=0.000000D+00 E= 5.013197D-01
MO Center= -3.2D-02, 6.8D-01, 3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.135732 3 O s 45 -13.711257 2 N py
343 -13.571972 13 O s 103 13.250885 4 C py
14 -12.054927 1 O s 256 -10.152377 10 C s
259 -9.841458 10 C pz 101 9.399566 4 C s
372 9.223523 14 O s 257 -9.132191 10 C px
Vector 122 Occ=0.000000D+00 E= 5.042359D-01
MO Center= 1.9D-01, -7.9D-02, 3.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.713569 14 O s 198 8.684833 8 C s
161 8.210288 6 C py 159 -7.900895 6 C s
256 6.926635 10 C s 314 -6.835517 12 N s
101 5.969199 4 C s 72 5.907245 3 O s
317 5.381498 12 N pz 43 -5.308800 2 N s
Vector 123 Occ=0.000000D+00 E= 5.139682D-01
MO Center= -4.2D-01, -3.5D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.803106 6 C s 198 16.098558 8 C s
372 15.656997 14 O s 130 -13.426127 5 C s
101 -12.497401 4 C s 256 -11.697168 10 C s
257 -9.529996 10 C px 317 9.398670 12 N pz
315 9.161017 12 N px 343 -9.186345 13 O s
Vector 124 Occ=0.000000D+00 E= 5.175588D-01
MO Center= 2.4D-01, 8.0D-01, 2.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.430915 6 C s 103 11.743668 4 C py
72 10.410863 3 O s 101 10.413725 4 C s
314 10.050823 12 N s 45 -9.877190 2 N py
343 -9.037354 13 O s 259 -7.797236 10 C pz
14 -7.623406 1 O s 97 6.905269 4 C s
Vector 125 Occ=0.000000D+00 E= 5.377386D-01
MO Center= 1.2D-01, 1.5D-01, 2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.296323 10 C s 257 17.420589 10 C px
198 -16.159404 8 C s 159 -14.097713 6 C s
259 12.286652 10 C pz 343 10.758312 13 O s
126 -10.084122 5 C s 200 9.799527 8 C py
161 9.526797 6 C py 281 8.096249 11 C s
Vector 126 Occ=0.000000D+00 E= 5.410874D-01
MO Center= -2.6D-01, 3.8D-02, -1.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.645355 8 C s 130 -13.527095 5 C s
159 -12.158679 6 C s 14 -11.699372 1 O s
45 -10.447261 2 N py 101 10.459240 4 C s
155 9.519677 6 C s 43 9.034456 2 N s
281 8.911295 11 C s 72 7.734147 3 O s
Vector 127 Occ=0.000000D+00 E= 5.455918D-01
MO Center= 1.1D-01, 4.1D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.776497 2 N s 72 -8.814582 3 O s
198 -8.586969 8 C s 257 7.811172 10 C px
252 -7.022085 10 C s 372 -6.994066 14 O s
103 -6.822428 4 C py 259 5.512497 10 C pz
314 5.448944 12 N s 97 -4.883888 4 C s
Vector 128 Occ=0.000000D+00 E= 5.568030D-01
MO Center= 2.9D-01, 7.5D-01, 3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.953440 6 C s 43 13.427762 2 N s
97 -12.802888 4 C s 161 12.855396 6 C py
198 11.452860 8 C s 130 -11.236936 5 C s
200 9.471424 8 C py 257 8.612430 10 C px
126 8.500083 5 C s 256 8.114877 10 C s
Vector 129 Occ=0.000000D+00 E= 5.586787D-01
MO Center= -2.8D-01, -3.2D-01, -4.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.648467 8 C s 130 -18.867852 5 C s
372 11.312762 14 O s 343 -10.975586 13 O s
161 10.578908 6 C py 317 10.119221 12 N pz
43 9.534523 2 N s 259 -8.013122 10 C pz
14 -7.849259 1 O s 160 -7.457866 6 C px
Vector 130 Occ=0.000000D+00 E= 5.719590D-01
MO Center= 5.7D-01, 8.8D-01, 7.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.171852 10 C s 161 8.957506 6 C py
200 7.101086 8 C py 257 7.129529 10 C px
259 6.569246 10 C pz 199 6.308134 8 C px
133 -6.172653 5 C pz 287 -6.115678 11 C py
159 -5.124696 6 C s 160 -5.116757 6 C px
Vector 131 Occ=0.000000D+00 E= 5.885625D-01
MO Center= -2.0D-01, 8.2D-01, 2.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.423760 2 N s 159 11.385837 6 C s
256 -7.490419 10 C s 97 -7.214081 4 C s
103 -6.669734 4 C py 132 6.478041 5 C py
14 -6.182693 1 O s 252 -5.223379 10 C s
257 -5.127354 10 C px 101 -5.089615 4 C s
Vector 132 Occ=0.000000D+00 E= 5.927077D-01
MO Center= 8.0D-01, 1.0D-01, 4.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.347941 6 C s 101 -8.573436 4 C s
256 -6.454225 10 C s 200 -5.199114 8 C py
343 4.988423 13 O s 372 -4.066189 14 O s
162 -3.812228 6 C pz 315 -3.696288 12 N px
104 -3.158206 4 C pz 198 -3.027551 8 C s
Vector 133 Occ=0.000000D+00 E= 6.047026D-01
MO Center= 4.3D-01, 4.1D-01, 6.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.449379 12 N s 194 8.734577 8 C s
132 -8.261835 5 C py 343 -8.027315 13 O s
126 -7.766168 5 C s 258 7.214707 10 C py
72 7.013856 3 O s 155 -6.684867 6 C s
159 -6.526366 6 C s 198 -6.549301 8 C s
Vector 134 Occ=0.000000D+00 E= 6.181652D-01
MO Center= 4.6D-01, 1.2D-01, 2.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.173952 6 C s 194 11.334768 8 C s
314 11.221590 12 N s 101 -11.070257 4 C s
43 9.483935 2 N s 256 -8.772359 10 C s
343 -6.592499 13 O s 155 -6.368622 6 C s
259 -6.341746 10 C pz 252 -6.295995 10 C s
Vector 135 Occ=0.000000D+00 E= 6.310047D-01
MO Center= 6.7D-01, 8.4D-01, 4.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -8.380047 12 N s 130 8.063283 5 C s
198 -7.565847 8 C s 160 6.243129 6 C px
343 5.630336 13 O s 101 5.266218 4 C s
97 4.663156 4 C s 259 4.612352 10 C pz
256 4.176448 10 C s 317 -3.867980 12 N pz
Vector 136 Occ=0.000000D+00 E= 6.450167D-01
MO Center= 8.9D-01, 1.1D+00, 1.0D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.092012 6 C s 101 -15.969327 4 C s
132 10.413829 5 C py 155 -8.787190 6 C s
160 -8.731692 6 C px 162 -8.303369 6 C pz
256 -7.671863 10 C s 102 -7.620386 4 C px
103 -7.510277 4 C py 104 -7.218257 4 C pz
Vector 137 Occ=0.000000D+00 E= 6.557074D-01
MO Center= 1.3D-01, 9.4D-04, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.624469 12 N s 252 -8.955645 10 C s
256 -6.659313 10 C s 343 -6.537411 13 O s
132 -5.921667 5 C py 103 5.369203 4 C py
97 -4.883563 4 C s 131 4.087182 5 C px
254 4.023082 10 C py 259 -3.795133 10 C pz
Vector 138 Occ=0.000000D+00 E= 6.666331D-01
MO Center= 1.2D+00, 4.2D-02, 8.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.801105 8 C s 43 9.488012 2 N s
281 9.474056 11 C s 194 9.376948 8 C s
159 -8.902529 6 C s 126 8.630698 5 C s
130 -7.695411 5 C s 101 7.353520 4 C s
227 -6.361036 9 O s 155 -6.286376 6 C s
Vector 139 Occ=0.000000D+00 E= 6.759550D-01
MO Center= 2.0D-01, 9.1D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.230651 4 C s 198 17.196718 8 C s
43 -14.351920 2 N s 130 -10.439478 5 C s
281 -7.903299 11 C s 287 7.066842 11 C py
155 -5.924796 6 C s 314 5.833328 12 N s
14 5.069471 1 O s 256 -5.049839 10 C s
Vector 140 Occ=0.000000D+00 E= 6.960504D-01
MO Center= 3.2D-01, 3.2D-01, 5.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.769009 8 C s 252 -10.189827 10 C s
281 9.498360 11 C s 161 -9.267830 6 C py
126 -9.011531 5 C s 198 -8.505455 8 C s
130 6.660245 5 C s 131 6.518881 5 C px
101 5.991387 4 C s 97 -5.660506 4 C s
Vector 141 Occ=0.000000D+00 E= 7.112546D-01
MO Center= 4.2D-02, 6.5D-01, 9.6D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.343199 6 C s 101 -16.545070 4 C s
194 -10.818387 8 C s 131 -8.550086 5 C px
97 8.304314 4 C s 126 -7.919251 5 C s
130 -7.432059 5 C s 160 -7.069407 6 C px
198 7.004839 8 C s 161 6.946436 6 C py
Vector 142 Occ=0.000000D+00 E= 7.156211D-01
MO Center= 1.0D-01, -6.4D-02, 4.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.922409 5 C s 97 -11.872399 4 C s
252 -11.487143 10 C s 155 -9.106475 6 C s
101 -8.919266 4 C s 161 7.977530 6 C py
194 7.542469 8 C s 281 7.571203 11 C s
256 7.107533 10 C s 131 -6.245614 5 C px
Vector 143 Occ=0.000000D+00 E= 7.283480D-01
MO Center= 3.3D-01, 2.0D-01, 2.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.259132 10 C s 256 14.349560 10 C s
281 -11.267882 11 C s 314 -10.296723 12 N s
198 -10.208587 8 C s 159 -9.676468 6 C s
257 6.972427 10 C px 155 -6.448650 6 C s
259 6.391460 10 C pz 196 6.266792 8 C py
Vector 144 Occ=0.000000D+00 E= 7.466619D-01
MO Center= -3.3D-01, -6.5D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.443414 10 C s 198 -12.187133 8 C s
97 11.168029 4 C s 310 9.982628 12 N s
159 -9.515730 6 C s 257 8.996045 10 C px
281 -8.734692 11 C s 259 7.959822 10 C pz
314 -7.098138 12 N s 130 7.016813 5 C s
Vector 145 Occ=0.000000D+00 E= 7.520501D-01
MO Center= 1.7D-01, 8.2D-01, 1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.409975 6 C s 39 9.491621 2 N s
101 8.081072 4 C s 198 -7.485929 8 C s
155 7.309438 6 C s 126 -7.110676 5 C s
281 -6.276189 11 C s 130 5.988790 5 C s
310 5.858431 12 N s 161 -5.263351 6 C py
Vector 146 Occ=0.000000D+00 E= 7.770661D-01
MO Center= 1.8D-01, 1.2D-01, 3.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.401555 8 C s 314 5.199177 12 N s
39 -4.959088 2 N s 310 -4.655062 12 N s
227 -4.537754 9 O s 126 3.937769 5 C s
281 -3.741571 11 C s 128 -2.833751 5 C py
155 -2.484222 6 C s 198 2.479792 8 C s
Vector 147 Occ=0.000000D+00 E= 7.791431D-01
MO Center= 1.6D-03, 3.2D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 24.816490 11 C s 97 -14.538237 4 C s
252 -10.276537 10 C s 155 -9.166223 6 C s
257 8.275923 10 C px 256 7.097243 10 C s
99 6.732469 4 C py 159 -6.751179 6 C s
43 5.871859 2 N s 194 5.000873 8 C s
Vector 148 Occ=0.000000D+00 E= 7.972446D-01
MO Center= -1.4D-01, 8.1D-02, 1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 13.667797 10 C s 283 12.376400 11 C py
99 10.100818 4 C py 97 -7.934996 4 C s
198 7.647961 8 C s 253 -5.847113 10 C px
126 -5.266763 5 C s 282 -5.039372 11 C px
257 -4.706258 10 C px 255 -4.610211 10 C pz
Vector 149 Occ=0.000000D+00 E= 8.067644D-01
MO Center= 7.8D-01, -8.7D-03, 4.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.323079 6 C s 198 10.952597 8 C s
97 -9.829568 4 C s 283 9.762740 11 C py
253 -9.668433 10 C px 130 -9.274414 5 C s
101 -8.666359 4 C s 161 7.062331 6 C py
195 -6.888621 8 C px 281 6.651525 11 C s
Vector 150 Occ=0.000000D+00 E= 8.371733D-01
MO Center= -7.3D-01, 1.9D+00, -1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.356880 6 C s 101 -7.939321 4 C s
198 -7.325352 8 C s 102 -6.729320 4 C px
130 4.624844 5 C s 44 4.341690 2 N px
43 3.559438 2 N s 161 -3.430770 6 C py
97 -2.753109 4 C s 283 2.703712 11 C py
Vector 151 Occ=0.000000D+00 E= 8.450930D-01
MO Center= 4.1D-01, -6.1D-01, 3.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.432855 4 C s 198 11.168799 8 C s
256 -9.037254 10 C s 103 7.587326 4 C py
257 -7.495023 10 C px 159 -6.930634 6 C s
314 6.933080 12 N s 131 6.455278 5 C px
133 6.265779 5 C pz 227 -5.665412 9 O s
Vector 152 Occ=0.000000D+00 E= 8.499176D-01
MO Center= 7.6D-04, -1.3D+00, 3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.280786 6 C s 252 -6.485999 10 C s
198 -6.190114 8 C s 101 -5.204228 4 C s
130 4.906783 5 C s 254 -4.873767 10 C py
281 4.783051 11 C s 287 -4.097469 11 C py
104 -3.889425 4 C pz 196 3.788474 8 C py
Vector 153 Occ=0.000000D+00 E= 8.798155D-01
MO Center= -2.1D-01, -7.1D-01, 1.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.757984 4 C s 252 -6.723060 10 C s
310 6.461597 12 N s 314 -6.468138 12 N s
39 -6.151257 2 N s 159 4.942419 6 C s
312 4.455477 12 N py 254 4.356506 10 C py
281 -3.707787 11 C s 101 -3.321503 4 C s
Vector 154 Occ=0.000000D+00 E= 8.834435D-01
MO Center= -5.6D-01, 1.3D+00, -7.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.157311 6 C s 43 14.347127 2 N s
101 -10.988849 4 C s 97 10.436855 4 C s
314 7.436403 12 N s 256 -7.235263 10 C s
14 -5.801631 1 O s 281 -5.405682 11 C s
39 -4.472202 2 N s 126 -4.006123 5 C s
Vector 155 Occ=0.000000D+00 E= 8.933695D-01
MO Center= 3.9D-01, 1.1D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.325948 11 C s 97 -9.759154 4 C s
126 9.653065 5 C s 159 -9.011023 6 C s
314 -8.265207 12 N s 194 7.710345 8 C s
155 -7.576041 6 C s 101 7.521739 4 C s
128 -4.443357 5 C py 160 4.401935 6 C px
Vector 156 Occ=0.000000D+00 E= 9.053611D-01
MO Center= 2.6D-01, -2.2D-01, 3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.945957 12 N s 159 6.341809 6 C s
155 -5.282820 6 C s 126 4.955702 5 C s
196 4.590505 8 C py 256 -4.576303 10 C s
39 -4.090667 2 N s 223 3.993298 9 O s
372 -3.868059 14 O s 343 -3.263273 13 O s
Vector 157 Occ=0.000000D+00 E= 9.387189D-01
MO Center= 1.9D-01, 7.0D-01, 3.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.579636 4 C s 39 -7.952710 2 N s
252 -6.892806 10 C s 283 -6.196292 11 C py
310 5.357921 12 N s 281 -4.762974 11 C s
43 -4.568442 2 N s 100 -4.128823 4 C pz
101 -3.626930 4 C s 68 2.794478 3 O s
Vector 158 Occ=0.000000D+00 E= 9.587643D-01
MO Center= 5.3D-01, -1.9D-01, 6.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -19.217014 6 C s 126 17.603710 5 C s
252 -17.060406 10 C s 281 15.760987 11 C s
194 10.214600 8 C s 97 -10.128490 4 C s
128 -7.868021 5 C py 156 7.514084 6 C px
195 -6.141753 8 C px 254 -5.914103 10 C py
Vector 159 Occ=0.000000D+00 E= 9.745900D-01
MO Center= 3.9D-01, 8.5D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.660142 10 C s 155 6.829960 6 C s
126 -5.668438 5 C s 283 4.175195 11 C py
196 -3.943312 8 C py 194 -3.548456 8 C s
72 -3.236609 3 O s 253 -3.049981 10 C px
158 -2.925717 6 C pz 310 -2.912894 12 N s
Vector 160 Occ=0.000000D+00 E= 9.804530D-01
MO Center= 2.3D-01, -2.5D-01, 2.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -15.933268 11 C s 155 14.682688 6 C s
126 -11.988386 5 C s 252 10.681052 10 C s
39 9.122797 2 N s 159 9.019735 6 C s
254 8.548686 10 C py 194 -7.833582 8 C s
128 6.967634 5 C py 100 6.803824 4 C pz
Vector 161 Occ=0.000000D+00 E= 9.936398D-01
MO Center= 1.0D-01, 7.1D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.681107 6 C s 198 4.238076 8 C s
252 -4.006035 10 C s 256 -3.987576 10 C s
97 3.766679 4 C s 253 -3.609506 10 C px
310 3.266792 12 N s 195 -3.244066 8 C px
343 -3.248660 13 O s 259 -3.156101 10 C pz
Vector 162 Occ=0.000000D+00 E= 1.035172D+00
MO Center= -1.4D-03, 7.4D-01, -6.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.830970 4 C pz 68 3.321075 3 O s
281 -3.071616 11 C s 99 -3.048053 4 C py
43 2.913104 2 N s 41 -2.894997 2 N py
10 2.732044 1 O s 252 -2.694656 10 C s
42 2.468831 2 N pz 314 2.457746 12 N s
Vector 163 Occ=0.000000D+00 E= 1.045356D+00
MO Center= 2.1D-03, -1.7D+00, 6.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.489448 12 N s 343 -5.281707 13 O s
281 4.651913 11 C s 126 4.453017 5 C s
372 -2.926021 14 O s 254 -2.829027 10 C py
198 2.616813 8 C s 155 -2.553394 6 C s
159 -2.560561 6 C s 312 -2.560744 12 N py
Vector 164 Occ=0.000000D+00 E= 1.054277D+00
MO Center= 3.2D-01, 1.8D-01, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.081817 5 C s 252 -4.692196 10 C s
155 -4.447387 6 C s 198 -3.956764 8 C s
227 3.380052 9 O s 195 -3.295183 8 C px
100 -3.228238 4 C pz 223 2.712214 9 O s
43 -2.637369 2 N s 156 2.638281 6 C px
Vector 165 Occ=0.000000D+00 E= 1.060566D+00
MO Center= -6.2D-01, 4.5D-01, -7.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.048991 6 C s 256 -6.563034 10 C s
281 6.271639 11 C s 257 -5.204885 10 C px
200 -4.756714 8 C py 198 4.004188 8 C s
252 -3.680997 10 C s 254 -3.482132 10 C py
199 -3.210987 8 C px 43 -3.164693 2 N s
Vector 166 Occ=0.000000D+00 E= 1.070949D+00
MO Center= -4.0D-01, 7.3D-01, -5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.925509 10 C s 194 5.148054 8 C s
198 5.123717 8 C s 97 -4.665747 4 C s
159 -4.402027 6 C s 283 4.412766 11 C py
253 -4.314033 10 C px 130 -3.714469 5 C s
200 2.976713 8 C py 101 2.945022 4 C s
Vector 167 Occ=0.000000D+00 E= 1.077072D+00
MO Center= -1.8D-01, -2.2D-01, 5.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.839376 4 C s 159 -11.236176 6 C s
281 -10.158210 11 C s 252 9.406336 10 C s
133 8.433295 5 C pz 131 8.026395 5 C px
161 -7.958881 6 C py 103 7.769063 4 C py
256 -7.559787 10 C s 314 6.752608 12 N s
Vector 168 Occ=0.000000D+00 E= 1.081927D+00
MO Center= -2.9D-01, 3.2D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.778621 2 N s 159 9.273101 6 C s
72 -8.459317 3 O s 101 -7.855717 4 C s
97 6.213138 4 C s 39 5.653412 2 N s
99 -5.028370 4 C py 343 -4.514347 13 O s
314 4.430100 12 N s 155 4.156536 6 C s
Vector 169 Occ=0.000000D+00 E= 1.084343D+00
MO Center= 2.7D-01, 1.7D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.751744 4 C s 39 7.327987 2 N s
159 6.468048 6 C s 281 -5.945166 11 C s
131 -4.974210 5 C px 103 -4.595066 4 C py
72 -4.462484 3 O s 99 -4.476500 4 C py
194 4.148999 8 C s 133 -3.821422 5 C pz
Vector 170 Occ=0.000000D+00 E= 1.093056D+00
MO Center= 1.5D-01, 2.9D-01, -3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.191753 4 C s 281 -8.004951 11 C s
126 -7.102560 5 C s 159 -6.502265 6 C s
101 5.999355 4 C s 43 -4.770753 2 N s
155 4.138587 6 C s 99 -4.034160 4 C py
128 3.891223 5 C py 72 3.635981 3 O s
Vector 171 Occ=0.000000D+00 E= 1.099082D+00
MO Center= 4.8D-01, -4.0D-01, 3.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.317300 10 C s 257 5.383117 10 C px
97 5.093088 4 C s 199 5.053801 8 C px
161 4.829302 6 C py 259 4.565955 10 C pz
281 -4.258577 11 C s 198 -4.197407 8 C s
99 -3.347343 4 C py 200 3.304680 8 C py
Vector 172 Occ=0.000000D+00 E= 1.109778D+00
MO Center= 5.6D-01, -4.5D-01, 7.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -8.868624 8 C s 43 8.545924 2 N s
14 -6.980659 1 O s 200 6.061875 8 C py
372 5.217459 14 O s 101 -4.952547 4 C s
198 4.858243 8 C s 103 -4.659597 4 C py
252 4.678992 10 C s 130 -4.308064 5 C s
Vector 173 Occ=0.000000D+00 E= 1.118637D+00
MO Center= -8.4D-01, 1.3D+00, -1.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.613337 6 C s 101 -9.850492 4 C s
131 -5.686993 5 C px 252 5.193412 10 C s
104 -4.770400 4 C pz 126 -4.612124 5 C s
281 4.566926 11 C s 133 -3.842696 5 C pz
103 -3.745545 4 C py 194 -3.473331 8 C s
Vector 174 Occ=0.000000D+00 E= 1.121230D+00
MO Center= 1.3D-02, -2.0D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.641328 4 C s 159 10.712466 6 C s
194 -9.809292 8 C s 198 9.164557 8 C s
101 -6.430697 4 C s 252 6.216255 10 C s
126 -5.911667 5 C s 130 -5.312809 5 C s
256 -4.455236 10 C s 314 4.204314 12 N s
Vector 175 Occ=0.000000D+00 E= 1.133320D+00
MO Center= -2.0D-01, 3.1D-01, -4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.363318 12 N s 43 -5.558477 2 N s
126 -5.585828 5 C s 155 5.200807 6 C s
101 5.005804 4 C s 372 -4.977162 14 O s
159 -4.806872 6 C s 161 -4.284125 6 C py
14 4.242445 1 O s 194 -4.143929 8 C s
Vector 176 Occ=0.000000D+00 E= 1.145630D+00
MO Center= 1.5D-01, -8.5D-02, 1.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.917307 8 C s 14 -9.045757 1 O s
343 -7.702673 13 O s 194 7.505594 8 C s
281 7.224852 11 C s 101 7.009646 4 C s
256 -6.926366 10 C s 130 -6.042506 5 C s
97 -5.383147 4 C s 372 5.248675 14 O s
Vector 177 Occ=0.000000D+00 E= 1.151794D+00
MO Center= 1.4D-01, -8.0D-01, 6.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -9.016155 10 C s 126 8.345646 5 C s
72 5.668849 3 O s 194 4.837940 8 C s
128 -3.886919 5 C py 14 -3.567256 1 O s
101 -3.554377 4 C s 159 3.164156 6 C s
45 -3.101858 2 N py 254 -2.987469 10 C py
Vector 178 Occ=0.000000D+00 E= 1.159110D+00
MO Center= -3.4D-01, -3.6D-01, 2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.893463 8 C s 281 -9.894008 11 C s
130 -9.797522 5 C s 372 8.664375 14 O s
343 -8.086070 13 O s 14 7.907861 1 O s
126 6.491839 5 C s 161 6.038812 6 C py
315 5.544968 12 N px 317 5.206318 12 N pz
Vector 179 Occ=0.000000D+00 E= 1.164079D+00
MO Center= -3.2D-01, 5.7D-01, -4.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.651508 6 C s 126 -9.219487 5 C s
198 -8.999890 8 C s 43 -8.694078 2 N s
130 6.611040 5 C s 72 5.834630 3 O s
281 5.628316 11 C s 372 5.391310 14 O s
101 -5.315907 4 C s 97 5.122979 4 C s
Vector 180 Occ=0.000000D+00 E= 1.175107D+00
MO Center= -7.9D-02, -1.0D+00, 2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.606540 4 C s 159 -15.646527 6 C s
314 -12.406198 12 N s 198 11.706386 8 C s
252 -7.292755 10 C s 343 6.836187 13 O s
43 -6.397736 2 N s 133 5.880846 5 C pz
130 -5.843724 5 C s 131 5.172517 5 C px
Vector 181 Occ=0.000000D+00 E= 1.178803D+00
MO Center= -1.8D-01, 1.2D+00, -2.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.464917 2 N s 159 9.992130 6 C s
72 -9.354104 3 O s 101 -7.754194 4 C s
97 7.571526 4 C s 103 -7.158130 4 C py
126 -7.174754 5 C s 194 -7.191652 8 C s
130 -7.143478 5 C s 45 6.509560 2 N py
Vector 182 Occ=0.000000D+00 E= 1.190090D+00
MO Center= 4.9D-01, -8.2D-01, 4.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -8.635845 10 C s 159 8.446981 6 C s
257 -7.839465 10 C px 126 -5.521154 5 C s
198 5.384662 8 C s 201 -5.119345 8 C pz
200 -5.073471 8 C py 14 -4.497913 1 O s
281 -3.907131 11 C s 45 -3.462782 2 N py
Vector 183 Occ=0.000000D+00 E= 1.203661D+00
MO Center= 9.4D-01, -4.5D-01, 6.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.610856 6 C s 256 -11.868520 10 C s
200 -8.651381 8 C py 257 -7.674619 10 C px
101 -6.137400 4 C s 155 -5.962919 6 C s
72 -5.708898 3 O s 201 -5.383108 8 C pz
199 -4.640326 8 C px 314 -4.310874 12 N s
Vector 184 Occ=0.000000D+00 E= 1.207439D+00
MO Center= 4.3D-01, -4.6D-01, 3.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.467608 10 C s 314 -12.551420 12 N s
252 -11.783941 10 C s 200 10.594997 8 C py
194 10.019525 8 C s 257 9.339225 10 C px
161 8.045235 6 C py 259 7.625239 10 C pz
101 -6.976864 4 C s 155 -7.009545 6 C s
Vector 185 Occ=0.000000D+00 E= 1.209782D+00
MO Center= 1.8D-01, -2.0D-01, 3.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.665128 11 C s 194 9.040199 8 C s
126 -7.661884 5 C s 99 7.017360 4 C py
97 -6.664809 4 C s 223 -6.394184 9 O s
368 6.045892 14 O s 198 -5.691262 8 C s
314 5.455001 12 N s 283 5.254625 11 C py
Vector 186 Occ=0.000000D+00 E= 1.216585D+00
MO Center= 1.3D-01, 7.1D-01, -7.8D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.554848 4 C s 194 -9.470065 8 C s
155 8.740284 6 C s 159 -6.712462 6 C s
256 6.642690 10 C s 257 5.661167 10 C px
200 5.390847 8 C py 161 4.676808 6 C py
14 4.629941 1 O s 126 -4.637224 5 C s
Vector 187 Occ=0.000000D+00 E= 1.230359D+00
MO Center= 9.1D-03, 8.1D-01, 8.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.439166 8 C s 159 8.051453 6 C s
97 7.760254 4 C s 256 -6.625167 10 C s
281 -6.451316 11 C s 126 5.859879 5 C s
257 -4.462210 10 C px 283 -4.405574 11 C py
130 -4.309910 5 C s 223 3.824369 9 O s
Vector 188 Occ=0.000000D+00 E= 1.237605D+00
MO Center= 2.2D-01, -1.4D-01, 4.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.916534 1 O s 198 -7.284300 8 C s
45 6.835971 2 N py 72 -6.524065 3 O s
195 4.865713 8 C px 223 -4.711354 9 O s
155 4.176079 6 C s 43 -4.101078 2 N s
256 4.043225 10 C s 130 4.002377 5 C s
Vector 189 Occ=0.000000D+00 E= 1.248042D+00
MO Center= -2.0D-01, -7.4D-02, -1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.757029 8 C s 159 -13.035770 6 C s
283 10.534606 11 C py 72 10.247433 3 O s
252 9.892606 10 C s 314 -9.636165 12 N s
194 -9.425778 8 C s 130 -9.047659 5 C s
161 8.785609 6 C py 14 -8.138600 1 O s
Vector 190 Occ=0.000000D+00 E= 1.260519D+00
MO Center= 1.1D-01, 5.9D-01, 1.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.542143 5 C s 155 -16.413597 6 C s
281 14.435029 11 C s 43 -13.938128 2 N s
252 -7.952072 10 C s 128 -6.037392 5 C py
198 6.006318 8 C s 72 5.494692 3 O s
14 5.210033 1 O s 103 4.789432 4 C py
Vector 191 Occ=0.000000D+00 E= 1.272242D+00
MO Center= 2.3D-02, 2.5D-01, 2.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -8.379736 13 O s 126 7.705667 5 C s
194 7.032846 8 C s 155 -6.627861 6 C s
372 6.646475 14 O s 198 6.517775 8 C s
317 5.066982 12 N pz 252 -4.807187 10 C s
43 4.683424 2 N s 14 -4.528513 1 O s
Vector 192 Occ=0.000000D+00 E= 1.282964D+00
MO Center= -7.8D-01, -7.3D-01, -5.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.102047 14 O s 343 -12.506981 13 O s
317 10.190702 12 N pz 10 -9.754887 1 O s
315 9.511720 12 N px 159 9.185298 6 C s
14 8.792999 1 O s 368 -8.304206 14 O s
259 -7.996650 10 C pz 256 -7.822814 10 C s
Vector 193 Occ=0.000000D+00 E= 1.293908D+00
MO Center= -3.0D-02, 1.4D+00, -2.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 16.377377 10 C s 72 -12.829467 3 O s
68 9.214746 3 O s 45 8.476622 2 N py
103 -6.952950 4 C py 343 6.691103 13 O s
97 6.527619 4 C s 14 6.422916 1 O s
101 -6.280209 4 C s 223 -5.957703 9 O s
Vector 194 Occ=0.000000D+00 E= 1.297375D+00
MO Center= -1.5D-01, -8.8D-01, 1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.580326 12 N s 343 -9.038311 13 O s
43 8.199068 2 N s 252 -7.393925 10 C s
256 -7.421852 10 C s 159 7.127159 6 C s
339 6.317833 13 O s 259 -5.547689 10 C pz
310 -5.360462 12 N s 281 5.317266 11 C s
Vector 195 Occ=0.000000D+00 E= 1.312791D+00
MO Center= 1.6D-01, -9.7D-02, 6.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 19.394461 11 C s 252 -15.365973 10 C s
97 -15.183131 4 C s 155 -12.173149 6 C s
72 -10.415371 3 O s 195 -10.076431 8 C px
126 9.255916 5 C s 223 8.760420 9 O s
314 7.959090 12 N s 343 -7.581826 13 O s
Vector 196 Occ=0.000000D+00 E= 1.324312D+00
MO Center= 1.3D-01, 5.8D-01, 2.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.991186 6 C s 155 -9.991225 6 C s
101 -8.595970 4 C s 314 8.082575 12 N s
43 7.738910 2 N s 72 -6.849573 3 O s
97 -6.650950 4 C s 194 6.179027 8 C s
281 -5.654398 11 C s 195 -5.219952 8 C px
Vector 197 Occ=0.000000D+00 E= 1.333746D+00
MO Center= -9.6D-02, -5.0D-01, 1.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.450903 8 C s 126 14.197319 5 C s
97 -12.605303 4 C s 130 -12.270715 5 C s
252 10.607816 10 C s 43 10.079622 2 N s
372 10.115403 14 O s 159 8.416268 6 C s
256 -8.289534 10 C s 343 -7.967524 13 O s
Vector 198 Occ=0.000000D+00 E= 1.339466D+00
MO Center= 4.2D-01, 5.8D-01, 4.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.893343 11 C s 126 -7.490548 5 C s
194 -7.446755 8 C s 198 5.230721 8 C s
223 5.095667 9 O s 372 4.604742 14 O s
43 4.346589 2 N s 130 -4.013353 5 C s
196 3.691237 8 C py 72 -3.223475 3 O s
Vector 199 Occ=0.000000D+00 E= 1.342120D+00
MO Center= 1.4D-01, 3.1D-01, 1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.150513 13 O s 256 11.678149 10 C s
72 -9.782118 3 O s 101 -9.611591 4 C s
257 9.647466 10 C px 372 -9.623760 14 O s
103 -9.389053 4 C py 259 9.282284 10 C pz
315 -8.660928 12 N px 161 8.436992 6 C py
Vector 200 Occ=0.000000D+00 E= 1.367655D+00
MO Center= 2.3D-02, 2.2D-01, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -21.365298 11 C s 97 21.197168 4 C s
314 9.494059 12 N s 99 -9.291810 4 C py
283 -7.664161 11 C py 343 -6.379820 13 O s
155 -5.896404 6 C s 198 5.353839 8 C s
339 5.371761 13 O s 252 5.166394 10 C s
Vector 201 Occ=0.000000D+00 E= 1.377323D+00
MO Center= 1.3D-01, 3.7D-01, 9.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.179525 6 C s 97 -7.818992 4 C s
159 -7.050798 6 C s 101 6.871120 4 C s
100 -6.040829 4 C pz 127 -5.556790 5 C px
99 -4.663550 4 C py 129 -4.525919 5 C pz
98 -4.267230 4 C px 194 -4.142301 8 C s
Vector 202 Occ=0.000000D+00 E= 1.383244D+00
MO Center= 5.1D-01, -3.9D-01, 3.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.613042 6 C s 97 12.321828 4 C s
126 -10.724737 5 C s 196 -6.832204 8 C py
43 -5.222095 2 N s 72 4.865967 3 O s
128 4.317772 5 C py 157 -3.919633 6 C py
158 -3.512793 6 C pz 68 -3.396708 3 O s
Vector 203 Occ=0.000000D+00 E= 1.404211D+00
MO Center= 1.6D-01, 5.1D-01, 1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.974729 4 C s 159 9.595966 6 C s
281 -9.424173 11 C s 253 -6.445288 10 C px
157 -6.173937 6 C py 314 6.198952 12 N s
283 6.113287 11 C py 196 -5.810408 8 C py
256 -5.602385 10 C s 43 -5.520909 2 N s
Vector 204 Occ=0.000000D+00 E= 1.421534D+00
MO Center= 6.3D-01, 2.5D-01, 4.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.725743 6 C s 194 -11.535493 8 C s
281 8.542658 11 C s 196 -8.023212 8 C py
43 6.737312 2 N s 126 -6.732112 5 C s
198 6.175044 8 C s 223 -5.619036 9 O s
256 -5.102282 10 C s 157 -4.970038 6 C py
Vector 205 Occ=0.000000D+00 E= 1.449622D+00
MO Center= 3.2D-01, -1.3D-02, 3.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 24.322987 10 C s 281 -18.814051 11 C s
194 -12.927066 8 C s 97 10.887045 4 C s
126 -7.981117 5 C s 159 6.794766 6 C s
155 5.288268 6 C s 310 -4.662284 12 N s
132 4.261842 5 C py 248 -3.991266 10 C s
Vector 206 Occ=0.000000D+00 E= 1.464056D+00
MO Center= 1.7D-01, 5.5D-01, 1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.512814 4 C s 155 11.979534 6 C s
281 -9.731506 11 C s 126 -6.986641 5 C s
159 -6.772519 6 C s 252 6.543825 10 C s
101 5.800670 4 C s 314 -5.815922 12 N s
194 -4.881447 8 C s 310 4.296121 12 N s
Vector 207 Occ=0.000000D+00 E= 1.475726D+00
MO Center= -4.4D-01, 5.2D-01, -5.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.193510 6 C s 101 -8.270701 4 C s
97 7.532962 4 C s 39 -5.448215 2 N s
314 -5.342759 12 N s 103 -4.974542 4 C py
343 4.968516 13 O s 281 -4.521309 11 C s
155 -4.270893 6 C s 194 -4.176690 8 C s
Vector 208 Occ=0.000000D+00 E= 1.492684D+00
MO Center= 1.4D-01, 6.9D-01, 1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -18.219406 11 C s 97 16.817696 4 C s
252 14.503489 10 C s 155 14.221222 6 C s
126 -12.794645 5 C s 194 -11.041578 8 C s
43 -6.978418 2 N s 99 -6.280484 4 C py
195 5.681290 8 C px 223 -5.558518 9 O s
Vector 209 Occ=0.000000D+00 E= 1.498652D+00
MO Center= -7.6D-03, 7.0D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 6.394529 11 C py 99 5.815955 4 C py
97 -5.591976 4 C s 126 -5.138608 5 C s
252 4.774340 10 C s 161 4.338569 6 C py
253 -4.202835 10 C px 310 -3.980543 12 N s
132 -3.818661 5 C py 155 3.747887 6 C s
Vector 210 Occ=0.000000D+00 E= 1.511044D+00
MO Center= -5.4D-01, 5.2D-01, -6.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 14.693542 11 C s 252 -7.025261 10 C s
97 -6.804691 4 C s 99 3.258090 4 C py
43 2.877798 2 N s 39 2.739925 2 N s
198 2.735563 8 C s 100 2.672971 4 C pz
254 -2.575121 10 C py 130 -2.487822 5 C s
Vector 211 Occ=0.000000D+00 E= 1.526950D+00
MO Center= 4.1D-03, -1.2D-01, 1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.491601 5 C s 155 -7.698929 6 C s
97 -6.844273 4 C s 223 6.171059 9 O s
198 6.029356 8 C s 130 -4.066762 5 C s
195 -3.964316 8 C px 43 3.522499 2 N s
132 3.365182 5 C py 103 -3.158293 4 C py
Vector 212 Occ=0.000000D+00 E= 1.547061D+00
MO Center= -2.8D-01, -8.4D-01, 2.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.428863 4 C s 283 -9.009847 11 C py
159 -8.632477 6 C s 155 7.145400 6 C s
99 -6.287457 4 C py 198 -5.743298 8 C s
39 -5.349026 2 N s 100 -5.071249 4 C pz
194 -4.895321 8 C s 253 4.818783 10 C px
Vector 213 Occ=0.000000D+00 E= 1.579010D+00
MO Center= 5.0D-01, 7.3D-01, 6.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.645780 5 C s 198 6.449264 8 C s
314 -4.015998 12 N s 101 3.485805 4 C s
281 3.410895 11 C s 194 3.263562 8 C s
257 -2.950699 10 C px 132 2.930937 5 C py
390 -2.826908 15 H s 160 2.743223 6 C px
Vector 214 Occ=0.000000D+00 E= 1.597290D+00
MO Center= 4.8D-01, -1.4D-01, 4.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.458717 6 C s 194 -10.659985 8 C s
126 -9.367824 5 C s 196 -4.603367 8 C py
39 4.316906 2 N s 157 -4.119662 6 C py
254 3.924116 10 C py 281 -3.119981 11 C s
100 2.925216 4 C pz 101 -2.827517 4 C s
Vector 215 Occ=0.000000D+00 E= 1.620680D+00
MO Center= 1.3D-01, 8.3D-01, 4.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.637609 6 C s 281 -6.474041 11 C s
252 6.124583 10 C s 256 -3.891137 10 C s
101 -3.790237 4 C s 254 3.652058 10 C py
194 -3.533237 8 C s 223 -3.325671 9 O s
310 3.271124 12 N s 195 3.167750 8 C px
Vector 216 Occ=0.000000D+00 E= 1.668392D+00
MO Center= -5.2D-01, 7.1D-01, -6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.175492 2 N s 198 -3.442854 8 C s
194 3.146965 8 C s 159 2.796617 6 C s
130 2.558804 5 C s 254 -2.568764 10 C py
41 -2.441316 2 N py 310 -2.189963 12 N s
252 -2.157690 10 C s 100 2.106046 4 C pz
Vector 217 Occ=0.000000D+00 E= 1.678579D+00
MO Center= 1.1D+00, -4.2D-01, 7.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.341219 6 C s 200 -4.023681 8 C py
256 -3.768722 10 C s 257 -3.314684 10 C px
281 -3.275361 11 C s 253 3.144195 10 C px
314 -2.991728 12 N s 39 2.764065 2 N s
198 -2.742240 8 C s 170 -2.691185 6 C dxy
Vector 218 Occ=0.000000D+00 E= 1.696982D+00
MO Center= 3.2D-01, -7.2D-01, 2.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.380663 11 C s 310 -9.853688 12 N s
155 -8.801000 6 C s 126 8.644542 5 C s
39 -7.626949 2 N s 254 -7.425972 10 C py
194 7.358433 8 C s 312 -5.342111 12 N py
252 -4.045291 10 C s 100 -3.657906 4 C pz
Vector 219 Occ=0.000000D+00 E= 1.701715D+00
MO Center= 1.4D-01, 4.0D-01, -6.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -4.914456 11 C s 39 4.587273 2 N s
42 3.928776 2 N pz 155 3.836781 6 C s
99 -3.606179 4 C py 159 2.796825 6 C s
103 -2.645093 4 C py 101 -2.571528 4 C s
100 2.373164 4 C pz 131 -2.326849 5 C px
Vector 220 Occ=0.000000D+00 E= 1.729024D+00
MO Center= -1.3D-01, -8.2D-01, 1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.331447 11 C py 99 6.181233 4 C py
97 -5.351074 4 C s 281 4.540685 11 C s
196 -3.923096 8 C py 198 -3.550144 8 C s
253 -3.440824 10 C px 310 -3.400427 12 N s
223 -2.936836 9 O s 159 2.636598 6 C s
Vector 221 Occ=0.000000D+00 E= 1.756104D+00
MO Center= 2.7D-01, -2.9D-01, 1.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.467496 6 C s 101 -4.303331 4 C s
41 -3.442921 2 N py 100 3.328994 4 C pz
103 -3.261518 4 C py 194 -3.106676 8 C s
310 3.110528 12 N s 126 -2.613714 5 C s
252 2.549885 10 C s 131 -2.125495 5 C px
Vector 222 Occ=0.000000D+00 E= 1.790703D+00
MO Center= 1.1D-01, -1.4D+00, 5.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -3.856125 14 O s 311 -3.706847 12 N px
310 3.675388 12 N s 313 -3.663400 12 N pz
339 3.274359 13 O s 252 3.097835 10 C s
281 -2.773776 11 C s 39 2.705307 2 N s
43 -2.484109 2 N s 314 -2.421284 12 N s
Vector 223 Occ=0.000000D+00 E= 1.806828D+00
MO Center= -5.8D-01, 9.8D-01, -5.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.322423 2 N pz 10 4.186446 1 O s
281 -4.131014 11 C s 99 -4.060338 4 C py
126 -3.635254 5 C s 155 3.448681 6 C s
41 3.087736 2 N py 68 -2.954244 3 O s
43 2.720317 2 N s 252 2.457872 10 C s
Vector 224 Occ=0.000000D+00 E= 1.820854D+00
MO Center= -5.5D-01, 4.2D-01, -7.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.121918 2 N py 68 -3.900505 3 O s
252 3.880206 10 C s 43 -3.296091 2 N s
42 2.671606 2 N pz 10 2.544010 1 O s
101 2.315307 4 C s 14 2.062785 1 O s
100 -1.909025 4 C pz 159 -1.815168 6 C s
Vector 225 Occ=0.000000D+00 E= 1.838801D+00
MO Center= -2.2D-01, 1.0D+00, -2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.203790 12 N s 256 -5.614184 10 C s
126 -5.281467 5 C s 310 -4.911329 12 N s
97 -4.572684 4 C s 39 3.923695 2 N s
155 3.909691 6 C s 198 3.142465 8 C s
142 -2.909987 5 C dxz 100 2.769059 4 C pz
Vector 226 Occ=0.000000D+00 E= 1.846807D+00
MO Center= -2.3D-01, -3.6D-01, -7.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.949314 2 N s 43 -6.949364 2 N s
310 6.845132 12 N s 314 -6.612784 12 N s
159 -6.251645 6 C s 256 5.845223 10 C s
101 3.799079 4 C s 283 3.706124 11 C py
198 -3.301749 8 C s 97 -3.182664 4 C s
Vector 227 Occ=0.000000D+00 E= 1.877101D+00
MO Center= 1.1D-01, 2.0D-01, 4.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.790383 2 N s 310 -4.545117 12 N s
159 -3.577463 6 C s 43 -3.367216 2 N s
155 -3.278667 6 C s 101 2.874826 4 C s
172 -2.845982 6 C dyy 194 -2.800622 8 C s
339 2.733743 13 O s 142 2.599895 5 C dxz
Vector 228 Occ=0.000000D+00 E= 1.885816D+00
MO Center= -5.6D-01, 6.7D-02, -3.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.641883 12 N s 99 -6.466825 4 C py
283 -6.270459 11 C py 97 6.127382 4 C s
281 -5.490287 11 C s 314 -4.864413 12 N s
155 4.524392 6 C s 159 -4.056306 6 C s
256 3.795015 10 C s 39 2.543015 2 N s
Vector 229 Occ=0.000000D+00 E= 1.897895D+00
MO Center= 1.0D-01, -4.8D-01, 6.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -5.516838 11 C py 97 5.074596 4 C s
310 -4.063650 12 N s 252 -3.758783 10 C s
198 3.350765 8 C s 39 -3.212134 2 N s
99 -3.133868 4 C py 130 -2.701191 5 C s
253 2.265436 10 C px 372 2.213082 14 O s
Vector 230 Occ=0.000000D+00 E= 1.912091D+00
MO Center= 1.3D-01, 9.3D-03, -2.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.866606 2 N s 310 -6.051564 12 N s
256 -5.142223 10 C s 314 4.968663 12 N s
257 -3.640056 10 C px 161 -3.555788 6 C py
200 -3.220315 8 C py 43 -2.867134 2 N s
223 2.679730 9 O s 287 2.629127 11 C py
Vector 231 Occ=0.000000D+00 E= 1.939646D+00
MO Center= -1.9D-01, 8.3D-01, -2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.912091 2 N s 97 -4.734856 4 C s
314 -4.757263 12 N s 115 -3.626593 4 C dyz
252 3.524375 10 C s 389 3.205507 15 H s
310 3.123543 12 N s 144 -2.997334 5 C dyz
112 -2.967381 4 C dxy 159 -2.854484 6 C s
Vector 232 Occ=0.000000D+00 E= 1.958329D+00
MO Center= -4.7D-02, 1.5D-01, 2.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.820152 4 C s 283 -7.691163 11 C py
99 -5.765982 4 C py 281 -4.332551 11 C s
253 3.954565 10 C px 143 3.286293 5 C dyy
43 -3.177076 2 N s 155 2.994529 6 C s
389 -2.862525 15 H s 122 2.664535 5 C s
Vector 233 Occ=0.000000D+00 E= 2.075780D+00
MO Center= 4.8D-01, -1.3D+00, 6.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.593417 12 N s 198 -3.730304 8 C s
298 3.431049 11 C dyy 194 -2.724204 8 C s
253 2.612979 10 C px 130 2.490044 5 C s
248 -2.455786 10 C s 266 -2.399229 10 C dxx
151 -2.329897 6 C s 223 -2.326148 9 O s
Vector 234 Occ=0.000000D+00 E= 2.090167D+00
MO Center= 6.2D-01, 6.7D-02, 1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.633607 2 N s 122 3.665430 5 C s
298 3.555384 11 C dyy 143 3.331602 5 C dyy
151 -3.043530 6 C s 93 -2.967803 4 C s
169 -2.879451 6 C dxx 389 -2.655988 15 H s
176 2.415838 7 H s 212 2.425875 8 C dyz
Vector 235 Occ=0.000000D+00 E= 2.099178D+00
MO Center= -6.3D-01, 1.4D+00, -9.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -6.433188 10 C s 281 6.284383 11 C s
126 6.092712 5 C s 97 -4.826411 4 C s
194 4.400608 8 C s 155 -3.886990 6 C s
310 -3.551031 12 N s 176 -2.994515 7 H s
198 2.993628 8 C s 254 -2.926133 10 C py
Vector 236 Occ=0.000000D+00 E= 2.123052D+00
MO Center= -1.2D-03, -1.5D+00, 3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.723146 10 C s 281 -4.085899 11 C s
254 3.085324 10 C py 194 -3.039177 8 C s
126 -2.455520 5 C s 97 2.288669 4 C s
155 2.245842 6 C s 314 1.927428 12 N s
39 1.888665 2 N s 198 1.859799 8 C s
Vector 237 Occ=0.000000D+00 E= 2.216714D+00
MO Center= -3.6D-01, -1.5D-01, -1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.960206 10 C s 198 -7.048197 8 C s
257 5.107385 10 C px 143 4.834121 5 C dyy
389 -4.757680 15 H s 310 4.389453 12 N s
259 4.103441 10 C pz 130 3.391131 5 C s
176 3.394297 7 H s 287 -3.363543 11 C py
Vector 238 Occ=0.000000D+00 E= 2.243557D+00
MO Center= -9.2D-02, 2.0D-01, -1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 6.363288 7 H s 143 6.153266 5 C dyy
389 -5.433084 15 H s 171 -5.215650 6 C dxz
281 4.764623 11 C s 151 -4.722841 6 C s
122 4.444129 5 C s 169 -4.258882 6 C dxx
310 -4.213029 12 N s 174 -3.371554 6 C dzz
Vector 239 Occ=0.000000D+00 E= 2.287105D+00
MO Center= -4.0D-01, 1.8D-01, -3.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.904182 7 H s 389 -3.639701 15 H s
155 3.520476 6 C s 143 3.498367 5 C dyy
314 -3.494266 12 N s 171 -3.247621 6 C dxz
126 -3.051570 5 C s 169 -2.656034 6 C dxx
151 -2.484548 6 C s 194 -2.324248 8 C s
Vector 240 Occ=0.000000D+00 E= 2.314889D+00
MO Center= -4.6D-01, -1.3D-01, -2.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.907135 2 N s 143 -2.359374 5 C dyy
114 2.210674 4 C dyy 122 -2.202168 5 C s
93 2.142384 4 C s 298 -2.137977 11 C dyy
296 2.055102 11 C dxy 151 2.035702 6 C s
248 2.034658 10 C s 389 1.975006 15 H s
Vector 241 Occ=0.000000D+00 E= 2.381724D+00
MO Center= 1.7D-01, -8.3D-01, 2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 3.756056 11 C dyy 310 -3.724338 12 N s
195 -3.327305 8 C px 159 3.205752 6 C s
283 3.194996 11 C py 266 -3.030160 10 C dxx
99 2.995251 4 C py 97 -2.881788 4 C s
281 2.870017 11 C s 93 -2.486141 4 C s
Vector 242 Occ=0.000000D+00 E= 2.426842D+00
MO Center= 2.5D-01, -2.0D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.792632 6 C s 176 6.024537 7 H s
389 -5.376655 15 H s 170 -5.030223 6 C dxy
298 -4.920954 11 C dyy 126 -4.709047 5 C s
171 -4.662585 6 C dxz 209 -4.605754 8 C dxy
143 4.410418 5 C dyy 39 4.376787 2 N s
Vector 243 Occ=0.000000D+00 E= 2.496080D+00
MO Center= -3.2D-01, -1.2D+00, 1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 5.876096 12 N s 314 -5.640147 12 N s
368 -5.056953 14 O s 339 -4.838897 13 O s
68 -3.923905 3 O s 223 -3.545692 9 O s
39 2.874390 2 N s 194 2.458969 8 C s
252 2.389979 10 C s 312 -2.270516 12 N py
Vector 244 Occ=0.000000D+00 E= 2.510011D+00
MO Center= -4.9D-01, 1.2D+00, -8.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.116259 2 N s 68 -6.410534 3 O s
310 -4.771174 12 N s 10 -4.547148 1 O s
97 -3.722669 4 C s 101 -3.740357 4 C s
281 3.682159 11 C s 159 3.585915 6 C s
70 3.399878 3 O py 339 3.224888 13 O s
Vector 245 Occ=0.000000D+00 E= 2.520856D+00
MO Center= -6.4D-02, 1.0D+00, -3.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.311011 7 H s 39 3.062920 2 N s
143 2.815280 5 C dyy 252 -2.782300 10 C s
389 -2.750196 15 H s 126 2.723707 5 C s
113 -2.601823 4 C dxz 10 -2.549491 1 O s
170 -2.538223 6 C dxy 171 -2.507489 6 C dxz
Vector 246 Occ=0.000000D+00 E= 2.537207D+00
MO Center= 7.0D-01, -9.3D-01, 4.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.288296 6 C s 256 -5.258090 10 C s
368 -5.272419 14 O s 223 4.950561 9 O s
155 -4.605224 6 C s 209 4.140642 8 C dxy
257 -3.605924 10 C px 200 -3.310522 8 C py
170 3.128544 6 C dxy 389 3.043492 15 H s
Vector 247 Occ=0.000000D+00 E= 2.560293D+00
MO Center= 1.4D-01, -1.2D+00, 2.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.200167 13 O s 223 -6.029856 9 O s
10 5.319105 1 O s 281 -5.178271 11 C s
313 -4.795078 12 N pz 97 4.217439 4 C s
155 4.182474 6 C s 195 4.138863 8 C px
368 -4.115685 14 O s 252 3.855190 10 C s
Vector 248 Occ=0.000000D+00 E= 2.572334D+00
MO Center= -7.1D-01, 9.0D-01, -1.1D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.355092 1 O s 159 6.659491 6 C s
68 -5.958333 3 O s 41 5.778998 2 N py
101 -4.608042 4 C s 42 4.363985 2 N pz
339 -3.892344 13 O s 13 3.585643 1 O pz
99 -3.557040 4 C py 72 -3.216158 3 O s
Vector 249 Occ=0.000000D+00 E= 2.597730D+00
MO Center= 7.2D-01, -1.3D+00, 5.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.529147 9 O s 159 -6.701902 6 C s
256 3.819324 10 C s 368 -3.748309 14 O s
101 3.492415 4 C s 194 -3.485250 8 C s
190 -3.375362 8 C s 252 -3.190824 10 C s
200 3.164441 8 C py 225 2.906178 9 O py
Vector 250 Occ=0.000000D+00 E= 2.682016D+00
MO Center= -1.6D-01, -1.7D+00, 4.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.569119 12 N s 97 3.236790 4 C s
281 -3.159682 11 C s 343 -3.088554 13 O s
372 -2.704671 14 O s 256 -2.563879 10 C s
326 2.472210 12 N dxz 43 -2.378878 2 N s
368 2.324244 14 O s 99 -2.006665 4 C py
Vector 251 Occ=0.000000D+00 E= 2.690331D+00
MO Center= -7.9D-01, 2.0D+00, -1.3D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.870020 2 N s 57 3.487030 2 N dyz
314 3.206879 12 N s 14 -3.180989 1 O s
72 -2.644497 3 O s 68 2.027684 3 O s
115 -1.908674 4 C dyz 54 1.847266 2 N dxy
114 -1.804586 4 C dyy 97 -1.774542 4 C s
Vector 252 Occ=0.000000D+00 E= 2.746888D+00
MO Center= 5.8D-01, 3.0D-01, 7.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.795548 8 C s 130 -3.784123 5 C s
252 3.197417 10 C s 283 3.182568 11 C py
97 -2.856723 4 C s 39 2.362494 2 N s
310 -2.333403 12 N s 99 2.012149 4 C py
372 1.907793 14 O s 314 -1.827290 12 N s
Vector 253 Occ=0.000000D+00 E= 2.823574D+00
MO Center= 6.7D-01, 6.0D-01, 6.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.120520 2 N s 97 -2.596117 4 C s
223 2.072581 9 O s 159 -1.989913 6 C s
283 1.884131 11 C py 310 -1.868435 12 N s
314 -1.748615 12 N s 198 1.647318 8 C s
389 -1.633827 15 H s 101 1.557206 4 C s
Vector 254 Occ=0.000000D+00 E= 2.862733D+00
MO Center= 8.1D-01, 1.3D+00, 9.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.433606 7 H s 223 -4.036189 9 O s
155 3.841518 6 C s 97 -3.408118 4 C s
195 2.961312 8 C px 389 2.975003 15 H s
283 2.823840 11 C py 99 2.448298 4 C py
196 -2.373124 8 C py 159 2.338028 6 C s
Vector 255 Occ=0.000000D+00 E= 2.911804D+00
MO Center= 6.7D-01, 4.5D-01, 6.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.215151 5 C s 155 -5.564510 6 C s
128 -3.645395 5 C py 156 2.567562 6 C px
389 2.266502 15 H s 97 -2.221456 4 C s
252 -2.012449 10 C s 198 -1.926121 8 C s
158 1.880235 6 C pz 314 -1.863641 12 N s
Vector 256 Occ=0.000000D+00 E= 2.934000D+00
MO Center= -6.4D-02, 1.7D-01, 7.4D-05, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -5.049193 11 C s 155 5.003664 6 C s
126 -3.415434 5 C s 99 -2.437541 4 C py
176 2.377925 7 H s 389 -2.345189 15 H s
143 2.212484 5 C dyy 161 2.123393 6 C py
151 -2.087044 6 C s 223 -2.027558 9 O s
Vector 257 Occ=0.000000D+00 E= 2.947189D+00
MO Center= 4.8D-01, 2.6D-01, 4.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.150701 6 C s 314 2.936902 12 N s
126 -2.609218 5 C s 156 -1.724850 6 C px
223 -1.625307 9 O s 159 -1.613391 6 C s
158 -1.595064 6 C pz 176 1.553013 7 H s
101 1.470226 4 C s 195 1.371726 8 C px
Vector 258 Occ=0.000000D+00 E= 2.976930D+00
MO Center= 5.9D-01, 3.4D-01, 5.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.074967 6 C s 256 4.621995 10 C s
159 -4.394327 6 C s 126 -3.742434 5 C s
200 2.604026 8 C py 252 2.473863 10 C s
194 -2.436073 8 C s 287 -2.429540 11 C py
389 -2.424667 15 H s 314 -2.377661 12 N s
Vector 259 Occ=0.000000D+00 E= 3.048706D+00
MO Center= -1.8D-02, 1.6D-01, 2.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.829673 5 C s 155 -2.008925 6 C s
314 1.892748 12 N s 252 -1.642820 10 C s
343 -1.614860 13 O s 122 -1.552524 5 C s
97 -1.431605 4 C s 41 1.348623 2 N py
389 1.354027 15 H s 339 1.212329 13 O s
Vector 260 Occ=0.000000D+00 E= 3.079503D+00
MO Center= 4.3D-01, 5.3D-01, 4.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.844344 5 C s 155 -4.289660 6 C s
43 3.273568 2 N s 198 3.274143 8 C s
314 3.117045 12 N s 128 -2.462082 5 C py
10 2.392136 1 O s 97 -2.381894 4 C s
310 -2.039451 12 N s 122 -1.950987 5 C s
Vector 261 Occ=0.000000D+00 E= 3.098555D+00
MO Center= 4.0D-01, 5.1D-01, 3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.500377 10 C s 159 3.467184 6 C s
155 2.914929 6 C s 39 2.291659 2 N s
281 -2.160725 11 C s 101 -2.076379 4 C s
14 -1.790464 1 O s 10 1.603726 1 O s
368 1.530806 14 O s 43 1.516534 2 N s
Vector 262 Occ=0.000000D+00 E= 3.133938D+00
MO Center= -1.3D-01, 2.1D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.549103 6 C s 101 3.386702 4 C s
43 -3.034726 2 N s 14 2.863954 1 O s
97 -2.825704 4 C s 372 2.543424 14 O s
10 -1.998529 1 O s 267 1.875916 10 C dxy
343 -1.742145 13 O s 155 1.708489 6 C s
Vector 263 Occ=0.000000D+00 E= 3.150301D+00
MO Center= 5.4D-01, -1.5D-01, 3.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.013078 9 O s 155 -6.225847 6 C s
198 6.200576 8 C s 126 4.703470 5 C s
372 3.997666 14 O s 130 -3.658873 5 C s
194 2.854699 8 C s 195 -2.789990 8 C px
101 2.772812 4 C s 156 2.741966 6 C px
Vector 264 Occ=0.000000D+00 E= 3.163258D+00
MO Center= 5.4D-01, -8.9D-01, 6.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.636487 12 N s 343 -6.182056 13 O s
339 5.786292 13 O s 223 4.954523 9 O s
198 4.024061 8 C s 126 3.494559 5 C s
281 2.912604 11 C s 256 -2.823642 10 C s
101 2.608995 4 C s 155 -2.590863 6 C s
Vector 265 Occ=0.000000D+00 E= 3.180881D+00
MO Center= -7.8D-02, 4.6D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.936581 6 C s 314 -3.619420 12 N s
126 -3.307794 5 C s 194 -2.722460 8 C s
283 -2.681158 11 C py 72 2.324503 3 O s
368 -2.235065 14 O s 372 2.046056 14 O s
99 -1.935346 4 C py 128 1.900077 5 C py
Vector 266 Occ=0.000000D+00 E= 3.209190D+00
MO Center= -1.9D-01, 5.7D-02, -2.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.815239 2 N s 72 -7.337504 3 O s
101 -6.539343 4 C s 314 -5.685155 12 N s
368 -5.312115 14 O s 103 -5.263298 4 C py
68 5.075287 3 O s 372 5.080770 14 O s
223 4.729357 9 O s 10 4.655417 1 O s
Vector 267 Occ=0.000000D+00 E= 3.232856D+00
MO Center= -4.7D-01, 9.6D-01, -9.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.422147 1 O s 10 -8.909542 1 O s
43 -6.840412 2 N s 72 -5.899411 3 O s
45 5.607229 2 N py 198 -4.830788 8 C s
46 4.160699 2 N pz 314 -3.509116 12 N s
343 3.378931 13 O s 285 2.887599 11 C s
Vector 268 Occ=0.000000D+00 E= 3.238461D+00
MO Center= 1.8D-01, 1.3D+00, -5.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.071181 3 O s 101 6.527291 4 C s
159 -6.412547 6 C s 68 -6.046649 3 O s
103 5.059333 4 C py 45 -4.611280 2 N py
43 -4.485039 2 N s 194 4.062008 8 C s
155 -3.818870 6 C s 131 3.571135 5 C px
Vector 269 Occ=0.000000D+00 E= 3.252574D+00
MO Center= -1.3D-01, -7.8D-01, 2.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.045916 14 O s 343 -9.041670 13 O s
368 -7.114757 14 O s 339 6.064743 13 O s
317 5.829301 12 N pz 315 5.066951 12 N px
14 5.002855 1 O s 10 -4.470294 1 O s
159 3.861465 6 C s 198 3.429622 8 C s
Vector 270 Occ=0.000000D+00 E= 3.262237D+00
MO Center= 1.7D-01, -2.5D-02, 1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.696003 14 O s 72 7.015725 3 O s
223 -5.882129 9 O s 343 -5.831531 13 O s
68 -5.795191 3 O s 368 -5.779936 14 O s
14 -5.581977 1 O s 10 4.869826 1 O s
339 4.523477 13 O s 45 -4.079190 2 N py
Vector 271 Occ=0.000000D+00 E= 3.263623D+00
MO Center= -4.5D-02, -3.2D-01, 2.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.220351 12 N s 43 9.003920 2 N s
343 -7.907311 13 O s 72 -7.818224 3 O s
159 6.993921 6 C s 101 -6.282845 4 C s
339 6.242913 13 O s 68 5.318299 3 O s
368 3.795078 14 O s 256 -3.624822 10 C s
Vector 272 Occ=0.000000D+00 E= 3.291869D+00
MO Center= 6.3D-01, 5.9D-01, 5.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.160958 9 O s 252 -5.738843 10 C s
198 4.690182 8 C s 72 3.350051 3 O s
97 3.196181 4 C s 195 -2.652259 8 C px
68 -2.629884 3 O s 283 -2.425418 11 C py
130 -2.378798 5 C s 43 -2.360295 2 N s
Vector 273 Occ=0.000000D+00 E= 3.301885D+00
MO Center= -1.5D-02, -3.9D-03, 1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.356613 13 O s 72 -6.055846 3 O s
314 -5.359598 12 N s 198 -5.019724 8 C s
68 4.358361 3 O s 256 4.308494 10 C s
259 4.160654 10 C pz 372 -4.058348 14 O s
315 -3.928608 12 N px 317 -3.928393 12 N pz
Vector 274 Occ=0.000000D+00 E= 3.336095D+00
MO Center= 3.7D-01, 3.7D-01, 3.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.853822 9 O s 252 -4.475683 10 C s
126 3.473312 5 C s 159 -3.247669 6 C s
195 -3.080020 8 C px 10 -2.692238 1 O s
43 -2.333077 2 N s 368 2.339546 14 O s
372 -2.340285 14 O s 314 2.139812 12 N s
Vector 275 Occ=0.000000D+00 E= 3.345463D+00
MO Center= 3.1D-01, 7.2D-01, 4.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -3.874942 10 C s 194 3.610764 8 C s
198 -2.384662 8 C s 130 2.178552 5 C s
372 -2.108835 14 O s 126 1.810547 5 C s
281 -1.814820 11 C s 298 -1.789752 11 C dyy
314 1.781225 12 N s 368 1.742576 14 O s
Vector 276 Occ=0.000000D+00 E= 3.364157D+00
MO Center= 3.6D-01, 2.8D-01, 4.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.396797 4 C s 43 -2.949163 2 N s
159 2.494114 6 C s 126 -2.458963 5 C s
14 2.387026 1 O s 314 2.035389 12 N s
176 1.969818 7 H s 93 -1.928116 4 C s
194 -1.896766 8 C s 45 1.585541 2 N py
Vector 277 Occ=0.000000D+00 E= 3.382360D+00
MO Center= 4.5D-01, 8.6D-01, 4.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.206679 6 C s 194 -6.168431 8 C s
281 -4.526182 11 C s 97 4.253318 4 C s
128 4.121584 5 C py 198 3.372130 8 C s
126 -3.343568 5 C s 99 -2.975826 4 C py
157 -2.820448 6 C py 256 -2.814119 10 C s
Vector 278 Occ=0.000000D+00 E= 3.407272D+00
MO Center= 5.5D-01, 6.3D-01, 6.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.130843 5 C s 159 -6.240868 6 C s
256 5.018035 10 C s 343 4.487589 13 O s
339 -3.347277 13 O s 259 3.086663 10 C pz
314 -3.081722 12 N s 194 2.945361 8 C s
257 2.934008 10 C px 97 -2.832463 4 C s
Vector 279 Occ=0.000000D+00 E= 3.452488D+00
MO Center= 9.8D-01, 3.6D-01, 8.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.975836 6 C s 126 5.677962 5 C s
194 4.654781 8 C s 97 -3.567039 4 C s
252 -3.410860 10 C s 281 2.517688 11 C s
156 2.359992 6 C px 128 -2.342235 5 C py
158 2.156850 6 C pz 310 2.094681 12 N s
Vector 280 Occ=0.000000D+00 E= 3.468664D+00
MO Center= 8.3D-01, -4.1D-02, 6.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -2.821578 13 O s 159 2.687513 6 C s
97 2.585580 4 C s 101 -2.100704 4 C s
343 1.864252 13 O s 157 -1.833439 6 C py
252 -1.749127 10 C s 212 -1.694416 8 C dyz
368 1.607179 14 O s 161 1.549207 6 C py
Vector 281 Occ=0.000000D+00 E= 3.488404D+00
MO Center= 2.9D-01, 1.3D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.816424 6 C s 97 2.682216 4 C s
252 -2.490760 10 C s 39 -2.039519 2 N s
68 1.960413 3 O s 281 1.712266 11 C s
122 1.683625 5 C s 126 -1.678193 5 C s
194 -1.623511 8 C s 266 -1.438343 10 C dxx
Vector 282 Occ=0.000000D+00 E= 3.516657D+00
MO Center= 4.9D-01, 2.0D-01, 4.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.718582 11 C s 310 -3.301883 12 N s
194 -2.722545 8 C s 254 -2.489844 10 C py
339 2.440652 13 O s 101 -2.406139 4 C s
159 2.348077 6 C s 223 -2.349028 9 O s
209 -2.096076 8 C dxy 190 1.825354 8 C s
Vector 283 Occ=0.000000D+00 E= 3.525249D+00
MO Center= 6.4D-01, 3.9D-01, 5.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.519148 6 C s 252 -5.364699 10 C s
101 -4.493991 4 C s 97 2.841227 4 C s
39 -2.530783 2 N s 194 -2.330258 8 C s
314 2.105801 12 N s 209 -2.036162 8 C dxy
170 -1.971741 6 C dxy 131 -1.854817 5 C px
Vector 284 Occ=0.000000D+00 E= 3.545893D+00
MO Center= 1.1D-01, 9.9D-01, 2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.080802 5 C s 252 -3.592617 10 C s
100 -3.422961 4 C pz 281 3.334701 11 C s
98 -2.992766 4 C px 97 -2.762576 4 C s
129 -2.044890 5 C pz 389 -1.985241 15 H s
282 1.909250 11 C px 283 -1.736006 11 C py
Vector 285 Occ=0.000000D+00 E= 3.560991D+00
MO Center= 7.0D-01, 1.4D-01, 5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.421355 11 C s 97 -4.698463 4 C s
194 3.894884 8 C s 195 -3.277367 8 C px
252 -3.253906 10 C s 253 -3.146134 10 C px
283 2.662587 11 C py 256 -2.596157 10 C s
254 -2.391049 10 C py 99 2.316585 4 C py
Vector 286 Occ=0.000000D+00 E= 3.575959D+00
MO Center= 3.6D-01, 3.0D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.411655 4 C s 126 -6.152011 5 C s
155 4.392490 6 C s 281 -4.338295 11 C s
128 3.577041 5 C py 194 -3.239767 8 C s
159 2.829010 6 C s 156 -2.599109 6 C px
256 -2.481339 10 C s 257 -2.456660 10 C px
Vector 287 Occ=0.000000D+00 E= 3.604665D+00
MO Center= 2.1D-01, 1.1D-01, 1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.067147 11 C s 97 -5.361779 4 C s
194 4.652216 8 C s 252 -3.258431 10 C s
99 3.016306 4 C py 155 -2.791123 6 C s
283 2.748556 11 C py 198 -2.460994 8 C s
257 2.159785 10 C px 159 -2.123159 6 C s
Vector 288 Occ=0.000000D+00 E= 3.632986D+00
MO Center= -5.7D-02, 5.6D-01, -1.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.891337 8 C s 252 -3.506129 10 C s
155 -2.802965 6 C s 314 2.721230 12 N s
253 -2.175521 10 C px 159 1.687088 6 C s
99 1.610419 4 C py 343 -1.576968 13 O s
256 -1.457841 10 C s 281 1.416267 11 C s
Vector 289 Occ=0.000000D+00 E= 3.642389D+00
MO Center= 5.0D-01, 7.7D-01, 6.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.858087 6 C s 161 -2.704233 6 C py
281 2.581481 11 C s 198 -2.375882 8 C s
159 2.205924 6 C s 126 -2.072933 5 C s
130 2.045288 5 C s 128 1.980556 5 C py
158 -1.815681 6 C pz 200 -1.767103 8 C py
Vector 290 Occ=0.000000D+00 E= 3.664174D+00
MO Center= 2.0D-01, -2.3D-03, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.864764 4 C s 281 -4.623546 11 C s
198 -3.062273 8 C s 99 -2.868251 4 C py
194 2.367571 8 C s 196 2.244165 8 C py
130 2.213030 5 C s 159 -2.207146 6 C s
157 2.088031 6 C py 283 -1.941653 11 C py
Vector 291 Occ=0.000000D+00 E= 3.678525D+00
MO Center= 1.3D-01, 2.6D-01, 2.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.564386 10 C s 281 -6.095192 11 C s
194 -5.926808 8 C s 97 4.847201 4 C s
126 -3.298163 5 C s 155 3.193828 6 C s
254 2.388980 10 C py 172 -2.371497 6 C dyy
122 2.248655 5 C s 389 -2.211530 15 H s
Vector 292 Occ=0.000000D+00 E= 3.695647D+00
MO Center= 2.7D-01, 4.0D-01, 2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.678138 11 C s 176 -2.752037 7 H s
254 -2.709210 10 C py 314 -2.327610 12 N s
253 2.288451 10 C px 151 2.228544 6 C s
310 -2.175431 12 N s 122 -2.114787 5 C s
389 2.032881 15 H s 169 1.906615 6 C dxx
Vector 293 Occ=0.000000D+00 E= 3.731438D+00
MO Center= 4.3D-01, 3.5D-01, 4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.785467 4 C s 281 -4.640045 11 C s
252 3.927849 10 C s 283 -3.434998 11 C py
159 -3.401321 6 C s 126 -3.260370 5 C s
256 2.835696 10 C s 155 2.777014 6 C s
99 -2.603575 4 C py 267 2.559291 10 C dxy
Vector 294 Occ=0.000000D+00 E= 3.796402D+00
MO Center= -1.4D-01, 4.8D-01, -3.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.997824 15 H s 256 3.705945 10 C s
159 -3.541713 6 C s 143 -3.331737 5 C dyy
161 3.170164 6 C py 200 3.060840 8 C py
257 2.996422 10 C px 115 -2.410946 4 C dyz
283 -2.350325 11 C py 126 2.231653 5 C s
Vector 295 Occ=0.000000D+00 E= 3.807070D+00
MO Center= 4.6D-01, 1.0D-01, 4.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.838209 4 C s 194 -4.396195 8 C s
283 -4.214656 11 C py 99 -3.573399 4 C py
155 3.130642 6 C s 267 2.824786 10 C dxy
281 -2.709997 11 C s 156 -2.442114 6 C px
253 2.426048 10 C px 211 2.272906 8 C dyy
Vector 296 Occ=0.000000D+00 E= 3.818909D+00
MO Center= -7.8D-02, 5.1D-01, 3.7D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.437176 11 C s 155 3.071170 6 C s
176 2.984392 7 H s 198 2.961210 8 C s
151 -2.896966 6 C s 252 -2.765898 10 C s
126 -2.478903 5 C s 130 -2.223388 5 C s
99 2.132241 4 C py 97 -2.003357 4 C s
Vector 297 Occ=0.000000D+00 E= 3.861148D+00
MO Center= 2.2D-01, 6.3D-01, 2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.102319 6 C s 114 -2.596044 4 C dyy
283 2.576696 11 C py 159 -2.548045 6 C s
101 2.433064 4 C s 95 2.049234 4 C py
277 2.052773 11 C s 209 2.025703 8 C dxy
298 1.962385 11 C dyy 72 1.901099 3 O s
Vector 298 Occ=0.000000D+00 E= 3.912571D+00
MO Center= -1.1D-01, 1.6D-01, -1.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.359394 10 C s 281 -9.009979 11 C s
97 7.523681 4 C s 194 -7.124281 8 C s
126 -6.547520 5 C s 155 6.109790 6 C s
159 3.929089 6 C s 254 3.783172 10 C py
101 -2.959689 4 C s 128 2.869438 5 C py
Vector 299 Occ=0.000000D+00 E= 3.925459D+00
MO Center= 4.0D-01, 4.7D-02, 5.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.081740 10 C s 126 -3.312097 5 C s
281 -3.137133 11 C s 194 -2.615576 8 C s
389 -2.400658 15 H s 97 2.353432 4 C s
143 2.321497 5 C dyy 254 1.951974 10 C py
314 1.837492 12 N s 198 1.776409 8 C s
Vector 300 Occ=0.000000D+00 E= 3.952544D+00
MO Center= 9.8D-01, 1.5D+00, 1.1D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.485904 8 C s 130 -2.820837 5 C s
101 2.190976 4 C s 126 1.933113 5 C s
159 -1.664095 6 C s 100 -1.537325 4 C pz
43 -1.478139 2 N s 257 -1.257702 10 C px
256 -1.140850 10 C s 115 1.134066 4 C dyz
Vector 301 Occ=0.000000D+00 E= 3.966254D+00
MO Center= 7.5D-01, 4.8D-01, 7.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.825089 6 C s 176 4.805978 7 H s
170 -4.726297 6 C dxy 281 -4.191929 11 C s
171 -3.657597 6 C dxz 126 -2.676404 5 C s
254 2.654342 10 C py 161 -2.401256 6 C py
209 -2.402111 8 C dxy 173 -2.291876 6 C dyz
Vector 302 Occ=0.000000D+00 E= 3.982495D+00
MO Center= 2.2D-01, 7.2D-01, 3.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.870911 5 C s 97 -6.852554 4 C s
155 -5.952627 6 C s 281 5.725276 11 C s
122 -5.189293 5 C s 143 -4.743069 5 C dyy
389 4.636576 15 H s 151 3.519509 6 C s
176 -3.437619 7 H s 252 -3.231957 10 C s
Vector 303 Occ=0.000000D+00 E= 4.005870D+00
MO Center= 9.1D-01, 1.8D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.626961 6 C s 155 3.419661 6 C s
126 -2.752088 5 C s 194 -2.715623 8 C s
281 -2.187372 11 C s 101 -2.121946 4 C s
252 1.998119 10 C s 97 1.668589 4 C s
170 1.671110 6 C dxy 209 1.636333 8 C dxy
Vector 304 Occ=0.000000D+00 E= 4.077972D+00
MO Center= 4.6D-01, 1.8D-01, 4.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.160536 4 C s 298 -4.018846 11 C dyy
97 -3.911612 4 C s 277 -3.494240 11 C s
151 3.116796 6 C s 281 3.130326 11 C s
114 2.839108 4 C dyy 172 2.675360 6 C dyy
198 2.624995 8 C s 122 -2.547706 5 C s
Vector 305 Occ=0.000000D+00 E= 4.128897D+00
MO Center= 8.3D-01, 3.8D-01, 7.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.058960 15 H s 252 -2.852123 10 C s
143 -2.699800 5 C dyy 171 2.459039 6 C dxz
209 2.460026 8 C dxy 176 -2.327865 7 H s
170 2.258064 6 C dxy 97 2.082178 4 C s
159 2.041006 6 C s 223 -1.823800 9 O s
Vector 306 Occ=0.000000D+00 E= 4.155274D+00
MO Center= 6.7D-01, 1.2D+00, 7.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.509888 4 C s 126 -3.425594 5 C s
256 3.193975 10 C s 252 -2.635507 10 C s
194 2.346521 8 C s 200 2.308579 8 C py
161 2.261062 6 C py 257 2.265550 10 C px
281 -2.112262 11 C s 93 -1.862584 4 C s
Vector 307 Occ=0.000000D+00 E= 4.217202D+00
MO Center= 1.0D+00, 1.6D+00, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.796382 6 C s 159 -5.885728 6 C s
126 -4.584581 5 C s 127 -4.557401 5 C px
157 4.538318 6 C py 198 -3.946189 8 C s
156 -3.676886 6 C px 101 3.655053 4 C s
99 -3.630560 4 C py 129 -3.297269 5 C pz
Vector 308 Occ=0.000000D+00 E= 4.253152D+00
MO Center= 1.0D+00, 5.8D-01, 9.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.238916 7 H s 159 3.698886 6 C s
171 -3.304640 6 C dxz 252 2.878379 10 C s
101 -2.759889 4 C s 155 -2.659249 6 C s
389 -2.636559 15 H s 281 -2.566124 11 C s
194 2.460418 8 C s 143 2.289157 5 C dyy
Vector 309 Occ=0.000000D+00 E= 4.310071D+00
MO Center= 1.4D-01, 5.5D-01, 2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 4.102145 11 C dyy 115 -3.429998 4 C dyz
209 3.030832 8 C dxy 170 2.886910 6 C dxy
281 2.820417 11 C s 151 -2.721988 6 C s
172 -2.672270 6 C dyy 198 2.653658 8 C s
277 2.664202 11 C s 266 -2.586602 10 C dxx
Vector 310 Occ=0.000000D+00 E= 4.401497D+00
MO Center= -5.4D-01, -1.0D+00, -5.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.250224 11 C py 99 2.852929 4 C py
198 -2.483030 8 C s 97 -2.164243 4 C s
253 -1.812321 10 C px 281 1.785116 11 C s
343 1.629048 13 O s 101 -1.555276 4 C s
317 -1.522840 12 N pz 372 -1.500017 14 O s
Vector 311 Occ=0.000000D+00 E= 4.438175D+00
MO Center= -7.9D-01, 7.6D-01, -8.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.848357 6 C s 101 -6.800525 4 C s
103 -3.412751 4 C py 131 -3.257722 5 C px
72 -2.709317 3 O s 104 -2.656318 4 C pz
45 2.465041 2 N py 133 -2.274512 5 C pz
130 -2.140601 5 C s 160 -1.988268 6 C px
Vector 312 Occ=0.000000D+00 E= 4.523966D+00
MO Center= -2.3D-02, 4.6D-01, 9.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.666394 11 C s 126 3.465279 5 C s
97 2.415897 4 C s 277 1.574052 11 C s
223 1.238794 9 O s 93 -1.216060 4 C s
249 1.162273 10 C px 176 -1.144995 7 H s
132 1.122128 5 C py 122 -1.044600 5 C s
Vector 313 Occ=0.000000D+00 E= 4.608472D+00
MO Center= -2.0D-01, -9.0D-01, 2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.945555 4 C s 198 2.691385 8 C s
389 -2.656000 15 H s 143 2.271154 5 C dyy
159 -2.013347 6 C s 97 1.968552 4 C s
176 1.964036 7 H s 103 1.812350 4 C py
252 -1.757986 10 C s 133 1.633303 5 C pz
Vector 314 Occ=0.000000D+00 E= 4.691199D+00
MO Center= -6.5D-01, 1.5D+00, -8.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.268076 2 N s 126 -2.018590 5 C s
252 1.824598 10 C s 101 1.780200 4 C s
122 1.712802 5 C s 114 -1.662718 4 C dyy
248 -1.612442 10 C s 93 -1.595708 4 C s
298 1.405645 11 C dyy 159 -1.379696 6 C s
Vector 315 Occ=0.000000D+00 E= 4.749005D+00
MO Center= 1.3D-01, -2.7D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.626100 15 H s 176 -3.135812 7 H s
143 -2.939227 5 C dyy 97 -2.550606 4 C s
171 2.313350 6 C dxz 310 -2.062160 12 N s
93 1.981565 4 C s 144 -1.687961 5 C dyz
159 -1.643495 6 C s 101 1.634776 4 C s
Vector 316 Occ=0.000000D+00 E= 4.805583D+00
MO Center= -5.1D-01, 1.3D+00, -6.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.084228 5 C s 159 2.064944 6 C s
256 -1.568923 10 C s 298 -1.191378 11 C dyy
48 1.076045 2 N dxy 257 -1.074210 10 C px
54 -1.018936 2 N dxy 99 -0.951457 4 C py
283 -0.950825 11 C py 132 0.936837 5 C py
Vector 317 Occ=0.000000D+00 E= 4.828245D+00
MO Center= 8.9D-01, 6.2D-01, 1.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.221277 6 C s 194 1.653474 8 C s
389 1.407989 15 H s 177 -1.347652 7 H s
160 1.324935 6 C px 130 1.252455 5 C s
126 1.237214 5 C s 200 -1.214192 8 C py
201 -1.196343 8 C pz 176 -1.165352 7 H s
Vector 318 Occ=0.000000D+00 E= 4.853445D+00
MO Center= -2.8D-01, -5.0D-01, -2.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.487618 10 C s 256 2.357423 10 C s
281 -2.069267 11 C s 200 1.656632 8 C py
257 1.637132 10 C px 159 -1.474687 6 C s
283 1.315386 11 C py 310 -1.260053 12 N s
161 1.203277 6 C py 143 -1.195972 5 C dyy
Vector 319 Occ=0.000000D+00 E= 4.863694D+00
MO Center= -7.5D-01, 1.1D+00, -9.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.097055 10 C s 281 -2.477642 11 C s
126 -2.118270 5 C s 310 -1.562624 12 N s
155 1.518659 6 C s 39 1.368697 2 N s
128 1.063056 5 C py 389 -1.044464 15 H s
97 1.017888 4 C s 122 0.973567 5 C s
Vector 320 Occ=0.000000D+00 E= 4.896663D+00
MO Center= -4.1D-01, -1.7D+00, 2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.980920 11 C s 97 -3.235108 4 C s
252 -2.933202 10 C s 155 -2.500084 6 C s
126 1.666944 5 C s 254 -1.530079 10 C py
223 1.409868 9 O s 198 1.292774 8 C s
196 1.213393 8 C py 209 1.186573 8 C dxy
Vector 321 Occ=0.000000D+00 E= 4.994713D+00
MO Center= -4.9D-01, 5.1D-01, -4.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.285243 12 N s 72 2.219441 3 O s
45 -1.661542 2 N py 14 -1.632536 1 O s
281 -1.402511 11 C s 298 1.371674 11 C dyy
95 1.342143 4 C py 277 1.143580 11 C s
268 -1.119221 10 C dxz 97 1.105633 4 C s
Vector 322 Occ=0.000000D+00 E= 5.001496D+00
MO Center= -1.5D-01, -1.8D+00, 4.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.069674 13 O s 372 -2.187725 14 O s
317 -2.001907 12 N pz 315 -1.926625 12 N px
310 -1.511526 12 N s 314 -1.423003 12 N s
256 1.382303 10 C s 259 1.350359 10 C pz
97 1.290490 4 C s 328 -1.179652 12 N dyz
Vector 323 Occ=0.000000D+00 E= 5.021998D+00
MO Center= -5.6D-01, 1.5D+00, -9.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.417202 8 C s 130 -1.506442 5 C s
14 -1.445365 1 O s 343 -1.438762 13 O s
97 -1.363569 4 C s 317 1.074900 12 N pz
372 1.015655 14 O s 257 -0.963173 10 C px
161 0.953856 6 C py 159 0.937127 6 C s
Vector 324 Occ=0.000000D+00 E= 5.042907D+00
MO Center= -1.0D+00, 1.9D+00, -1.7D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -1.463730 10 C s 198 1.365816 8 C s
281 1.289380 11 C s 155 -1.206420 6 C s
7 1.057115 1 O px 44 -1.053009 2 N px
130 -0.989302 5 C s 126 0.923253 5 C s
3 -0.842272 1 O px 65 0.846180 3 O px
Vector 325 Occ=0.000000D+00 E= 5.045107D+00
MO Center= -5.1D-01, -6.6D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -4.962379 10 C s 198 4.626502 8 C s
257 -4.007182 10 C px 259 -3.456087 10 C pz
372 2.925816 14 O s 315 2.824284 12 N px
159 2.769055 6 C s 72 2.616908 3 O s
45 -2.568167 2 N py 14 -2.545009 1 O s
Vector 326 Occ=0.000000D+00 E= 5.056465D+00
MO Center= -6.0D-01, -6.2D-01, -2.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.392389 6 C s 200 -2.119883 8 C py
198 -2.099882 8 C s 281 -1.728402 11 C s
314 1.674039 12 N s 130 1.455882 5 C s
256 -1.311867 10 C s 160 1.260653 6 C px
258 1.266708 10 C py 14 1.221084 1 O s
Vector 327 Occ=0.000000D+00 E= 5.058237D+00
MO Center= -6.7D-01, -2.0D+00, -1.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.421626 6 C s 256 -2.442920 10 C s
257 -2.176195 10 C px 97 1.590620 4 C s
200 -1.493910 8 C py 14 1.434473 1 O s
281 -1.431887 11 C s 287 1.431530 11 C py
283 -1.322188 11 C py 45 1.263567 2 N py
Vector 328 Occ=0.000000D+00 E= 5.074107D+00
MO Center= -1.3D-01, -6.7D-01, 1.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.601417 8 C s 130 -2.373895 5 C s
314 -2.126764 12 N s 43 -1.971970 2 N s
281 -1.937213 11 C s 101 1.799321 4 C s
159 -1.662107 6 C s 97 1.560493 4 C s
194 -1.376146 8 C s 72 1.262314 3 O s
Vector 329 Occ=0.000000D+00 E= 5.090058D+00
MO Center= -5.0D-01, 1.1D+00, -8.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.147056 8 C s 101 3.368521 4 C s
130 -3.090338 5 C s 256 -3.104484 10 C s
257 -2.253671 10 C px 43 2.183734 2 N s
259 -2.135185 10 C pz 57 1.980270 2 N dyz
115 -1.875141 4 C dyz 102 1.786282 4 C px
Vector 330 Occ=0.000000D+00 E= 5.116149D+00
MO Center= 1.3D+00, -8.6D-01, 7.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.442074 6 C s 201 -1.937175 8 C pz
257 -1.738136 10 C px 200 -1.533443 8 C py
256 -1.510278 10 C s 161 -1.483537 6 C py
314 -1.409423 12 N s 198 -1.232287 8 C s
122 -1.187108 5 C s 222 1.166899 9 O pz
Vector 331 Occ=0.000000D+00 E= 5.152097D+00
MO Center= 8.5D-01, 1.3D+00, 9.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.576496 5 C dyy 151 -2.153006 6 C s
169 -1.973002 6 C dxx 171 -1.921158 6 C dxz
122 1.810952 5 C s 314 -1.808219 12 N s
152 1.599733 6 C px 256 1.585682 10 C s
259 1.552376 10 C pz 389 -1.490690 15 H s
Vector 332 Occ=0.000000D+00 E= 5.196299D+00
MO Center= -2.8D-01, -1.4D+00, 1.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.158848 12 N s 314 -5.708113 12 N s
281 -3.887510 11 C s 155 3.437110 6 C s
126 -3.222517 5 C s 39 3.072765 2 N s
194 -2.757706 8 C s 43 -2.738442 2 N s
343 2.443088 13 O s 248 -2.264884 10 C s
Vector 333 Occ=0.000000D+00 E= 5.239177D+00
MO Center= -4.9D-01, 1.3D+00, -7.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.465739 2 N s 281 -3.384425 11 C s
93 -3.309937 4 C s 126 -3.304964 5 C s
43 -3.247554 2 N s 114 -2.723437 4 C dyy
252 2.569367 10 C s 100 2.373281 4 C pz
159 2.363184 6 C s 279 2.176740 11 C py
Vector 334 Occ=0.000000D+00 E= 5.357145D+00
MO Center= 4.9D-01, -1.5D+00, 5.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 3.562469 10 C s 200 3.117609 8 C py
159 -2.781902 6 C s 161 2.757393 6 C py
257 2.751457 10 C px 155 2.537974 6 C s
201 1.861738 8 C pz 126 -1.809632 5 C s
196 -1.730232 8 C py 157 -1.684945 6 C py
Vector 335 Occ=0.000000D+00 E= 5.431083D+00
MO Center= -2.7D-01, -1.9D+00, 4.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 2.445213 12 N dxz 198 1.793508 8 C s
312 -1.629520 12 N py 155 -1.527040 6 C s
327 -1.374203 12 N dyy 268 -1.291039 10 C dxz
57 -1.270053 2 N dyz 101 1.255534 4 C s
254 -1.211043 10 C py 194 1.135242 8 C s
Vector 336 Occ=0.000000D+00 E= 5.464290D+00
MO Center= -4.1D-02, -3.0D-02, -2.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.337601 2 N dyz 155 -2.275990 6 C s
126 2.122822 5 C s 196 2.076447 8 C py
267 2.081990 10 C dxy 328 1.685621 12 N dyz
270 1.598459 10 C dyz 253 1.585911 10 C px
277 1.585781 11 C s 100 -1.536501 4 C pz
Vector 337 Occ=0.000000D+00 E= 5.472599D+00
MO Center= -1.8D-01, 1.8D-01, -3.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.855118 11 C py 57 2.594818 2 N dyz
97 -2.495642 4 C s 253 -2.282460 10 C px
281 2.222351 11 C s 99 2.190027 4 C py
161 1.877444 6 C py 267 -1.798491 10 C dxy
279 1.784502 11 C py 256 1.746731 10 C s
Vector 338 Occ=0.000000D+00 E= 5.480248D+00
MO Center= -9.4D-01, 1.7D+00, -1.4D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.567714 4 C dyz 56 -2.075401 2 N dyy
58 1.925247 2 N dzz 113 1.527482 4 C dxz
55 1.404893 2 N dxz 281 -1.383608 11 C s
116 1.370716 4 C dzz 114 -1.216582 4 C dyy
8 -1.192577 1 O py 122 -1.184678 5 C s
Vector 339 Occ=0.000000D+00 E= 6.341843D+00
MO Center= -5.8D-01, -1.8D+00, 1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 2.298103 10 C s 310 2.266469 12 N s
198 -2.018919 8 C s 314 -1.907669 12 N s
306 -1.848826 12 N s 326 -1.515216 12 N dxz
329 -1.411653 12 N dzz 324 -1.382855 12 N dxx
257 1.315631 10 C px 259 1.204559 10 C pz
Vector 340 Occ=0.000000D+00 E= 6.349241D+00
MO Center= 8.5D-01, -1.3D-01, 1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 2.291847 8 C s 176 2.097393 7 H s
209 -2.013948 8 C dxy 171 -1.830591 6 C dxz
208 1.755589 8 C dxx 39 -1.633648 2 N s
191 1.522531 8 C px 220 1.505681 9 O px
101 -1.418783 4 C s 122 1.424213 5 C s
Vector 341 Occ=0.000000D+00 E= 6.382355D+00
MO Center= 3.6D-01, 7.8D-01, -3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.367123 8 C dxy 171 1.630220 6 C dxz
191 -1.608609 8 C px 176 -1.587344 7 H s
115 -1.499450 4 C dyz 66 1.427827 3 O py
56 1.403034 2 N dyy 298 1.355319 11 C dyy
314 1.331498 12 N s 39 -1.281157 2 N s
Vector 342 Occ=0.000000D+00 E= 6.438106D+00
MO Center= -1.1D+00, 2.2D+00, -1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.951751 2 N py 99 -1.665594 4 C py
14 1.633792 1 O s 38 1.529583 2 N pz
41 1.508803 2 N py 9 1.373927 1 O pz
72 -1.319409 3 O s 68 -1.293442 3 O s
10 1.281181 1 O s 66 1.260228 3 O py
Vector 343 Occ=0.000000D+00 E= 6.440224D+00
MO Center= -3.9D-01, -2.7D+00, 6.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 2.034600 12 N pz 343 -1.774055 13 O s
307 1.669276 12 N px 313 1.488130 12 N pz
328 -1.465652 12 N dyz 372 1.443240 14 O s
338 1.389151 13 O pz 368 1.313677 14 O s
325 -1.282975 12 N dxy 339 -1.242340 13 O s
Vector 344 Occ=0.000000D+00 E= 6.726621D+00
MO Center= -1.1D+00, 2.3D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.454471 11 C s 19 -1.293966 1 O dxy
78 -0.836210 3 O dxz 159 0.796972 6 C s
252 -0.746333 10 C s 99 0.656737 4 C py
25 0.628704 1 O dxy 126 -0.625654 5 C s
101 -0.572927 4 C s 22 0.555004 1 O dyz
Vector 345 Occ=0.000000D+00 E= 6.740466D+00
MO Center= -3.7D-01, -2.8D+00, 7.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.120373 4 C s 155 1.057785 6 C s
283 -1.053416 11 C py 194 -1.040492 8 C s
256 0.794440 10 C s 351 -0.790510 13 O dyz
347 0.698952 13 O dxx 377 -0.684688 14 O dxy
252 -0.675286 10 C s 253 0.674216 10 C px
Vector 346 Occ=0.000000D+00 E= 6.755289D+00
MO Center= -9.9D-01, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.989713 3 O dxz 19 -0.894061 1 O dxy
281 -0.739461 11 C s 198 -0.735781 8 C s
39 0.729545 2 N s 99 -0.726715 4 C py
130 0.636465 5 C s 20 0.614459 1 O dxz
101 0.529317 4 C s 84 -0.514447 3 O dxz
Vector 347 Occ=0.000000D+00 E= 6.778717D+00
MO Center= -4.2D-01, -2.6D+00, 4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.914130 4 C s 281 -1.464290 11 C s
283 -1.311611 11 C py 103 1.045389 4 C py
101 0.938166 4 C s 99 -0.875190 4 C py
253 0.818013 10 C px 377 -0.790941 14 O dxy
198 0.649070 8 C s 200 -0.631181 8 C py
Vector 348 Occ=0.000000D+00 E= 6.799805D+00
MO Center= 2.0D+00, -1.3D+00, 1.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.069932 9 O dyz 232 -0.866555 9 O dxy
343 -0.764229 13 O s 236 0.680306 9 O dzz
281 0.680995 11 C s 252 -0.657054 10 C s
283 0.654054 11 C py 99 0.604707 4 C py
241 -0.586886 9 O dyz 97 -0.579690 4 C s
Vector 349 Occ=0.000000D+00 E= 6.820206D+00
MO Center= -9.2D-01, 1.9D+00, -1.4D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.633740 2 N s 101 -1.106055 4 C s
159 1.037813 6 C s 281 -0.997067 11 C s
99 -0.963083 4 C py 78 -0.946021 3 O dxz
314 -0.787645 12 N s 103 -0.759473 4 C py
72 -0.681761 3 O s 132 0.657769 5 C py
Vector 350 Occ=0.000000D+00 E= 6.828919D+00
MO Center= -6.3D-01, -1.6D+00, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.014830 12 N s 159 1.210266 6 C s
194 -1.208351 8 C s 256 -1.184321 10 C s
380 1.011247 14 O dyz 281 -0.870665 11 C s
348 -0.860884 13 O dxy 101 -0.845018 4 C s
254 0.799938 10 C py 343 -0.789629 13 O s
Vector 351 Occ=0.000000D+00 E= 6.837176D+00
MO Center= -7.4D-01, -1.6D+00, -4.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.258330 12 N pz 99 -1.016909 4 C py
343 -1.020827 13 O s 368 1.016417 14 O s
311 0.984314 12 N px 281 -0.962169 11 C s
339 -0.960384 13 O s 380 -0.948321 14 O dyz
97 0.931111 4 C s 348 -0.889739 13 O dxy
Vector 352 Occ=0.000000D+00 E= 6.840219D+00
MO Center= -7.7D-01, 5.3D-01, -9.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.400941 2 N py 68 -1.179268 3 O s
256 1.131175 10 C s 252 1.055981 10 C s
10 1.020938 1 O s 314 -0.854542 12 N s
348 0.837022 13 O dxy 42 0.831643 2 N pz
259 0.785186 10 C pz 99 -0.766786 4 C py
Vector 353 Occ=0.000000D+00 E= 6.861893D+00
MO Center= 2.2D+00, -1.2D+00, 1.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.512973 8 C dxy 314 -1.316732 12 N s
212 1.090088 8 C dyz 233 1.075571 9 O dxz
235 1.068426 9 O dyz 170 1.013846 6 C dxy
266 -1.012403 10 C dxx 298 0.979680 11 C dyy
248 -0.949683 10 C s 126 0.914614 5 C s
Vector 354 Occ=0.000000D+00 E= 6.933119D+00
MO Center= -1.0D+00, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.494585 11 C s 77 1.317772 3 O dxy
99 1.073479 4 C py 126 -0.973942 5 C s
83 -0.954762 3 O dxy 283 0.837476 11 C py
20 0.815483 1 O dxz 54 -0.638059 2 N dxy
26 -0.613447 1 O dxz 80 -0.606770 3 O dyz
Vector 355 Occ=0.000000D+00 E= 6.947988D+00
MO Center= -3.5D-01, -2.8D+00, 7.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.344643 11 C py 97 1.321913 4 C s
253 0.870502 10 C px 194 -0.857868 8 C s
348 0.832846 13 O dxy 252 -0.755063 10 C s
352 0.712310 13 O dzz 380 0.649490 14 O dyz
155 0.639483 6 C s 99 -0.627499 4 C py
Vector 356 Occ=0.000000D+00 E= 6.968678D+00
MO Center= -9.9D-01, 1.7D+00, -1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.482880 4 C s 126 -1.475374 5 C s
281 -1.290637 11 C s 77 1.053550 3 O dxy
252 0.854402 10 C s 159 0.792444 6 C s
83 -0.725594 3 O dxy 19 -0.682465 1 O dxy
20 -0.667533 1 O dxz 98 0.660712 4 C px
Vector 357 Occ=0.000000D+00 E= 6.987940D+00
MO Center= -7.3D-01, -2.2D+00, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.159391 11 C s 252 -2.737265 10 C s
155 -1.562593 6 C s 254 -1.489809 10 C py
126 1.457097 5 C s 97 -1.203291 4 C s
253 1.173889 10 C px 196 1.127760 8 C py
282 0.843919 11 C px 283 -0.839443 11 C py
Vector 358 Occ=0.000000D+00 E= 7.032384D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -1.093335 9 O dyz 233 1.028377 9 O dxz
241 0.811264 9 O dyz 239 -0.754398 9 O dxz
231 -0.746391 9 O dxx 254 -0.696091 10 C py
159 0.685527 6 C s 253 -0.686838 10 C px
281 0.656391 11 C s 212 0.557401 8 C dyz
Vector 359 Occ=0.000000D+00 E= 7.039699D+00
MO Center= -1.0D+00, 2.4D+00, -1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.242615 3 O dyz 155 -1.085689 6 C s
41 -1.009928 2 N py 22 -0.873828 1 O dyz
86 -0.864277 3 O dyz 10 -0.790185 1 O s
68 0.755907 3 O s 99 0.759137 4 C py
42 -0.732069 2 N pz 97 -0.669467 4 C s
Vector 360 Occ=0.000000D+00 E= 7.046107D+00
MO Center= -4.8D-01, -2.8D+00, 5.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.342294 11 C s 97 -1.111824 4 C s
349 -0.951526 13 O dxz 252 -0.930443 10 C s
313 0.871266 12 N pz 378 0.786172 14 O dxz
339 -0.741902 13 O s 368 0.730343 14 O s
99 0.715857 4 C py 377 -0.700689 14 O dxy
Vector 361 Occ=0.000000D+00 E= 7.178359D+00
MO Center= -6.0D-01, -1.9D+00, 2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.543826 12 N s 314 -1.483309 12 N s
281 1.460401 11 C s 312 -1.339073 12 N py
256 1.265126 10 C s 39 -1.063537 2 N s
254 -1.030618 10 C py 99 0.985393 4 C py
377 -0.971938 14 O dxy 383 0.942794 14 O dxy
Vector 362 Occ=0.000000D+00 E= 7.182971D+00
MO Center= -9.8D-01, 1.6D+00, -1.4D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.343845 4 C s 39 2.310498 2 N s
283 1.884460 11 C py 43 1.597582 2 N s
252 1.567110 10 C s 100 1.523348 4 C pz
42 1.254433 2 N pz 41 -1.189549 2 N py
80 -1.033339 3 O dyz 57 1.006534 2 N dyz
Vector 363 Occ=0.000000D+00 E= 7.275528D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.345829 6 C s 155 -2.011530 6 C s
211 -1.739085 8 C dyy 223 1.545204 9 O s
209 1.332605 8 C dxy 151 1.263948 6 C s
256 -1.236280 10 C s 200 -1.185260 8 C py
210 1.163147 8 C dxz 233 -1.142484 9 O dxz
Vector 364 Occ=0.000000D+00 E= 7.285438D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.994098 9 O s 252 -4.104881 10 C s
155 -3.048907 6 C s 195 -2.966146 8 C px
208 -2.634429 8 C dxx 194 2.368084 8 C s
126 2.244391 5 C s 224 -2.212527 9 O px
196 2.119053 8 C py 225 1.981925 9 O py
Vector 365 Occ=0.000000D+00 E= 7.382868D+00
MO Center= -9.6D-01, 2.4D+00, -1.6D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.583152 3 O s 10 2.840276 1 O s
43 2.494867 2 N s 198 2.220512 8 C s
256 -2.174625 10 C s 70 -1.761177 3 O py
281 -1.626604 11 C s 39 -1.618313 2 N s
101 1.457700 4 C s 35 -1.414776 2 N s
Vector 366 Occ=0.000000D+00 E= 7.385274D+00
MO Center= -5.2D-01, -2.6D+00, 5.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.229851 14 O s 339 3.085617 13 O s
314 2.748279 12 N s 155 2.213941 6 C s
126 -1.884854 5 C s 312 1.872467 12 N py
198 -1.667369 8 C s 194 -1.522220 8 C s
310 -1.488304 12 N s 223 -1.368098 9 O s
Vector 367 Occ=0.000000D+00 E= 7.431505D+00
MO Center= -5.8D-01, -2.1D+00, 3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.932132 13 O s 368 -3.895460 14 O s
313 -2.666740 12 N pz 311 -2.435487 12 N px
68 1.669260 3 O s 10 -1.282771 1 O s
41 -1.201807 2 N py 342 -1.184561 13 O pz
252 1.156443 10 C s 369 -1.162063 14 O px
Vector 368 Occ=0.000000D+00 E= 7.450966D+00
MO Center= -1.0D+00, 1.6D+00, -1.6D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.094075 1 O s 68 -4.049229 3 O s
99 -3.514572 4 C py 41 3.453734 2 N py
281 -3.293635 11 C s 97 2.734707 4 C s
42 2.626011 2 N pz 283 -2.454782 11 C py
13 1.786336 1 O pz 155 1.754997 6 C s
Vector 369 Occ=0.000000D+00 E= 8.567541D+00
MO Center= -3.8D-01, 1.3D-01, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.409688 11 C s 97 3.378306 4 C s
281 3.379502 11 C s 93 3.332049 4 C s
248 2.837921 10 C s 43 -2.494393 2 N s
252 2.453835 10 C s 289 -2.303652 11 C dxx
294 -2.306165 11 C dzz 292 -2.229310 11 C dyy
Vector 370 Occ=0.000000D+00 E= 8.647503D+00
MO Center= 7.5D-01, 1.2D+00, 9.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.831978 5 C s 151 4.438616 6 C s
155 4.035128 6 C s 126 3.524242 5 C s
101 2.445612 4 C s 159 -2.451149 6 C s
137 -2.145286 5 C dyy 139 -2.139147 5 C dzz
168 -2.143120 6 C dzz 134 -2.128026 5 C dxx
Vector 371 Occ=0.000000D+00 E= 8.799843D+00
MO Center= -3.4D-02, 1.5D-01, 1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.742590 4 C s 252 -5.700593 10 C s
248 -4.260199 10 C s 93 4.113896 4 C s
314 3.168628 12 N s 43 -2.438826 2 N s
260 2.182910 10 C dxx 265 2.185050 10 C dzz
263 2.173528 10 C dyy 105 -2.140649 4 C dxx
Vector 372 Occ=0.000000D+00 E= 8.850701D+00
MO Center= 1.4D+00, -3.2D-01, 8.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.594103 8 C s 190 5.732121 8 C s
198 -3.155132 8 C s 202 -2.951503 8 C dxx
205 -2.931365 8 C dyy 207 -2.919972 8 C dzz
159 -2.671199 6 C s 208 -2.640077 8 C dxx
211 -2.532528 8 C dyy 213 -2.535914 8 C dzz
Vector 373 Occ=0.000000D+00 E= 8.948548D+00
MO Center= 7.8D-01, 8.8D-01, 8.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.163118 6 C s 126 -6.417533 5 C s
159 -4.694380 6 C s 194 -3.638613 8 C s
151 3.534145 6 C s 122 -3.283176 5 C s
256 2.391091 10 C s 281 2.353757 11 C s
101 2.213223 4 C s 169 -2.179576 6 C dxx
Vector 374 Occ=0.000000D+00 E= 9.016189D+00
MO Center= -2.1D-01, 2.4D-01, -7.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.434919 11 C s 97 -8.342107 4 C s
252 -6.961845 10 C s 126 4.363479 5 C s
277 3.461919 11 C s 155 -3.341916 6 C s
43 2.880589 2 N s 93 -2.836670 4 C s
248 -2.769285 10 C s 194 2.748367 8 C s
Vector 375 Occ=0.000000D+00 E= 1.270638D+01
MO Center= -7.6D-01, 9.2D-01, -8.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.101317 2 N s 35 5.877410 2 N s
306 -3.568422 12 N s 310 -3.581289 12 N s
47 -2.780293 2 N dxx 50 -2.759284 2 N dyy
52 -2.770175 2 N dzz 198 2.284954 8 C s
53 -2.265593 2 N dxx 56 -2.262509 2 N dyy
Vector 376 Occ=0.000000D+00 E= 1.271729D+01
MO Center= -5.0D-01, -1.2D+00, -2.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.247193 12 N s 306 5.828016 12 N s
39 4.073731 2 N s 35 3.475511 2 N s
318 -2.766271 12 N dxx 321 -2.777342 12 N dyy
323 -2.767466 12 N dzz 256 2.500913 10 C s
324 -2.300742 12 N dxx 327 -2.298574 12 N dyy
Vector 377 Occ=0.000000D+00 E= 1.779280D+01
MO Center= 1.6D-01, -1.1D+00, 1.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.799829 12 N s 223 -4.426170 9 O s
219 -4.181727 9 O s 364 3.983674 14 O s
43 -3.702259 2 N s 368 3.552455 14 O s
339 3.301482 13 O s 335 3.281438 13 O s
343 -2.817878 13 O s 6 -2.793045 1 O s
Vector 378 Occ=0.000000D+00 E= 1.781389D+01
MO Center= 6.1D-01, -1.8D+00, 6.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.020958 12 N s 223 5.172857 9 O s
219 4.824285 9 O s 364 3.916769 14 O s
335 3.750208 13 O s 368 3.761971 14 O s
339 3.426987 13 O s 43 3.211882 2 N s
372 -3.186319 14 O s 343 -2.977406 13 O s
Vector 379 Occ=0.000000D+00 E= 1.783689D+01
MO Center= -1.5D-01, 1.2D+00, -9.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.155421 2 N s 101 -5.207262 4 C s
6 4.817367 1 O s 10 4.666209 1 O s
159 4.453345 6 C s 223 -4.284692 9 O s
64 4.086096 3 O s 219 -3.946319 9 O s
68 3.924586 3 O s 72 -3.866584 3 O s
Vector 380 Occ=0.000000D+00 E= 1.801253D+01
MO Center= -8.5D-01, 8.4D-01, -9.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.411518 3 O s 14 -5.305598 1 O s
68 -5.274885 3 O s 64 -4.631007 3 O s
10 4.541989 1 O s 343 4.140248 13 O s
6 3.990868 1 O s 159 -3.805079 6 C s
45 -3.769498 2 N py 372 -3.732987 14 O s
Vector 381 Occ=0.000000D+00 E= 1.803496D+01
MO Center= -6.4D-01, -1.1D+00, -6.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.800090 13 O s 372 -5.931536 14 O s
339 -5.338173 13 O s 72 -4.813030 3 O s
368 4.685381 14 O s 335 -4.550242 13 O s
14 4.256860 1 O s 364 4.049515 14 O s
198 -3.878456 8 C s 317 -3.873019 12 N pz
Vector 382 Occ=0.000000D+00 E= 3.489926D+01
MO Center= 7.1D-01, 6.5D-01, 7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.478183 4 C s 159 -4.484082 6 C s
155 4.278405 6 C s 151 3.665806 6 C s
314 -3.496968 12 N s 126 3.381497 5 C s
194 3.326363 8 C s 122 3.139361 5 C s
147 -2.703937 6 C s 43 -2.659845 2 N s
Vector 383 Occ=0.000000D+00 E= 3.563199D+01
MO Center= 3.3D-01, -3.7D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.325639 8 C s 277 -4.818358 11 C s
281 -4.785533 11 C s 252 -3.586550 10 C s
190 3.079428 8 C s 273 3.074957 11 C s
198 -3.006748 8 C s 186 -2.812577 8 C s
211 -2.348946 8 C dyy 130 2.183507 5 C s
Vector 384 Occ=0.000000D+00 E= 3.573534D+01
MO Center= 4.9D-01, 6.6D-01, 5.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -5.656651 8 C s 126 5.402827 5 C s
198 4.554280 8 C s 122 3.957365 5 C s
281 -3.503858 11 C s 118 -3.021887 5 C s
159 2.927691 6 C s 190 -2.912584 8 C s
277 -2.832422 11 C s 130 -2.785778 5 C s
Vector 385 Occ=0.000000D+00 E= 3.586190D+01
MO Center= 8.6D-01, 4.2D-01, 8.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.972309 6 C s 159 -5.320598 6 C s
126 -4.936200 5 C s 252 -4.709639 10 C s
151 3.702357 6 C s 194 -3.467933 8 C s
147 -3.350005 6 C s 248 -3.170901 10 C s
101 2.749824 4 C s 169 -2.672503 6 C dxx
Vector 386 Occ=0.000000D+00 E= 3.613106D+01
MO Center= -1.8D-01, 5.8D-01, -7.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.464594 4 C s 252 -5.101903 10 C s
93 4.828347 4 C s 89 -3.710109 4 C s
43 -3.257684 2 N s 248 -3.215727 10 C s
111 -2.573032 4 C dxx 116 -2.475204 4 C dzz
114 -2.381311 4 C dyy 244 2.342048 10 C s
Vector 387 Occ=0.000000D+00 E= 3.646473D+01
MO Center= 5.0D-03, 3.1D-01, 1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.273879 11 C s 97 -6.872080 4 C s
252 -6.509178 10 C s 126 4.474575 5 C s
248 -3.396777 10 C s 277 3.390990 11 C s
194 3.283221 8 C s 155 -3.114859 6 C s
122 3.098861 5 C s 93 -2.858670 4 C s
Vector 388 Occ=0.000000D+00 E= 5.107891D+01
MO Center= -6.8D-01, 2.2D-01, -6.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.201681 2 N s 310 -5.318127 12 N s
35 4.193091 2 N s 306 -3.589735 12 N s
31 -3.417701 2 N s 198 2.939064 8 C s
302 2.931202 12 N s 256 -2.657765 10 C s
53 -2.089980 2 N dxx 58 -2.066887 2 N dzz
Vector 389 Occ=0.000000D+00 E= 5.116570D+01
MO Center= -5.9D-01, -4.6D-01, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.423376 12 N s 39 5.765710 2 N s
306 4.132596 12 N s 35 3.518513 2 N s
302 -3.423011 12 N s 31 -2.936467 2 N s
256 2.532085 10 C s 327 -2.181735 12 N dyy
324 -2.102287 12 N dxx 329 -2.053298 12 N dzz
Vector 390 Occ=0.000000D+00 E= 6.750994D+01
MO Center= -4.4D-01, -1.6D+00, -1.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.685329 12 N s 368 4.569619 14 O s
43 -3.729263 2 N s 339 3.649649 13 O s
372 -3.645030 14 O s 364 3.402937 14 O s
343 -3.288281 13 O s 256 -2.861170 10 C s
360 -2.827473 14 O s 223 -2.787040 9 O s
Vector 391 Occ=0.000000D+00 E= 6.754360D+01
MO Center= 1.3D+00, -1.4D+00, 7.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.597539 9 O s 314 5.213559 12 N s
219 4.104190 9 O s 43 3.642001 2 N s
215 -3.517868 9 O s 198 3.470910 8 C s
343 -2.871389 13 O s 339 2.799707 13 O s
155 -2.450348 6 C s 368 2.412797 14 O s
Vector 392 Occ=0.000000D+00 E= 6.771820D+01
MO Center= -3.9D-01, 1.1D+00, -1.1D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.158868 2 N s 101 -5.685794 4 C s
10 4.945960 1 O s 159 4.800296 6 C s
14 -4.129521 1 O s 72 -3.928603 3 O s
223 -3.836143 9 O s 68 3.788790 3 O s
6 3.459064 1 O s 103 -3.297659 4 C py
Vector 393 Occ=0.000000D+00 E= 6.834538D+01
MO Center= -7.6D-01, 5.1D-01, -7.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.015255 3 O s 14 -5.410375 1 O s
68 -5.350324 3 O s 343 5.213552 13 O s
159 -4.658465 6 C s 372 -4.585754 14 O s
10 4.195708 1 O s 45 -4.061327 2 N py
339 -4.043151 13 O s 368 3.494455 14 O s
Vector 394 Occ=0.000000D+00 E= 6.846196D+01
MO Center= -6.2D-01, -6.9D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.411708 13 O s 372 -6.277596 14 O s
72 -6.064541 3 O s 339 -5.391631 13 O s
14 5.198606 1 O s 368 4.484797 14 O s
68 4.459524 3 O s 198 -4.406649 8 C s
317 -4.238613 12 N pz 45 4.018607 2 N py
center of mass
--------------
x = -0.02219680 y = -0.03955192 z = -0.02845270
moments of inertia (a.u.)
------------------
3429.972889071411 288.488969150881 -634.139158031531
288.488969150881 1646.469970211440 826.070320997486
-634.139158031531 826.070320997486 3412.138357113894
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.557801 0.154790 0.154790 0.248222
1 0 1 0 1.227077 0.523441 0.523441 0.180195
1 0 0 1 0.818657 0.327296 0.327296 0.164066
2 2 0 0 -55.849656 -235.531434 -235.531434 415.213212
2 1 1 0 2.792712 70.366134 70.366134 -137.939555
2 1 0 1 -3.062604 -163.965562 -163.965562 324.868520
2 0 2 0 -63.174165 -689.511826 -689.511826 1315.849487
2 0 1 1 8.011331 205.859707 205.859707 -403.708083
2 0 0 2 -56.443892 -240.513527 -240.513527 424.583161
Line search:
step= 1.00 grad=-6.8D-05 hess= 3.0D-05 energy= -714.572666 mode=downhill
new step= 1.14 predicted energy= -714.572667
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 -1.40739432 1.58724998 -2.33887926
2 N 7.0000 -0.91251038 2.11978483 -1.36933884
3 O 8.0000 -0.72774245 3.30907888 -1.20917418
4 C 6.0000 -0.50993098 1.24291087 -0.28026544
5 C 6.0000 0.36411398 1.73790655 0.77766944
6 C 6.0000 1.30749821 0.90832710 1.24628611
7 H 1.0000 2.08887105 1.24913621 1.91234763
8 C 6.0000 1.44498875 -0.51174448 0.80153890
9 O 8.0000 2.36822452 -1.20703397 1.10152340
10 C 6.0000 0.18360511 -1.03897838 0.08810395
11 C 6.0000 -0.56028734 -0.07190161 -0.37566115
12 N 7.0000 -0.34478983 -2.35481400 0.46445125
13 O 8.0000 0.16875150 -2.91180133 1.40592702
14 O 8.0000 -1.25931517 -2.76421191 -0.21720685
15 H 1.0000 0.33031412 2.79115317 1.02791317
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 749.8696155692
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2611651097 0.1898393981 0.1693186477
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 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 : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37638E-06
Largest S eigenvalue : 5.40180E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.38D-06 1.63D-06 5.40D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Time after variat. SCF: 1895.9
Time prior to 1st pass: 1896.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250246
Stack Space remaining (MW): 62.26 62256748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -714.5726662826 -1.46D+03 1.69D-05 5.10D-06 1926.7
d= 0,ls=0.0,diis 2 -714.5726669220 -6.39D-07 3.52D-06 8.78D-07 1957.8
Total DFT energy = -714.572666922007
One electron energy = -2462.022781220218
Coulomb energy = 1086.651734697263
Exchange-Corr. energy = -89.071235968217
Nuclear repulsion energy = 749.869615569165
Numeric. integr. density = 92.000003635608
Total iterative time = 61.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.928434D+01
MO Center= -7.3D-01, 3.3D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552765 3 O s 60 0.464465 3 O s
72 -0.049695 3 O s 68 0.037796 3 O s
43 0.036524 2 N s 101 -0.034485 4 C s
159 0.030816 6 C s
Vector 2 Occ=2.000000D+00 E=-1.928249D+01
MO Center= -1.4D+00, 1.6D+00, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552757 1 O s 2 0.464503 1 O s
14 -0.041660 1 O s 10 0.036455 1 O s
43 0.032369 2 N s
Vector 3 Occ=2.000000D+00 E=-1.927812D+01
MO Center= 2.4D+00, -1.2D+00, 1.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552738 9 O s 215 0.464539 9 O s
223 0.037699 9 O s
Vector 4 Occ=2.000000D+00 E=-1.927794D+01
MO Center= 1.7D-01, -2.9D+00, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552752 13 O s 331 0.464476 13 O s
343 -0.047866 13 O s 339 0.037387 13 O s
314 0.036203 12 N s
Vector 5 Occ=2.000000D+00 E=-1.927549D+01
MO Center= -1.3D+00, -2.8D+00, -2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552756 14 O s 360 0.464513 14 O s
372 -0.041700 14 O s 368 0.035709 14 O s
314 0.026737 12 N s
Vector 6 Occ=2.000000D+00 E=-1.467090D+01
MO Center= -9.1D-01, 2.1D+00, -1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559289 2 N s 31 0.459265 2 N s
39 0.043258 2 N s
Vector 7 Occ=2.000000D+00 E=-1.466698D+01
MO Center= -3.4D-01, -2.4D+00, 4.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.559293 12 N s 302 0.459266 12 N s
310 0.042851 12 N s
Vector 8 Occ=2.000000D+00 E=-1.039439D+01
MO Center= 1.4D+00, -5.1D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565138 8 C s 186 0.455171 8 C s
194 0.054994 8 C s 190 0.025052 8 C s
Vector 9 Occ=2.000000D+00 E=-1.035875D+01
MO Center= -5.1D-01, 1.2D+00, -2.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564820 4 C s 89 0.454448 4 C s
97 0.063301 4 C s 93 0.031127 4 C s
Vector 10 Occ=2.000000D+00 E=-1.035335D+01
MO Center= 1.8D-01, -1.0D+00, 8.7D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.564244 10 C s 244 0.454097 10 C s
252 0.053963 10 C s 272 0.031397 11 C s
248 0.030809 10 C s 273 0.025358 11 C s
Vector 11 Occ=2.000000D+00 E=-1.034290D+01
MO Center= -5.6D-01, -7.3D-02, -3.7D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.563824 11 C s 273 0.453866 11 C s
281 0.053224 11 C s 277 0.035721 11 C s
243 -0.031666 10 C s 159 -0.029483 6 C s
244 -0.025453 10 C s
Vector 12 Occ=2.000000D+00 E=-1.032174D+01
MO Center= 3.7D-01, 1.7D+00, 7.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564803 5 C s 118 0.454710 5 C s
126 0.045940 5 C s 122 0.031083 5 C s
198 0.026069 8 C s
Vector 13 Occ=2.000000D+00 E=-1.030749D+01
MO Center= 1.3D+00, 9.1D-01, 1.2D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564790 6 C s 147 0.454764 6 C s
155 0.048727 6 C s 159 -0.036655 6 C s
101 0.028915 4 C s 151 0.028462 6 C s
Vector 14 Occ=2.000000D+00 E=-1.317071D+00
MO Center= -9.8D-01, 2.3D+00, -1.6D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.400416 2 N s 6 0.262878 1 O s
64 0.263865 3 O s 10 0.145721 1 O s
68 0.145329 3 O s 31 -0.140810 2 N s
39 0.123910 2 N s 30 -0.093407 2 N s
2 -0.090201 1 O s 60 -0.090500 3 O s
Vector 15 Occ=2.000000D+00 E=-1.312191D+00
MO Center= -4.3D-01, -2.6D+00, 5.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.402163 12 N s 335 0.268017 13 O s
364 0.260162 14 O s 339 0.144203 13 O s
368 0.141860 14 O s 302 -0.140941 12 N s
310 0.122632 12 N s 301 -0.093500 12 N s
331 -0.091700 13 O s 360 -0.089121 14 O s
Vector 16 Occ=2.000000D+00 E=-1.156964D+00
MO Center= 2.0D+00, -1.0D+00, 9.9D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.472691 9 O s 223 0.298810 9 O s
190 0.222018 8 C s 215 -0.160854 9 O s
214 -0.104380 9 O s 186 -0.097454 8 C s
220 -0.089208 9 O px 194 0.088410 8 C s
191 0.077509 8 C px 364 -0.069079 14 O s
Vector 17 Occ=2.000000D+00 E=-1.139805D+00
MO Center= -1.0D+00, 2.3D+00, -1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.354083 1 O s 64 -0.354973 3 O s
68 -0.242160 3 O s 10 0.239789 1 O s
37 -0.172790 2 N py 2 -0.120124 1 O s
60 0.120530 3 O s 33 -0.118911 2 N py
38 -0.113405 2 N pz 66 0.086950 3 O py
Vector 18 Occ=2.000000D+00 E=-1.134359D+00
MO Center= -4.0D-01, -2.6D+00, 5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.351900 13 O s 364 -0.350632 14 O s
339 0.230451 13 O s 368 -0.227447 14 O s
309 0.162485 12 N pz 307 0.141432 12 N px
331 -0.119022 13 O s 360 0.118562 14 O s
305 0.112116 12 N pz 303 0.097625 12 N px
Vector 19 Occ=2.000000D+00 E=-9.833225D-01
MO Center= -3.4D-02, 4.8D-01, 3.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.276826 4 C s 277 0.263252 11 C s
248 0.206337 10 C s 122 0.191209 5 C s
151 0.126117 6 C s 89 -0.100191 4 C s
273 -0.096547 11 C s 190 0.090040 8 C s
223 -0.085659 9 O s 219 -0.081919 9 O s
Vector 20 Occ=2.000000D+00 E=-8.997205D-01
MO Center= -1.5D-01, -2.8D-01, 2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.320553 10 C s 93 -0.207737 4 C s
122 -0.153714 5 C s 308 0.133442 12 N py
364 -0.117722 14 O s 244 -0.115020 10 C s
306 0.113917 12 N s 314 -0.113875 12 N s
335 -0.106778 13 O s 198 0.093986 8 C s
Vector 21 Occ=2.000000D+00 E=-8.629351D-01
MO Center= 4.0D-01, 1.1D+00, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.319104 6 C s 122 0.218564 5 C s
93 -0.166825 4 C s 277 -0.136411 11 C s
35 -0.125984 2 N s 190 0.119993 8 C s
147 -0.117175 6 C s 6 0.115400 1 O s
155 0.111365 6 C s 43 0.105597 2 N s
Vector 22 Occ=2.000000D+00 E=-7.879571D-01
MO Center= -3.0D-01, -3.3D-01, -3.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.256447 11 C s 306 -0.215580 12 N s
250 0.153689 10 C py 335 0.152314 13 O s
35 -0.150619 2 N s 308 -0.142731 12 N py
364 0.137438 14 O s 95 -0.134398 4 C py
339 0.133132 13 O s 314 0.129879 12 N s
Vector 23 Occ=2.000000D+00 E=-7.434645D-01
MO Center= 3.8D-01, 6.9D-01, 2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.263606 8 C s 122 -0.229374 5 C s
35 0.192796 2 N s 219 -0.147075 9 O s
151 0.137469 6 C s 6 -0.133943 1 O s
223 -0.126276 9 O s 10 -0.114924 1 O s
126 -0.113130 5 C s 64 -0.112554 3 O s
Vector 24 Occ=2.000000D+00 E=-6.735462D-01
MO Center= 2.1D-01, 3.7D-02, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.196296 12 N s 248 -0.178164 10 C s
151 0.175856 6 C s 122 -0.170320 5 C s
364 -0.144832 14 O s 256 0.141859 10 C s
368 -0.137775 14 O s 95 -0.134753 4 C py
277 0.131415 11 C s 335 -0.125001 13 O s
Vector 25 Occ=2.000000D+00 E=-6.601425D-01
MO Center= 3.1D-01, 1.0D-01, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.238793 8 C s 277 -0.165958 11 C s
93 0.162523 4 C s 35 -0.155119 2 N s
249 0.145553 10 C px 279 0.134766 11 C py
223 -0.127917 9 O s 219 -0.124565 9 O s
151 -0.121857 6 C s 6 0.120100 1 O s
Vector 26 Occ=2.000000D+00 E=-6.255938D-01
MO Center= -7.1D-01, 1.2D+00, -9.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.217190 3 O s 64 0.201295 3 O s
6 0.191569 1 O s 10 0.188118 1 O s
35 -0.185743 2 N s 38 0.146032 2 N pz
66 0.136238 3 O py 8 -0.131716 1 O py
339 0.127866 13 O s 335 0.126450 13 O s
Vector 27 Occ=2.000000D+00 E=-6.122198D-01
MO Center= -5.3D-01, -1.2D+00, -4.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.201109 14 O s 364 0.195163 14 O s
339 0.146601 13 O s 306 -0.143800 12 N s
367 -0.140935 14 O pz 335 0.137557 13 O s
308 0.131046 12 N py 307 0.130280 12 N px
336 0.127888 13 O px 256 -0.121249 10 C s
Vector 28 Occ=2.000000D+00 E=-6.044392D-01
MO Center= -7.9D-01, 1.5D+00, -1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.274892 2 N px 32 0.173880 2 N px
40 0.169071 2 N px 7 0.151524 1 O px
65 0.149261 3 O px 198 0.145237 8 C s
38 -0.126828 2 N pz 287 0.113345 11 C py
11 0.108621 1 O px 69 0.107802 3 O px
Vector 29 Occ=2.000000D+00 E=-5.990433D-01
MO Center= -3.1D-01, -1.1D+00, 2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.387570 6 C s 101 -0.260137 4 C s
308 -0.194158 12 N py 252 0.164538 10 C s
256 -0.164085 10 C s 103 -0.142298 4 C py
307 0.136568 12 N px 309 -0.135833 12 N pz
338 -0.128878 13 O pz 365 0.123349 14 O px
Vector 30 Occ=2.000000D+00 E=-5.838749D-01
MO Center= -2.2D-01, 1.9D-01, -1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.214900 8 C s 309 -0.167483 12 N pz
68 -0.164528 3 O s 10 0.150555 1 O s
37 0.142841 2 N py 64 -0.139908 3 O s
66 -0.136558 3 O py 130 -0.133266 5 C s
6 0.130046 1 O s 339 0.128349 13 O s
Vector 31 Occ=2.000000D+00 E=-5.670765D-01
MO Center= -5.8D-01, -6.6D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.275027 6 C s 339 0.195760 13 O s
101 -0.190204 4 C s 368 -0.186273 14 O s
335 0.167072 13 O s 10 -0.166049 1 O s
364 -0.156897 14 O s 309 -0.149715 12 N pz
68 0.145267 3 O s 66 0.135415 3 O py
Vector 32 Occ=2.000000D+00 E=-5.535125D-01
MO Center= 3.7D-01, -1.1D-01, 3.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.138984 9 O py 124 0.128131 5 C py
307 0.124838 12 N px 159 -0.120400 6 C s
368 0.118521 14 O s 256 0.115808 10 C s
10 -0.107314 1 O s 152 0.107301 6 C px
123 -0.106616 5 C px 219 -0.105159 9 O s
Vector 33 Occ=2.000000D+00 E=-5.493012D-01
MO Center= 8.9D-01, 1.4D-01, 5.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.180924 9 O px 219 0.178046 9 O s
223 0.176393 9 O s 192 0.136870 8 C py
216 0.126864 9 O px 224 0.123595 9 O px
124 -0.120680 5 C py 101 -0.105861 4 C s
190 -0.102677 8 C s 389 -0.101228 15 H s
Vector 34 Occ=2.000000D+00 E=-5.099472D-01
MO Center= 1.4D+00, -1.4D-01, 9.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.189880 8 C px 223 -0.168872 9 O s
221 0.166169 9 O py 222 -0.154626 9 O pz
124 -0.129750 5 C py 187 0.124811 8 C px
154 -0.119725 6 C pz 219 -0.120215 9 O s
217 0.115078 9 O py 226 -0.114638 9 O pz
Vector 35 Occ=2.000000D+00 E=-4.907614D-01
MO Center= 1.5D+00, -3.8D-01, 7.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.205382 8 C pz 220 -0.191321 9 O px
222 0.174390 9 O pz 226 0.147843 9 O pz
152 -0.139385 6 C px 224 -0.136703 9 O px
189 0.131910 8 C pz 216 -0.130448 9 O px
197 0.122772 8 C pz 218 0.114327 9 O pz
Vector 36 Occ=2.000000D+00 E=-4.771977D-01
MO Center= 9.3D-01, 1.1D+00, 9.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.166874 7 H s 192 -0.143988 8 C py
389 -0.132697 15 H s 175 0.127198 7 H s
124 -0.123735 5 C py 154 0.119467 6 C pz
256 -0.118043 10 C s 93 0.113800 4 C s
220 -0.109068 9 O px 125 -0.106063 5 C pz
Vector 37 Occ=2.000000D+00 E=-4.293401D-01
MO Center= 3.1D-01, 2.6D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.331148 8 C s 130 -0.215275 5 C s
101 0.188619 4 C s 222 0.185096 9 O pz
159 -0.168439 6 C s 94 0.166340 4 C px
226 0.155606 9 O pz 98 0.154223 4 C px
280 -0.139448 11 C pz 102 0.138052 4 C px
Vector 38 Occ=2.000000D+00 E=-3.769013D-01
MO Center= -4.9D-01, 1.3D+00, -6.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.235776 3 O pz 71 0.216911 3 O pz
63 0.160783 3 O pz 65 0.143814 3 O px
9 0.142304 1 O pz 69 0.131074 3 O px
97 -0.124578 4 C s 336 0.116761 13 O px
280 0.115311 11 C pz 159 0.112445 6 C s
Vector 39 Occ=2.000000D+00 E=-3.736067D-01
MO Center= 1.2D-01, -1.6D+00, 3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.244831 14 O py 370 0.219911 14 O py
252 -0.214180 10 C s 256 -0.212275 10 C s
159 0.178694 6 C s 221 -0.177063 9 O py
362 0.168042 14 O py 225 -0.155231 9 O py
257 -0.150152 10 C px 281 0.148111 11 C s
Vector 40 Occ=2.000000D+00 E=-3.714158D-01
MO Center= -7.4D-01, 1.7D+00, -1.2D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.255549 1 O px 11 0.223897 1 O px
65 -0.222976 3 O px 69 -0.199071 3 O px
67 0.181485 3 O pz 3 0.172114 1 O px
71 0.162265 3 O pz 61 -0.149229 3 O px
63 0.122480 3 O pz 126 -0.097293 5 C s
Vector 41 Occ=2.000000D+00 E=-3.645456D-01
MO Center= -4.7D-01, -5.5D-01, -1.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.161752 14 O pz 336 0.160605 13 O px
281 0.149077 11 C s 371 0.143243 14 O pz
340 0.138006 13 O px 8 0.126834 1 O py
9 -0.127118 1 O pz 337 -0.122171 13 O py
365 -0.122680 14 O px 159 0.120917 6 C s
Vector 42 Occ=2.000000D+00 E=-3.617665D-01
MO Center= -7.2D-01, -6.3D-01, -5.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.319187 8 C s 8 0.208747 1 O py
130 -0.205427 5 C s 337 0.202048 13 O py
12 0.191706 1 O py 341 0.182265 13 O py
365 0.173295 14 O px 9 -0.149596 1 O pz
369 0.147605 14 O px 4 0.141761 1 O py
Vector 43 Occ=2.000000D+00 E=-3.530019D-01
MO Center= -5.1D-01, 3.4D-01, -4.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.240453 3 O pz 71 0.220334 3 O pz
8 0.213685 1 O py 336 -0.197719 13 O px
12 0.185206 1 O py 340 -0.172109 13 O px
63 0.163304 3 O pz 4 0.145970 1 O py
337 -0.141669 13 O py 341 -0.135215 13 O py
Vector 44 Occ=2.000000D+00 E=-3.491080D-01
MO Center= 4.0D-01, -2.3D-01, 3.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.187068 9 O py 225 0.165274 9 O py
125 0.139256 5 C pz 154 0.130492 6 C pz
8 0.129000 1 O py 217 0.126079 9 O py
336 0.123828 13 O px 278 0.120244 11 C px
366 0.120626 14 O py 12 0.117659 1 O py
Vector 45 Occ=2.000000D+00 E=-3.407959D-01
MO Center= -4.2D-01, -1.5D+00, 9.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.245324 14 O py 370 0.230814 14 O py
367 -0.193864 14 O pz 371 -0.169682 14 O pz
362 0.165423 14 O py 256 -0.160720 10 C s
257 -0.158239 10 C px 363 -0.132070 14 O pz
341 -0.131335 13 O py 337 -0.125898 13 O py
Vector 46 Occ=2.000000D+00 E=-3.107724D-01
MO Center= 4.6D-01, -6.7D-02, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.188792 9 O pz 226 0.167918 9 O pz
94 -0.154383 4 C px 278 -0.149874 11 C px
249 0.134917 10 C px 218 0.127549 9 O pz
98 -0.124405 4 C px 282 -0.119292 11 C px
96 0.117204 4 C pz 100 0.111815 4 C pz
Vector 47 Occ=0.000000D+00 E=-1.930827D-01
MO Center= 7.9D-02, 2.8D-02, 9.8D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.264797 6 C s 314 -0.236457 12 N s
101 -0.197097 4 C s 278 -0.196821 11 C px
281 0.192628 11 C s 282 -0.188991 11 C px
198 -0.161155 8 C s 280 -0.150035 11 C pz
284 -0.136556 11 C pz 104 -0.134886 4 C pz
Vector 48 Occ=0.000000D+00 E=-1.174391D-01
MO Center= -6.3D-01, 5.7D-01, -7.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.364998 6 C s 40 -0.267239 2 N px
257 -0.247970 10 C px 256 -0.245805 10 C s
36 -0.243393 2 N px 11 0.197725 1 O px
69 0.198663 3 O px 284 -0.191485 11 C pz
198 0.189508 8 C s 65 0.178053 3 O px
Vector 49 Occ=0.000000D+00 E=-1.124770D-01
MO Center= 1.9D-01, -5.4D-01, 3.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.498961 8 C s 256 -0.387477 10 C s
159 0.346890 6 C s 130 -0.301001 5 C s
257 -0.225971 10 C px 131 -0.203035 5 C px
259 -0.200526 10 C pz 197 -0.196213 8 C pz
252 -0.189671 10 C s 129 0.173474 5 C pz
Vector 50 Occ=0.000000D+00 E=-4.496880D-02
MO Center= 7.1D-02, -5.2D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.292630 5 C px 255 -0.278239 10 C pz
259 -0.271484 10 C pz 43 0.245924 2 N s
133 -0.226716 5 C pz 104 0.223465 4 C pz
162 0.224568 6 C pz 127 0.220928 5 C px
311 -0.215934 12 N px 158 0.210418 6 C pz
Vector 51 Occ=0.000000D+00 E=-3.526971D-02
MO Center= 4.0D-01, 6.1D-01, 2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.385064 8 C s 101 1.038768 4 C s
159 -0.958803 6 C s 130 -0.895411 5 C s
102 0.713209 4 C px 259 -0.694689 10 C pz
256 -0.649614 10 C s 314 0.626630 12 N s
257 -0.467190 10 C px 178 0.458845 7 H s
Vector 52 Occ=0.000000D+00 E=-1.051436D-02
MO Center= 1.1D+00, 2.3D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.358176 15 H s 178 1.976879 7 H s
132 -1.758296 5 C py 43 -1.433088 2 N s
160 -1.056485 6 C px 104 -1.011863 4 C pz
103 0.948296 4 C py 162 -0.950120 6 C pz
102 -0.821577 4 C px 130 -0.652610 5 C s
Vector 53 Occ=0.000000D+00 E= 1.511943D-02
MO Center= 5.9D-01, 8.0D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.665749 2 N s 101 -2.566493 4 C s
103 -2.553823 4 C py 178 2.189267 7 H s
314 2.104155 12 N s 130 -1.860010 5 C s
104 1.350896 4 C pz 285 -1.254690 11 C s
72 -1.181185 3 O s 256 -1.129425 10 C s
Vector 54 Occ=0.000000D+00 E= 1.732039D-02
MO Center= 9.6D-01, 8.8D-01, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.517363 6 C s 101 -3.772753 4 C s
391 -3.127943 15 H s 178 2.907787 7 H s
132 2.875691 5 C py 103 -2.707392 4 C py
314 -2.152159 12 N s 160 -2.093937 6 C px
162 -1.947680 6 C pz 258 -1.811942 10 C py
Vector 55 Occ=0.000000D+00 E= 2.674793D-02
MO Center= 5.9D-01, 1.1D+00, 1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -3.437157 15 H s 178 3.346439 7 H s
159 2.762650 6 C s 132 2.543661 5 C py
256 -2.483866 10 C s 198 2.383478 8 C s
257 -2.295078 10 C px 160 -2.118559 6 C px
43 -1.671724 2 N s 161 -1.482007 6 C py
Vector 56 Occ=0.000000D+00 E= 3.846821D-02
MO Center= 3.5D-01, 8.5D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.496453 5 C pz 161 -1.297718 6 C py
199 -1.271419 8 C px 101 1.235867 4 C s
198 1.172279 8 C s 256 -1.172114 10 C s
257 -1.083464 10 C px 14 0.922646 1 O s
72 0.800997 3 O s 372 -0.785643 14 O s
Vector 57 Occ=0.000000D+00 E= 5.407300D-02
MO Center= 3.8D-02, -3.1D-01, 1.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.125448 8 C s 130 -8.974921 5 C s
258 -4.748440 10 C py 256 -3.505303 10 C s
103 -3.431830 4 C py 104 3.376758 4 C pz
287 3.345133 11 C py 43 3.295594 2 N s
161 2.948722 6 C py 102 2.741750 4 C px
Vector 58 Occ=0.000000D+00 E= 5.518772D-02
MO Center= -6.2D-01, 3.0D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.305923 6 C s 178 -2.432701 7 H s
43 -2.029998 2 N s 101 -2.031644 4 C s
391 2.014725 15 H s 14 1.995210 1 O s
161 1.773367 6 C py 314 -1.617794 12 N s
131 -1.605008 5 C px 372 1.531787 14 O s
Vector 59 Occ=0.000000D+00 E= 6.514029D-02
MO Center= 1.5D+00, 3.5D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.691740 4 C s 159 -10.182405 6 C s
198 7.773155 8 C s 133 4.090927 5 C pz
104 3.888951 4 C pz 131 3.889713 5 C px
199 -3.666720 8 C px 102 3.524773 4 C px
314 -3.199792 12 N s 130 -3.129148 5 C s
Vector 60 Occ=0.000000D+00 E= 7.129851D-02
MO Center= 3.6D-01, 4.2D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.359987 8 C s 256 -7.255661 10 C s
130 -6.821085 5 C s 259 -4.979045 10 C pz
257 -4.387468 10 C px 287 3.784369 11 C py
101 3.398864 4 C s 199 -2.757651 8 C px
285 -2.590634 11 C s 102 2.464120 4 C px
Vector 61 Occ=0.000000D+00 E= 7.934931D-02
MO Center= 4.5D-01, 6.4D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.675442 6 C s 43 3.366682 2 N s
256 2.745702 10 C s 161 2.323186 6 C py
201 2.304682 8 C pz 102 2.170829 4 C px
200 2.118623 8 C py 257 2.050258 10 C px
72 -1.849764 3 O s 14 -1.817404 1 O s
Vector 62 Occ=0.000000D+00 E= 9.886912D-02
MO Center= 2.0D-01, 1.1D+00, 5.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.310905 6 C s 132 6.389146 5 C py
391 -5.980927 15 H s 257 -4.605656 10 C px
314 -4.374000 12 N s 287 3.748193 11 C py
201 -3.235943 8 C pz 160 3.003813 6 C px
199 -2.931782 8 C px 286 2.934303 11 C px
Vector 63 Occ=0.000000D+00 E= 1.002165D-01
MO Center= 9.9D-01, 1.0D+00, 6.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.269977 6 C s 256 -8.061595 10 C s
200 -6.296013 8 C py 257 -5.942248 10 C px
178 5.346646 7 H s 259 -4.254148 10 C pz
104 -4.175109 4 C pz 43 -3.978242 2 N s
162 -3.868569 6 C pz 287 3.577168 11 C py
Vector 64 Occ=0.000000D+00 E= 1.030538D-01
MO Center= 9.7D-01, 6.3D-01, 6.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.751307 4 C s 198 3.337002 8 C s
133 3.096692 5 C pz 178 -3.105936 7 H s
131 2.938091 5 C px 200 -2.907168 8 C py
391 -2.246814 15 H s 287 2.099223 11 C py
227 -1.894383 9 O s 160 1.558042 6 C px
Vector 65 Occ=0.000000D+00 E= 1.126294D-01
MO Center= -8.7D-02, -4.2D-01, 9.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.493703 6 C s 101 -8.223045 4 C s
198 -6.864420 8 C s 103 -5.025302 4 C py
43 4.407210 2 N s 102 -3.813820 4 C px
130 3.763046 5 C s 200 -3.569371 8 C py
372 3.226959 14 O s 133 -3.091403 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.191819D-01
MO Center= 5.7D-01, 6.0D-01, 7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -11.351698 10 C s 198 11.073758 8 C s
259 -8.680584 10 C pz 314 7.688653 12 N s
257 -6.985482 10 C px 133 5.729470 5 C pz
101 5.431264 4 C s 200 -5.254960 8 C py
287 5.183150 11 C py 199 -5.095607 8 C px
Vector 67 Occ=0.000000D+00 E= 1.222642D-01
MO Center= 3.3D-01, 3.8D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -3.810197 10 C px 178 3.571561 7 H s
256 -3.461363 10 C s 132 3.218071 5 C py
259 -3.233554 10 C pz 161 -2.992069 6 C py
200 -2.885559 8 C py 314 2.811224 12 N s
288 2.764597 11 C pz 343 -2.540019 13 O s
Vector 68 Occ=0.000000D+00 E= 1.248209D-01
MO Center= 5.0D-02, 3.9D-01, 1.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.541126 4 C s 198 8.437666 8 C s
256 -7.421764 10 C s 259 -6.867857 10 C pz
102 5.189305 4 C px 103 5.176667 4 C py
131 5.037745 5 C px 159 -4.529165 6 C s
200 -4.318675 8 C py 286 -4.069911 11 C px
Vector 69 Occ=0.000000D+00 E= 1.301651D-01
MO Center= 4.1D-01, 4.0D-01, 6.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -18.116781 8 C s 159 17.263905 6 C s
101 -14.791810 4 C s 130 12.865050 5 C s
103 -8.683832 4 C py 43 8.527996 2 N s
314 -7.190561 12 N s 258 -5.252174 10 C py
133 -4.568308 5 C pz 131 -4.191193 5 C px
Vector 70 Occ=0.000000D+00 E= 1.334700D-01
MO Center= 8.4D-01, 1.7D+00, 1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.112167 6 C s 132 11.885625 5 C py
101 -9.728463 4 C s 391 -9.253421 15 H s
160 -8.764206 6 C px 178 8.104316 7 H s
198 6.220674 8 C s 256 -5.581500 10 C s
102 -5.522380 4 C px 257 -5.296717 10 C px
Vector 71 Occ=0.000000D+00 E= 1.349366D-01
MO Center= 2.4D-01, 4.7D-04, 6.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 6.046927 6 C py 130 -4.478932 5 C s
198 4.498508 8 C s 43 4.150869 2 N s
201 3.548125 8 C pz 199 3.451826 8 C px
160 -3.236485 6 C px 286 3.105333 11 C px
72 -2.865166 3 O s 101 -2.702595 4 C s
Vector 72 Occ=0.000000D+00 E= 1.452850D-01
MO Center= 1.5D-01, 2.7D-01, 6.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.884266 6 C s 256 -15.750803 10 C s
101 -14.658734 4 C s 198 8.633889 8 C s
314 7.332158 12 N s 257 -7.061944 10 C px
200 -6.769400 8 C py 130 -6.208801 5 C s
131 -5.496495 5 C px 259 -5.189051 10 C pz
Vector 73 Occ=0.000000D+00 E= 1.545535D-01
MO Center= 2.4D-01, 8.7D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.514833 6 C s 256 -16.734595 10 C s
198 14.790375 8 C s 200 -10.900333 8 C py
257 -8.989334 10 C px 199 -8.742153 8 C px
130 -6.812738 5 C s 201 -6.792285 8 C pz
131 -5.753372 5 C px 101 -5.647668 4 C s
Vector 74 Occ=0.000000D+00 E= 1.603647D-01
MO Center= 2.6D-01, 4.8D-01, 4.1D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.733450 6 C s 200 -9.378764 8 C py
257 -8.543478 10 C px 256 -8.159322 10 C s
201 -7.431859 8 C pz 72 6.125405 3 O s
45 -5.340838 2 N py 161 -4.977547 6 C py
104 4.758767 4 C pz 130 4.503885 5 C s
Vector 75 Occ=0.000000D+00 E= 1.646690D-01
MO Center= 1.5D-02, -3.9D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.859885 10 C s 159 -10.381429 6 C s
200 8.874852 8 C py 199 8.692900 8 C px
198 -8.627040 8 C s 43 -7.023671 2 N s
314 -6.825307 12 N s 285 6.337543 11 C s
372 5.881670 14 O s 161 5.752751 6 C py
Vector 76 Occ=0.000000D+00 E= 1.695565D-01
MO Center= -2.3D-01, 5.8D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.675662 4 C s 43 19.537205 2 N s
103 -17.558371 4 C py 257 17.131260 10 C px
198 -15.004456 8 C s 256 13.277706 10 C s
259 11.212793 10 C pz 133 -11.077558 5 C pz
131 -10.431458 5 C px 161 9.508664 6 C py
Vector 77 Occ=0.000000D+00 E= 1.760782D-01
MO Center= -1.6D-01, -1.2D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -20.128000 6 C s 101 18.591316 4 C s
104 12.831523 4 C pz 131 12.650347 5 C px
314 12.404539 12 N s 43 9.475152 2 N s
133 9.195729 5 C pz 160 7.908919 6 C px
161 -7.506137 6 C py 258 6.071267 10 C py
Vector 78 Occ=0.000000D+00 E= 1.836678D-01
MO Center= -3.5D-01, -9.9D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 51.366756 8 C s 130 -35.083687 5 C s
256 -18.175011 10 C s 257 -13.351690 10 C px
104 12.917965 4 C pz 43 12.032750 2 N s
259 -11.281557 10 C pz 101 10.631746 4 C s
287 8.912707 11 C py 285 -8.711538 11 C s
Vector 79 Occ=0.000000D+00 E= 1.867298D-01
MO Center= 1.3D-01, -3.3D-02, -3.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.254530 8 C s 130 -22.302822 5 C s
314 -15.478995 12 N s 101 13.157238 4 C s
258 -12.982604 10 C py 159 -11.646171 6 C s
287 9.583447 11 C py 257 -7.987090 10 C px
343 6.594177 13 O s 288 -6.047949 11 C pz
Vector 80 Occ=0.000000D+00 E= 1.919723D-01
MO Center= 3.9D-01, 2.7D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 64.557519 6 C s 101 -48.870865 4 C s
131 -24.578701 5 C px 103 -20.056338 4 C py
104 -19.603440 4 C pz 133 -16.642010 5 C pz
161 15.381896 6 C py 256 -15.156093 10 C s
160 -14.824112 6 C px 130 -14.434438 5 C s
Vector 81 Occ=0.000000D+00 E= 1.990670D-01
MO Center= -6.4D-02, 2.7D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.254285 8 C s 161 -14.170310 6 C py
130 14.088622 5 C s 133 10.316864 5 C pz
101 9.114117 4 C s 131 8.784062 5 C px
200 -8.682791 8 C py 160 8.076807 6 C px
314 -6.344231 12 N s 199 -5.843926 8 C px
Vector 82 Occ=0.000000D+00 E= 2.005670D-01
MO Center= 1.8D-01, 6.2D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 38.593310 6 C s 198 33.655232 8 C s
130 -21.799869 5 C s 101 -18.532536 4 C s
256 -15.892947 10 C s 131 -14.769800 5 C px
257 -13.702124 10 C px 161 12.825416 6 C py
133 -11.512456 5 C pz 259 -9.035877 10 C pz
Vector 83 Occ=0.000000D+00 E= 2.058850D-01
MO Center= 1.0D+00, -2.6D-02, 5.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 40.825125 6 C py 198 31.971888 8 C s
130 -31.621622 5 C s 200 28.207247 8 C py
256 26.747062 10 C s 257 22.074688 10 C px
131 -20.358802 5 C px 133 -18.272918 5 C pz
160 -18.010006 6 C px 201 17.398266 8 C pz
Vector 84 Occ=0.000000D+00 E= 2.100682D-01
MO Center= -7.1D-01, 2.5D-01, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.190885 8 C s 130 -17.392782 5 C s
161 14.827311 6 C py 131 -11.123406 5 C px
43 11.018939 2 N s 101 -8.168524 4 C s
200 7.865661 8 C py 201 6.565421 8 C pz
259 -5.846845 10 C pz 160 -5.577160 6 C px
Vector 85 Occ=0.000000D+00 E= 2.209326D-01
MO Center= 1.6D-02, -8.9D-01, 8.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.108374 10 C s 257 16.628817 10 C px
259 14.149584 10 C pz 314 -12.314364 12 N s
161 11.578382 6 C py 200 11.099720 8 C py
159 -8.671705 6 C s 343 8.244940 13 O s
103 -8.175407 4 C py 315 -7.743041 12 N px
Vector 86 Occ=0.000000D+00 E= 2.337746D-01
MO Center= -2.1D-01, 1.1D-02, 1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.952503 6 C s 101 -23.345460 4 C s
198 -14.698362 8 C s 256 -12.890967 10 C s
130 11.886172 5 C s 102 -9.602705 4 C px
200 -9.516452 8 C py 161 -9.030386 6 C py
257 -8.955437 10 C px 104 -8.606093 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.449000D-01
MO Center= -6.9D-01, 7.0D-01, -9.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 17.679270 6 C py 256 15.633829 10 C s
101 -15.349952 4 C s 131 -14.963931 5 C px
133 -14.621264 5 C pz 287 -12.027061 11 C py
200 11.262168 8 C py 257 11.225452 10 C px
314 -9.585467 12 N s 14 -7.118004 1 O s
Vector 88 Occ=0.000000D+00 E= 2.462488D-01
MO Center= 2.7D-02, 9.4D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.876492 6 C s 101 -33.492098 4 C s
43 15.867907 2 N s 131 -13.509898 5 C px
133 -12.566529 5 C pz 103 -11.255683 4 C py
161 8.616030 6 C py 256 -8.060077 10 C s
102 -7.914980 4 C px 160 -7.526860 6 C px
Vector 89 Occ=0.000000D+00 E= 2.516165D-01
MO Center= -1.9D-01, -2.7D-01, -5.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 36.798114 6 C s 256 -28.151358 10 C s
257 -17.631232 10 C px 198 17.518030 8 C s
101 -13.489591 4 C s 200 -13.070725 8 C py
287 11.337558 11 C py 132 9.183948 5 C py
259 -9.123351 10 C pz 314 8.585925 12 N s
Vector 90 Occ=0.000000D+00 E= 2.593130D-01
MO Center= -2.7D-01, 1.2D+00, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.101439 12 N s 132 -10.417031 5 C py
256 -9.923283 10 C s 391 7.920763 15 H s
159 7.482426 6 C s 101 -6.187543 4 C s
198 -6.193196 8 C s 259 -5.849011 10 C pz
285 -5.830159 11 C s 200 -5.601363 8 C py
Vector 91 Occ=0.000000D+00 E= 2.674975D-01
MO Center= 1.6D+00, -8.0D-01, 6.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.399057 8 C s 159 15.391572 6 C s
130 -14.807271 5 C s 101 -11.557012 4 C s
161 10.651036 6 C py 131 -10.182816 5 C px
133 -6.933309 5 C pz 317 6.184573 12 N pz
259 -6.073228 10 C pz 160 -5.824038 6 C px
Vector 92 Occ=0.000000D+00 E= 2.756974D-01
MO Center= -3.8D-01, 4.3D-01, -2.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.445990 4 C s 257 -17.761542 10 C px
256 -16.499400 10 C s 161 -16.321305 6 C py
133 15.268322 5 C pz 200 -14.858335 8 C py
103 13.244912 4 C py 131 12.967173 5 C px
259 -10.914318 10 C pz 199 -8.933213 8 C px
Vector 93 Occ=0.000000D+00 E= 2.829061D-01
MO Center= 1.6D-02, 4.8D-01, -4.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 16.339101 10 C s 161 14.862514 6 C py
259 14.523227 10 C pz 314 -13.734341 12 N s
103 -12.290125 4 C py 131 -12.250685 5 C px
133 -10.169657 5 C pz 200 9.650627 8 C py
258 -8.810473 10 C py 257 8.063492 10 C px
Vector 94 Occ=0.000000D+00 E= 2.900251D-01
MO Center= 6.5D-01, -4.4D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 13.649601 8 C py 160 -12.211973 6 C px
103 -9.114548 4 C py 130 -8.347165 5 C s
101 -7.788645 4 C s 258 -7.086439 10 C py
43 6.580919 2 N s 198 6.322221 8 C s
257 6.278119 10 C px 132 6.065797 5 C py
Vector 95 Occ=0.000000D+00 E= 2.938439D-01
MO Center= -1.8D-01, 2.2D-01, 5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 24.082941 6 C py 130 -16.292675 5 C s
133 -15.049598 5 C pz 256 14.958966 10 C s
200 14.671157 8 C py 198 13.296086 8 C s
131 -12.584239 5 C px 160 -10.944135 6 C px
257 10.688340 10 C px 101 -9.858778 4 C s
Vector 96 Occ=0.000000D+00 E= 2.968633D-01
MO Center= 4.7D-01, -2.8D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.440633 6 C s 104 9.612726 4 C pz
101 8.464249 4 C s 160 5.889450 6 C px
131 5.324327 5 C px 162 5.074928 6 C pz
43 4.698319 2 N s 46 -4.698335 2 N pz
178 -4.230050 7 H s 314 4.183606 12 N s
Vector 97 Occ=0.000000D+00 E= 3.011687D-01
MO Center= 5.8D-03, 7.5D-01, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.739243 12 N s 159 6.396804 6 C s
256 -5.534069 10 C s 287 5.455543 11 C py
101 -5.195787 4 C s 160 -4.746198 6 C px
194 -4.422908 8 C s 103 -4.152183 4 C py
198 -4.053668 8 C s 178 4.010952 7 H s
Vector 98 Occ=0.000000D+00 E= 3.063603D-01
MO Center= -6.9D-01, 5.6D-01, -6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.704225 8 C s 101 23.889656 4 C s
159 -21.649600 6 C s 130 -16.108657 5 C s
103 14.473036 4 C py 102 11.946632 4 C px
45 -9.265714 2 N py 257 -8.729766 10 C px
44 -8.194495 2 N px 72 7.745700 3 O s
Vector 99 Occ=0.000000D+00 E= 3.116728D-01
MO Center= -2.0D-01, -3.6D-01, 1.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.064455 8 C s 130 -17.769508 5 C s
161 12.960782 6 C py 314 10.191553 12 N s
102 8.893862 4 C px 200 8.625833 8 C py
43 -8.057318 2 N s 159 -7.337105 6 C s
131 -7.044416 5 C px 287 6.849735 11 C py
Vector 100 Occ=0.000000D+00 E= 3.184841D-01
MO Center= 9.3D-02, 8.4D-02, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.917899 4 C s 159 -38.577272 6 C s
131 21.304012 5 C px 161 -17.440371 6 C py
104 16.706378 4 C pz 133 15.985240 5 C pz
103 11.685365 4 C py 160 9.904506 6 C px
257 -8.458886 10 C px 287 8.458321 11 C py
Vector 101 Occ=0.000000D+00 E= 3.274474D-01
MO Center= 5.6D-01, -7.4D-01, 6.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 31.923238 8 C s 159 27.422627 6 C s
130 -22.097336 5 C s 101 -16.530234 4 C s
256 -14.654461 10 C s 160 -12.553713 6 C px
161 11.572495 6 C py 131 -11.101118 5 C px
132 10.223183 5 C py 257 -9.263411 10 C px
Vector 102 Occ=0.000000D+00 E= 3.358473D-01
MO Center= 5.7D-01, -1.7D-01, 2.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.806288 6 C s 101 -15.132877 4 C s
198 14.665278 8 C s 130 -12.571115 5 C s
131 -12.208610 5 C px 161 9.906379 6 C py
103 -9.148125 4 C py 133 -7.788307 5 C pz
104 -7.493440 4 C pz 160 -7.080068 6 C px
Vector 103 Occ=0.000000D+00 E= 3.393506D-01
MO Center= 1.5D-02, 6.0D-01, 9.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.325787 6 C s 101 -12.452646 4 C s
288 9.148476 11 C pz 287 -9.099557 11 C py
259 -8.221173 10 C pz 45 -7.633501 2 N py
258 6.183605 10 C py 132 6.149713 5 C py
104 -6.068884 4 C pz 257 -5.478136 10 C px
Vector 104 Occ=0.000000D+00 E= 3.399501D-01
MO Center= 9.7D-01, -5.0D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 7.276281 8 C pz 259 -6.309142 10 C pz
104 -6.127575 4 C pz 288 5.686009 11 C pz
199 5.629089 8 C px 198 -5.464269 8 C s
317 5.289435 12 N pz 161 4.905270 6 C py
258 3.810059 10 C py 372 3.776625 14 O s
Vector 105 Occ=0.000000D+00 E= 3.495482D-01
MO Center= -1.5D-01, -5.6D-01, 2.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 45.372105 6 C s 101 -25.683473 4 C s
256 -16.355032 10 C s 257 -16.253930 10 C px
103 -10.415174 4 C py 131 -10.132864 5 C px
132 10.134435 5 C py 102 -9.769929 4 C px
104 -9.336169 4 C pz 315 9.037976 12 N px
Vector 106 Occ=0.000000D+00 E= 3.566151D-01
MO Center= -2.3D-02, -1.7D+00, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.005969 6 C s 257 -16.586048 10 C px
101 -15.856394 4 C s 256 -15.472711 10 C s
198 14.824118 8 C s 130 -10.896312 5 C s
104 -10.455908 4 C pz 259 -8.774549 10 C pz
288 7.881954 11 C pz 131 -7.040517 5 C px
Vector 107 Occ=0.000000D+00 E= 3.627961D-01
MO Center= 4.0D-02, -6.7D-01, -2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 30.561988 10 C s 257 23.939986 10 C px
200 20.791440 8 C py 259 19.257892 10 C pz
103 -17.456482 4 C py 198 -17.324373 8 C s
101 -14.070320 4 C s 161 13.746350 6 C py
199 12.984499 8 C px 201 10.729842 8 C pz
Vector 108 Occ=0.000000D+00 E= 3.763053D-01
MO Center= 9.9D-02, 7.7D-01, -6.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.728368 2 N s 256 -14.428795 10 C s
101 13.166708 4 C s 257 -12.094275 10 C px
161 -11.456673 6 C py 200 -10.316595 8 C py
104 8.446386 4 C pz 133 8.224054 5 C pz
131 8.037547 5 C px 201 -8.027227 8 C pz
Vector 109 Occ=0.000000D+00 E= 3.807467D-01
MO Center= 2.0D-01, -9.2D-01, 6.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.590680 8 C s 101 20.922016 4 C s
159 -13.903997 6 C s 256 -13.820813 10 C s
130 -11.923840 5 C s 104 11.126597 4 C pz
257 -11.033975 10 C px 133 10.351207 5 C pz
131 9.138710 5 C px 102 8.946960 4 C px
Vector 110 Occ=0.000000D+00 E= 3.852931D-01
MO Center= 6.6D-02, -8.4D-01, 9.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -25.047094 12 N s 198 22.953118 8 C s
200 17.381015 8 C py 130 -17.270215 5 C s
43 16.864130 2 N s 161 12.608151 6 C py
258 -10.756486 10 C py 372 10.758648 14 O s
256 10.532258 10 C s 132 9.554255 5 C py
Vector 111 Occ=0.000000D+00 E= 3.869416D-01
MO Center= -2.9D-01, -5.7D-01, -8.3D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.166928 4 C s 161 -12.671335 6 C py
131 11.645007 5 C px 159 -11.513603 6 C s
133 11.127377 5 C pz 256 -10.202743 10 C s
314 -8.455097 12 N s 199 -8.236637 8 C px
198 7.682266 8 C s 104 7.490236 4 C pz
Vector 112 Occ=0.000000D+00 E= 3.951569D-01
MO Center= 3.0D-01, -1.7D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 24.283258 12 N s 198 20.032269 8 C s
130 -14.392269 5 C s 256 -12.785634 10 C s
259 -12.318360 10 C pz 343 -12.161719 13 O s
258 6.786299 10 C py 199 -5.682051 8 C px
317 5.585798 12 N pz 285 -5.500521 11 C s
Vector 113 Occ=0.000000D+00 E= 4.021000D-01
MO Center= -3.6D-01, 9.2D-01, -4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.450094 2 N s 101 -15.205149 4 C s
14 -11.857202 1 O s 133 -9.670957 5 C pz
161 9.571287 6 C py 159 8.199795 6 C s
131 -8.056096 5 C px 287 -7.395827 11 C py
314 6.393797 12 N s 103 -6.131699 4 C py
Vector 114 Occ=0.000000D+00 E= 4.170968D-01
MO Center= 1.5D-01, 7.0D-01, 3.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.118945 6 C s 43 28.286476 2 N s
101 -26.717056 4 C s 256 -25.782646 10 C s
314 25.555538 12 N s 200 -14.263156 8 C py
72 -10.903865 3 O s 259 -10.826577 10 C pz
103 -9.458876 4 C py 257 -8.681797 10 C px
Vector 115 Occ=0.000000D+00 E= 4.280427D-01
MO Center= 4.7D-01, 5.7D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.533677 6 C s 101 -14.313227 4 C s
256 -13.371693 10 C s 257 -8.812053 10 C px
194 -8.673874 8 C s 200 -7.622435 8 C py
372 5.893009 14 O s 43 5.341726 2 N s
131 -5.203318 5 C px 72 -4.829948 3 O s
Vector 116 Occ=0.000000D+00 E= 4.329990D-01
MO Center= 2.3D-02, -4.1D-01, -6.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.334718 6 C s 101 -16.749784 4 C s
131 -11.140128 5 C px 281 -9.911927 11 C s
372 -8.544287 14 O s 103 -8.318459 4 C py
133 -8.341892 5 C pz 198 7.695709 8 C s
161 7.501352 6 C py 314 6.444409 12 N s
Vector 117 Occ=0.000000D+00 E= 4.425625D-01
MO Center= 1.4D-01, 5.4D-01, 5.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.239334 6 C s 198 7.774792 8 C s
281 7.706512 11 C s 126 7.172903 5 C s
155 -5.874659 6 C s 343 4.875306 13 O s
101 -4.510528 4 C s 288 4.083995 11 C pz
104 -3.965645 4 C pz 103 3.917237 4 C py
Vector 118 Occ=0.000000D+00 E= 4.706746D-01
MO Center= 3.8D-01, 7.0D-01, 4.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.253899 2 N s 252 13.132041 10 C s
256 10.281097 10 C s 198 -10.135655 8 C s
97 -8.984029 4 C s 14 -8.482923 1 O s
257 8.240805 10 C px 200 7.630142 8 C py
199 6.806939 8 C px 126 -6.671695 5 C s
Vector 119 Occ=0.000000D+00 E= 4.838690D-01
MO Center= -7.9D-02, 1.1D+00, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.285941 3 O s 14 -13.843111 1 O s
45 -12.577340 2 N py 198 12.541057 8 C s
101 11.332007 4 C s 314 -10.833096 12 N s
103 9.477577 4 C py 46 -8.304605 2 N pz
257 -7.825251 10 C px 252 -7.029082 10 C s
Vector 120 Occ=0.000000D+00 E= 4.889443D-01
MO Center= -1.4D-01, -2.5D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 17.406308 13 O s 159 -14.502422 6 C s
314 -11.155064 12 N s 72 10.578798 3 O s
315 -10.383322 12 N px 372 -10.419611 14 O s
256 9.869563 10 C s 317 -9.893352 12 N pz
43 -8.442468 2 N s 101 6.946982 4 C s
Vector 121 Occ=0.000000D+00 E= 5.013256D-01
MO Center= -2.9D-02, 6.8D-01, 3.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.113304 3 O s 45 -13.701365 2 N py
343 -13.582527 13 O s 103 13.256460 4 C py
14 -12.041047 1 O s 256 -10.213568 10 C s
259 -9.868429 10 C pz 101 9.391848 4 C s
257 -9.173407 10 C px 372 9.191119 14 O s
Vector 122 Occ=0.000000D+00 E= 5.043030D-01
MO Center= 1.9D-01, -8.2D-02, 3.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.731233 14 O s 198 8.651004 8 C s
161 8.177782 6 C py 159 -7.924497 6 C s
256 6.912169 10 C s 314 -6.784305 12 N s
101 6.003437 4 C s 72 5.949851 3 O s
317 5.410066 12 N pz 43 -5.336940 2 N s
Vector 123 Occ=0.000000D+00 E= 5.139483D-01
MO Center= -4.2D-01, -3.6D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.661420 6 C s 198 16.173746 8 C s
372 15.682941 14 O s 130 -13.464975 5 C s
101 -12.392696 4 C s 256 -11.672457 10 C s
257 -9.534819 10 C px 317 9.436460 12 N pz
315 9.205826 12 N px 343 -9.242913 13 O s
Vector 124 Occ=0.000000D+00 E= 5.176271D-01
MO Center= 2.4D-01, 8.0D-01, 3.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.721069 6 C s 103 11.790494 4 C py
101 10.528436 4 C s 72 10.441248 3 O s
314 10.093300 12 N s 45 -9.904485 2 N py
343 -8.933935 13 O s 14 -7.656853 1 O s
259 -7.679640 10 C pz 97 6.940255 4 C s
Vector 125 Occ=0.000000D+00 E= 5.377853D-01
MO Center= 1.1D-01, 1.6D-01, 2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.331636 10 C s 257 17.463693 10 C px
198 -16.295175 8 C s 159 -14.091522 6 C s
259 12.331592 10 C pz 343 10.785645 13 O s
126 -10.108562 5 C s 200 9.781673 8 C py
161 9.484639 6 C py 281 8.085701 11 C s
Vector 126 Occ=0.000000D+00 E= 5.411625D-01
MO Center= -2.6D-01, 3.8D-02, -1.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.717753 8 C s 130 -13.598655 5 C s
159 -12.246310 6 C s 14 -11.718465 1 O s
45 -10.469467 2 N py 101 10.486517 4 C s
155 9.551654 6 C s 43 8.966577 2 N s
281 8.942764 11 C s 72 7.782636 3 O s
Vector 127 Occ=0.000000D+00 E= 5.456365D-01
MO Center= 1.0D-01, 4.1D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.896807 2 N s 72 -8.758597 3 O s
198 -8.353195 8 C s 257 7.723372 10 C px
252 -7.005863 10 C s 372 -6.925400 14 O s
103 -6.764835 4 C py 259 5.421680 10 C pz
314 5.429120 12 N s 97 -4.947777 4 C s
Vector 128 Occ=0.000000D+00 E= 5.568609D-01
MO Center= 2.9D-01, 7.5D-01, 3.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.977270 6 C s 43 13.408357 2 N s
161 12.893188 6 C py 97 -12.786305 4 C s
198 11.470481 8 C s 130 -11.266375 5 C s
200 9.505966 8 C py 257 8.648472 10 C px
126 8.494122 5 C s 256 8.144256 10 C s
Vector 129 Occ=0.000000D+00 E= 5.587366D-01
MO Center= -2.8D-01, -3.2D-01, -4.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.596290 8 C s 130 -18.825918 5 C s
372 11.309811 14 O s 343 -10.972687 13 O s
161 10.506258 6 C py 317 10.117939 12 N pz
43 9.489953 2 N s 259 -8.042910 10 C pz
14 -7.820364 1 O s 160 -7.455850 6 C px
Vector 130 Occ=0.000000D+00 E= 5.719901D-01
MO Center= 5.7D-01, 8.8D-01, 7.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.178474 10 C s 161 9.000484 6 C py
200 7.127246 8 C py 257 7.152039 10 C px
259 6.566579 10 C pz 199 6.316755 8 C px
133 -6.196806 5 C pz 287 -6.119489 11 C py
159 -5.122243 6 C s 160 -5.135582 6 C px
Vector 131 Occ=0.000000D+00 E= 5.885777D-01
MO Center= -2.0D-01, 8.2D-01, 2.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.430371 2 N s 159 11.375183 6 C s
256 -7.488011 10 C s 97 -7.221429 4 C s
103 -6.666106 4 C py 132 6.482234 5 C py
14 -6.188037 1 O s 252 -5.237424 10 C s
257 -5.128694 10 C px 101 -5.075011 4 C s
Vector 132 Occ=0.000000D+00 E= 5.927399D-01
MO Center= 8.0D-01, 1.0D-01, 4.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.335337 6 C s 101 -8.557833 4 C s
256 -6.456126 10 C s 200 -5.208504 8 C py
343 4.986652 13 O s 372 -4.079642 14 O s
162 -3.807750 6 C pz 315 -3.700610 12 N px
104 -3.153190 4 C pz 198 -3.060873 8 C s
Vector 133 Occ=0.000000D+00 E= 6.047641D-01
MO Center= 4.3D-01, 4.0D-01, 6.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.447216 12 N s 194 8.737871 8 C s
132 -8.259124 5 C py 343 -8.026503 13 O s
126 -7.756537 5 C s 258 7.211058 10 C py
72 7.021437 3 O s 155 -6.689015 6 C s
159 -6.553741 6 C s 198 -6.537962 8 C s
Vector 134 Occ=0.000000D+00 E= 6.182036D-01
MO Center= 4.6D-01, 1.2D-01, 2.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.194631 6 C s 194 11.344435 8 C s
314 11.265248 12 N s 101 -11.072892 4 C s
43 9.506351 2 N s 256 -8.811803 10 C s
343 -6.619041 13 O s 155 -6.366004 6 C s
259 -6.365102 10 C pz 252 -6.306708 10 C s
Vector 135 Occ=0.000000D+00 E= 6.310371D-01
MO Center= 6.7D-01, 8.3D-01, 4.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -8.371168 12 N s 130 8.076865 5 C s
198 -7.577091 8 C s 160 6.240262 6 C px
343 5.625100 13 O s 101 5.243552 4 C s
97 4.679887 4 C s 259 4.606469 10 C pz
256 4.166172 10 C s 317 -3.864183 12 N pz
Vector 136 Occ=0.000000D+00 E= 6.450379D-01
MO Center= 8.9D-01, 1.1D+00, 1.0D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.133408 6 C s 101 -15.985951 4 C s
132 10.425194 5 C py 155 -8.790932 6 C s
160 -8.738043 6 C px 162 -8.306226 6 C pz
256 -7.684737 10 C s 102 -7.627000 4 C px
103 -7.522440 4 C py 104 -7.226615 4 C pz
Vector 137 Occ=0.000000D+00 E= 6.557307D-01
MO Center= 1.3D-01, -4.5D-04, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.630996 12 N s 252 -8.958205 10 C s
256 -6.677590 10 C s 343 -6.541518 13 O s
132 -5.912573 5 C py 103 5.369899 4 C py
97 -4.889693 4 C s 131 4.094553 5 C px
254 4.024927 10 C py 259 -3.798882 10 C pz
Vector 138 Occ=0.000000D+00 E= 6.666613D-01
MO Center= 1.2D+00, 4.2D-02, 8.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.785685 8 C s 43 9.506142 2 N s
281 9.491115 11 C s 194 9.380281 8 C s
159 -8.907975 6 C s 126 8.631990 5 C s
130 -7.685949 5 C s 101 7.352405 4 C s
227 -6.360311 9 O s 155 -6.293132 6 C s
Vector 139 Occ=0.000000D+00 E= 6.760333D-01
MO Center= 2.0D-01, 9.1D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.221801 4 C s 198 17.207157 8 C s
43 -14.352251 2 N s 130 -10.448012 5 C s
281 -7.900024 11 C s 287 7.077660 11 C py
155 -5.924118 6 C s 314 5.858763 12 N s
14 5.071159 1 O s 256 -5.072206 10 C s
Vector 140 Occ=0.000000D+00 E= 6.961593D-01
MO Center= 3.2D-01, 3.2D-01, 5.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.770621 8 C s 252 -10.194997 10 C s
281 9.492271 11 C s 161 -9.262717 6 C py
126 -9.027866 5 C s 198 -8.501447 8 C s
130 6.659336 5 C s 131 6.510032 5 C px
101 5.973132 4 C s 97 -5.649650 4 C s
Vector 141 Occ=0.000000D+00 E= 7.113058D-01
MO Center= 4.3D-02, 6.5D-01, 1.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.405680 6 C s 101 -16.577439 4 C s
194 -10.813710 8 C s 131 -8.575696 5 C px
97 8.315691 4 C s 126 -7.891122 5 C s
130 -7.469576 5 C s 160 -7.087595 6 C px
198 7.050878 8 C s 161 6.968286 6 C py
Vector 142 Occ=0.000000D+00 E= 7.157228D-01
MO Center= 1.0D-01, -6.6D-02, 4.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.938637 5 C s 97 -11.889292 4 C s
252 -11.477910 10 C s 155 -9.110089 6 C s
101 -8.904464 4 C s 161 7.976267 6 C py
194 7.565157 8 C s 281 7.547672 11 C s
256 7.148806 10 C s 131 -6.239684 5 C px
Vector 143 Occ=0.000000D+00 E= 7.284126D-01
MO Center= 3.3D-01, 2.0D-01, 2.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.279962 10 C s 256 14.340066 10 C s
281 -11.301739 11 C s 314 -10.285183 12 N s
198 -10.216265 8 C s 159 -9.680979 6 C s
257 6.962928 10 C px 155 -6.441350 6 C s
259 6.379796 10 C pz 196 6.277195 8 C py
Vector 144 Occ=0.000000D+00 E= 7.467268D-01
MO Center= -3.3D-01, -6.5D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.444379 10 C s 198 -12.197392 8 C s
97 11.196771 4 C s 310 9.982045 12 N s
159 -9.544765 6 C s 257 8.998202 10 C px
281 -8.748177 11 C s 259 7.957396 10 C pz
314 -7.075837 12 N s 130 7.030249 5 C s
Vector 145 Occ=0.000000D+00 E= 7.521348D-01
MO Center= 1.7D-01, 8.2D-01, 1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.410908 6 C s 39 9.501112 2 N s
101 8.079151 4 C s 198 -7.491817 8 C s
155 7.305546 6 C s 126 -7.122538 5 C s
281 -6.260584 11 C s 130 5.996807 5 C s
310 5.856243 12 N s 161 -5.266500 6 C py
Vector 146 Occ=0.000000D+00 E= 7.771952D-01
MO Center= 1.7D-01, 1.2D-01, 3.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.286063 8 C s 314 5.235159 12 N s
39 -4.946916 2 N s 310 -4.720126 12 N s
227 -4.494971 9 O s 281 -4.290563 11 C s
126 3.859621 5 C s 128 -2.789195 5 C py
198 2.546301 8 C s 155 -2.286118 6 C s
Vector 147 Occ=0.000000D+00 E= 7.792772D-01
MO Center= 1.1D-02, 3.3D-01, 2.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 24.715567 11 C s 97 -14.506132 4 C s
252 -10.252728 10 C s 155 -9.230530 6 C s
257 8.304068 10 C px 256 7.067711 10 C s
159 -6.788446 6 C s 99 6.684070 4 C py
43 5.899535 2 N s 194 5.166319 8 C s
Vector 148 Occ=0.000000D+00 E= 7.972777D-01
MO Center= -1.4D-01, 7.9D-02, 1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 13.654684 10 C s 283 12.419085 11 C py
99 10.127899 4 C py 97 -7.980780 4 C s
198 7.709958 8 C s 253 -5.885372 10 C px
126 -5.241775 5 C s 282 -5.042976 11 C px
257 -4.725794 10 C px 255 -4.627442 10 C pz
Vector 149 Occ=0.000000D+00 E= 8.068617D-01
MO Center= 7.8D-01, -6.1D-03, 4.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.321954 6 C s 198 10.917077 8 C s
97 -9.825326 4 C s 283 9.723425 11 C py
253 -9.649221 10 C px 130 -9.265928 5 C s
101 -8.686091 4 C s 161 7.072815 6 C py
195 -6.894378 8 C px 281 6.678544 11 C s
Vector 150 Occ=0.000000D+00 E= 8.371628D-01
MO Center= -7.3D-01, 1.9D+00, -1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.376803 6 C s 101 -7.948682 4 C s
198 -7.349607 8 C s 102 -6.736783 4 C px
130 4.642337 5 C s 44 4.343119 2 N px
43 3.558559 2 N s 161 -3.440121 6 C py
97 -2.742169 4 C s 283 2.697019 11 C py
Vector 151 Occ=0.000000D+00 E= 8.451629D-01
MO Center= 4.0D-01, -6.2D-01, 3.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.397364 4 C s 198 11.144415 8 C s
256 -9.058062 10 C s 103 7.595774 4 C py
257 -7.521847 10 C px 314 6.929788 12 N s
159 -6.870518 6 C s 131 6.452816 5 C px
133 6.263130 5 C pz 227 -5.642895 9 O s
Vector 152 Occ=0.000000D+00 E= 8.499379D-01
MO Center= 6.3D-03, -1.3D+00, 3.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.310091 6 C s 252 -6.480570 10 C s
198 -6.258114 8 C s 101 -5.255714 4 C s
130 4.942038 5 C s 254 -4.900905 10 C py
281 4.795093 11 C s 287 -4.103843 11 C py
104 -3.913186 4 C pz 196 3.822768 8 C py
Vector 153 Occ=0.000000D+00 E= 8.797815D-01
MO Center= -2.2D-01, -7.1D-01, 1.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.716884 4 C s 252 -6.741430 10 C s
314 -6.525910 12 N s 310 6.458332 12 N s
39 -6.148195 2 N s 159 4.882999 6 C s
312 4.462218 12 N py 254 4.342012 10 C py
281 -3.657373 11 C s 101 -3.272516 4 C s
Vector 154 Occ=0.000000D+00 E= 8.833537D-01
MO Center= -5.6D-01, 1.3D+00, -7.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.161978 6 C s 43 14.358399 2 N s
101 -10.985790 4 C s 97 10.419980 4 C s
314 7.423672 12 N s 256 -7.231908 10 C s
14 -5.806502 1 O s 281 -5.370687 11 C s
39 -4.481245 2 N s 72 -3.961770 3 O s
Vector 155 Occ=0.000000D+00 E= 8.934088D-01
MO Center= 3.9D-01, 1.1D-01, 2.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.344837 11 C s 97 -9.819328 4 C s
126 9.655339 5 C s 159 -9.124526 6 C s
314 -8.271890 12 N s 194 7.735027 8 C s
101 7.594232 4 C s 155 -7.561600 6 C s
128 -4.440975 5 C py 160 4.417275 6 C px
Vector 156 Occ=0.000000D+00 E= 9.053829D-01
MO Center= 2.6D-01, -2.2D-01, 3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.905768 12 N s 159 6.310057 6 C s
155 -5.330305 6 C s 126 5.003756 5 C s
196 4.613829 8 C py 256 -4.570537 10 C s
39 -4.106684 2 N s 223 4.014214 9 O s
372 -3.847592 14 O s 343 -3.258955 13 O s
Vector 157 Occ=0.000000D+00 E= 9.387069D-01
MO Center= 1.9D-01, 7.0D-01, 3.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.580356 4 C s 39 -7.957252 2 N s
252 -6.940395 10 C s 283 -6.207264 11 C py
310 5.369270 12 N s 281 -4.744055 11 C s
43 -4.574051 2 N s 100 -4.132754 4 C pz
101 -3.641424 4 C s 68 2.794526 3 O s
Vector 158 Occ=0.000000D+00 E= 9.588503D-01
MO Center= 5.3D-01, -1.9D-01, 6.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -19.252764 6 C s 126 17.631162 5 C s
252 -17.085390 10 C s 281 15.815094 11 C s
194 10.238728 8 C s 97 -10.163917 4 C s
128 -7.878965 5 C py 156 7.520895 6 C px
195 -6.142541 8 C px 254 -5.944867 10 C py
Vector 159 Occ=0.000000D+00 E= 9.746992D-01
MO Center= 3.8D-01, 8.5D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.639251 10 C s 155 6.807259 6 C s
126 -5.647367 5 C s 283 4.175320 11 C py
196 -3.939685 8 C py 194 -3.534877 8 C s
72 -3.232866 3 O s 253 -3.054234 10 C px
158 -2.918171 6 C pz 310 -2.919244 12 N s
Vector 160 Occ=0.000000D+00 E= 9.805610D-01
MO Center= 2.3D-01, -2.6D-01, 2.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -15.912186 11 C s 155 14.658608 6 C s
126 -11.975748 5 C s 252 10.674936 10 C s
39 9.119136 2 N s 159 9.022100 6 C s
254 8.542974 10 C py 194 -7.826450 8 C s
128 6.956014 5 C py 100 6.800046 4 C pz
Vector 161 Occ=0.000000D+00 E= 9.937178D-01
MO Center= 1.0D-01, 7.1D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.696235 6 C s 198 4.244702 8 C s
252 -4.011830 10 C s 256 -3.994907 10 C s
97 3.761905 4 C s 253 -3.611204 10 C px
310 3.272389 12 N s 195 -3.249443 8 C px
343 -3.249397 13 O s 259 -3.159152 10 C pz
Vector 162 Occ=0.000000D+00 E= 1.035249D+00
MO Center= -2.5D-03, 7.5D-01, -7.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.834255 4 C pz 68 3.321461 3 O s
281 -3.096430 11 C s 99 -3.050193 4 C py
43 2.911309 2 N s 41 -2.894133 2 N py
10 2.735087 1 O s 252 -2.665011 10 C s
42 2.470122 2 N pz 314 2.465129 12 N s
Vector 163 Occ=0.000000D+00 E= 1.045357D+00
MO Center= 5.2D-04, -1.7D+00, 6.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.500086 12 N s 343 -5.290255 13 O s
281 4.623608 11 C s 126 4.424886 5 C s
372 -2.925491 14 O s 254 -2.814152 10 C py
198 2.627514 8 C s 159 -2.578385 6 C s
312 -2.557989 12 N py 155 -2.524728 6 C s
Vector 164 Occ=0.000000D+00 E= 1.054312D+00
MO Center= 3.2D-01, 1.8D-01, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.102924 5 C s 252 -4.680686 10 C s
155 -4.462283 6 C s 198 -3.956457 8 C s
227 3.383751 9 O s 195 -3.300271 8 C px
100 -3.227790 4 C pz 223 2.710093 9 O s
156 2.643137 6 C px 43 -2.621803 2 N s
Vector 165 Occ=0.000000D+00 E= 1.060567D+00
MO Center= -6.2D-01, 4.4D-01, -7.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.054031 6 C s 256 -6.578867 10 C s
281 6.253717 11 C s 257 -5.216098 10 C px
200 -4.764114 8 C py 198 4.018556 8 C s
252 -3.677617 10 C s 254 -3.481373 10 C py
199 -3.219326 8 C px 43 -3.176845 2 N s
Vector 166 Occ=0.000000D+00 E= 1.070943D+00
MO Center= -4.0D-01, 7.3D-01, -5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.899135 10 C s 194 5.159672 8 C s
198 5.112370 8 C s 97 -4.680630 4 C s
283 4.414324 11 C py 159 -4.386768 6 C s
253 -4.311342 10 C px 130 -3.716580 5 C s
200 2.997396 8 C py 101 2.911825 4 C s
Vector 167 Occ=0.000000D+00 E= 1.077080D+00
MO Center= -1.8D-01, -2.1D-01, 5.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.870933 4 C s 159 -11.270939 6 C s
281 -10.136135 11 C s 252 9.420451 10 C s
133 8.441725 5 C pz 131 8.031279 5 C px
161 -7.958472 6 C py 103 7.778467 4 C py
256 -7.559139 10 C s 314 6.737856 12 N s
Vector 168 Occ=0.000000D+00 E= 1.081972D+00
MO Center= -2.9D-01, 3.1D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.786246 2 N s 159 9.238244 6 C s
72 -8.447475 3 O s 101 -7.806678 4 C s
97 6.171163 4 C s 39 5.634932 2 N s
99 -5.024743 4 C py 343 -4.535281 13 O s
314 4.480241 12 N s 155 4.149790 6 C s
Vector 169 Occ=0.000000D+00 E= 1.084347D+00
MO Center= 2.6D-01, 1.8D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.837982 4 C s 39 7.359576 2 N s
159 6.561648 6 C s 281 -5.922576 11 C s
131 -5.018016 5 C px 103 -4.628726 4 C py
72 -4.514467 3 O s 99 -4.478466 4 C py
194 4.144041 8 C s 133 -3.857249 5 C pz
Vector 170 Occ=0.000000D+00 E= 1.093129D+00
MO Center= 1.6D-01, 2.9D-01, -2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.219919 4 C s 281 -8.047766 11 C s
126 -7.108862 5 C s 159 -6.466436 6 C s
101 5.957877 4 C s 43 -4.698030 2 N s
155 4.152558 6 C s 99 -4.075075 4 C py
128 3.902744 5 C py 194 -3.603945 8 C s
Vector 171 Occ=0.000000D+00 E= 1.099125D+00
MO Center= 4.8D-01, -4.0D-01, 3.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.332405 10 C s 257 5.388578 10 C px
97 5.073058 4 C s 199 5.053179 8 C px
161 4.825264 6 C py 259 4.566779 10 C pz
281 -4.247899 11 C s 198 -4.208380 8 C s
99 -3.334870 4 C py 200 3.304417 8 C py
Vector 172 Occ=0.000000D+00 E= 1.109792D+00
MO Center= 5.6D-01, -4.5D-01, 7.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -8.831420 8 C s 43 8.552255 2 N s
14 -6.986644 1 O s 200 6.064221 8 C py
372 5.217395 14 O s 101 -4.924271 4 C s
198 4.812141 8 C s 103 -4.656279 4 C py
252 4.671825 10 C s 130 -4.280976 5 C s
Vector 173 Occ=0.000000D+00 E= 1.118655D+00
MO Center= -8.4D-01, 1.3D+00, -1.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.546241 6 C s 101 -9.810632 4 C s
131 -5.670958 5 C px 252 5.141352 10 C s
104 -4.758922 4 C pz 281 4.589829 11 C s
126 -4.556083 5 C s 133 -3.829030 5 C pz
103 -3.746336 4 C py 194 -3.406268 8 C s
Vector 174 Occ=0.000000D+00 E= 1.121225D+00
MO Center= 1.7D-02, -1.9D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.610102 4 C s 159 10.799917 6 C s
194 -9.864778 8 C s 198 9.183655 8 C s
101 -6.506222 4 C s 252 6.261104 10 C s
126 -5.943176 5 C s 130 -5.338503 5 C s
256 -4.464257 10 C s 314 4.179904 12 N s
Vector 175 Occ=0.000000D+00 E= 1.133390D+00
MO Center= -2.0D-01, 3.1D-01, -4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.364900 12 N s 43 -5.561777 2 N s
126 -5.582172 5 C s 155 5.221406 6 C s
101 5.009184 4 C s 372 -4.989621 14 O s
159 -4.824652 6 C s 161 -4.287725 6 C py
14 4.230575 1 O s 194 -4.145727 8 C s
Vector 176 Occ=0.000000D+00 E= 1.145619D+00
MO Center= 1.5D-01, -9.0D-02, 2.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.933774 8 C s 14 -9.025890 1 O s
343 -7.716865 13 O s 194 7.522981 8 C s
281 7.229171 11 C s 101 7.032692 4 C s
256 -6.930775 10 C s 130 -6.055668 5 C s
97 -5.396217 4 C s 372 5.261301 14 O s
Vector 177 Occ=0.000000D+00 E= 1.151848D+00
MO Center= 1.4D-01, -8.0D-01, 6.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -9.005795 10 C s 126 8.344988 5 C s
72 5.667585 3 O s 194 4.859828 8 C s
128 -3.889841 5 C py 14 -3.576106 1 O s
101 -3.585787 4 C s 159 3.207130 6 C s
45 -3.098697 2 N py 254 -2.992714 10 C py
Vector 178 Occ=0.000000D+00 E= 1.159098D+00
MO Center= -3.5D-01, -3.6D-01, 2.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.837040 8 C s 281 -9.891092 11 C s
130 -9.769236 5 C s 372 8.673364 14 O s
343 -8.106417 13 O s 14 7.929916 1 O s
126 6.445754 5 C s 161 6.034707 6 C py
315 5.548009 12 N px 317 5.214125 12 N pz
Vector 179 Occ=0.000000D+00 E= 1.164128D+00
MO Center= -3.2D-01, 5.8D-01, -4.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.625251 6 C s 126 -9.250040 5 C s
198 -9.063135 8 C s 43 -8.700291 2 N s
130 6.666714 5 C s 72 5.848524 3 O s
281 5.658725 11 C s 372 5.344527 14 O s
101 -5.295792 4 C s 97 5.133700 4 C s
Vector 180 Occ=0.000000D+00 E= 1.175164D+00
MO Center= -8.0D-02, -1.0D+00, 2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.630564 4 C s 159 -15.684441 6 C s
314 -12.411558 12 N s 198 11.714917 8 C s
252 -7.278456 10 C s 343 6.824624 13 O s
43 -6.440513 2 N s 133 5.887106 5 C pz
130 -5.846649 5 C s 131 5.180699 5 C px
Vector 181 Occ=0.000000D+00 E= 1.178871D+00
MO Center= -1.8D-01, 1.2D+00, -2.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.435144 2 N s 159 9.961835 6 C s
72 -9.337639 3 O s 101 -7.713245 4 C s
97 7.591040 4 C s 126 -7.192697 5 C s
103 -7.146320 4 C py 194 -7.181859 8 C s
130 -7.145291 5 C s 45 6.508303 2 N py
Vector 182 Occ=0.000000D+00 E= 1.190162D+00
MO Center= 4.9D-01, -8.2D-01, 4.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -8.726088 10 C s 159 8.552878 6 C s
257 -7.887915 10 C px 126 -5.521341 5 C s
198 5.416563 8 C s 200 -5.130303 8 C py
201 -5.145795 8 C pz 14 -4.484304 1 O s
281 -3.901845 11 C s 45 -3.441817 2 N py
Vector 183 Occ=0.000000D+00 E= 1.203737D+00
MO Center= 9.5D-01, -4.6D-01, 6.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.591982 6 C s 256 -11.949258 10 C s
200 -8.714022 8 C py 257 -7.720935 10 C px
101 -6.064521 4 C s 155 -5.893128 6 C s
72 -5.691054 3 O s 201 -5.400404 8 C pz
199 -4.672430 8 C px 161 -4.303648 6 C py
Vector 184 Occ=0.000000D+00 E= 1.207475D+00
MO Center= 4.3D-01, -4.5D-01, 3.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.402283 10 C s 314 -12.545284 12 N s
252 -11.782792 10 C s 200 10.552683 8 C py
194 10.114853 8 C s 257 9.301841 10 C px
161 8.027645 6 C py 259 7.596273 10 C pz
101 -7.030401 4 C s 155 -7.043347 6 C s
Vector 185 Occ=0.000000D+00 E= 1.209823D+00
MO Center= 1.7D-01, -2.0D-01, 3.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.638457 11 C s 194 8.969824 8 C s
126 -7.680235 5 C s 99 7.031494 4 C py
97 -6.676661 4 C s 223 -6.399084 9 O s
368 6.094905 14 O s 198 -5.642014 8 C s
314 5.567371 12 N s 283 5.280683 11 C py
Vector 186 Occ=0.000000D+00 E= 1.216672D+00
MO Center= 1.3D-01, 7.1D-01, -1.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.529050 4 C s 194 -9.444414 8 C s
155 8.758882 6 C s 159 -6.723693 6 C s
256 6.655272 10 C s 257 5.675043 10 C px
200 5.392136 8 C py 126 -4.692252 5 C s
14 4.644484 1 O s 161 4.663456 6 C py
Vector 187 Occ=0.000000D+00 E= 1.230446D+00
MO Center= 7.7D-03, 8.1D-01, 8.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.475377 8 C s 159 8.037789 6 C s
97 7.802531 4 C s 256 -6.618676 10 C s
281 -6.447908 11 C s 126 5.859372 5 C s
257 -4.443355 10 C px 283 -4.441210 11 C py
130 -4.346146 5 C s 223 3.850528 9 O s
Vector 188 Occ=0.000000D+00 E= 1.237747D+00
MO Center= 2.3D-01, -1.4D-01, 4.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.939124 1 O s 198 -7.297357 8 C s
45 6.851703 2 N py 72 -6.559113 3 O s
195 4.843303 8 C px 223 -4.692639 9 O s
155 4.136942 6 C s 43 -4.076698 2 N s
130 4.015070 5 C s 256 4.013711 10 C s
Vector 189 Occ=0.000000D+00 E= 1.248118D+00
MO Center= -2.0D-01, -7.3D-02, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.789849 8 C s 159 -13.039052 6 C s
283 10.534861 11 C py 72 10.234313 3 O s
252 9.894181 10 C s 314 -9.645213 12 N s
194 -9.451944 8 C s 130 -9.071155 5 C s
161 8.789581 6 C py 14 -8.100838 1 O s
Vector 190 Occ=0.000000D+00 E= 1.260584D+00
MO Center= 1.1D-01, 5.9D-01, 1.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.557226 5 C s 155 -16.416382 6 C s
281 14.435487 11 C s 43 -13.909264 2 N s
252 -7.988987 10 C s 128 -6.041021 5 C py
198 5.999555 8 C s 72 5.482357 3 O s
14 5.200060 1 O s 103 4.781881 4 C py
Vector 191 Occ=0.000000D+00 E= 1.272384D+00
MO Center= 2.2D-02, 2.5D-01, 2.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.397398 13 O s 126 -7.622998 5 C s
194 -7.021843 8 C s 372 -6.663471 14 O s
155 6.575962 6 C s 198 -6.505734 8 C s
317 -5.080550 12 N pz 43 -4.736468 2 N s
252 4.753402 10 C s 14 4.536702 1 O s
Vector 192 Occ=0.000000D+00 E= 1.282944D+00
MO Center= -7.8D-01, -7.3D-01, -5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.107947 14 O s 343 -12.521045 13 O s
317 10.198536 12 N pz 10 -9.752415 1 O s
315 9.523414 12 N px 159 9.240045 6 C s
14 8.792936 1 O s 368 -8.300198 14 O s
259 -8.008189 10 C pz 256 -7.847943 10 C s
Vector 193 Occ=0.000000D+00 E= 1.293955D+00
MO Center= -3.3D-02, 1.4D+00, -2.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 16.489336 10 C s 72 -12.851301 3 O s
68 9.188351 3 O s 45 8.525281 2 N py
103 -6.994340 4 C py 343 6.804159 13 O s
14 6.507639 1 O s 97 6.493163 4 C s
101 -6.255297 4 C s 223 -5.897484 9 O s
Vector 194 Occ=0.000000D+00 E= 1.297437D+00
MO Center= -1.5D-01, -8.8D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.549137 12 N s 343 -8.980097 13 O s
43 8.294247 2 N s 256 -7.367572 10 C s
159 7.174984 6 C s 252 -7.203391 10 C s
339 6.318135 13 O s 259 -5.499170 10 C pz
310 -5.365025 12 N s 281 5.283282 11 C s
Vector 195 Occ=0.000000D+00 E= 1.312831D+00
MO Center= 1.6D-01, -9.4D-02, 5.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 19.402683 11 C s 252 -15.397601 10 C s
97 -15.258753 4 C s 155 -12.249031 6 C s
72 -10.416761 3 O s 195 -10.116431 8 C px
126 9.324342 5 C s 223 8.793485 9 O s
314 7.958869 12 N s 343 -7.577103 13 O s
Vector 196 Occ=0.000000D+00 E= 1.324359D+00
MO Center= 1.3D-01, 5.7D-01, 2.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.019540 6 C s 155 -9.980642 6 C s
101 -8.605719 4 C s 314 8.045706 12 N s
43 7.726779 2 N s 72 -6.826595 3 O s
97 -6.625583 4 C s 194 6.164698 8 C s
281 -5.722236 11 C s 195 -5.198452 8 C px
Vector 197 Occ=0.000000D+00 E= 1.333813D+00
MO Center= -9.7D-02, -4.9D-01, 1.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.403989 8 C s 126 14.248432 5 C s
97 -12.560810 4 C s 130 -12.230892 5 C s
252 10.609373 10 C s 372 10.069887 14 O s
43 10.011530 2 N s 159 8.414248 6 C s
256 -8.289556 10 C s 343 -7.947374 13 O s
Vector 198 Occ=0.000000D+00 E= 1.339588D+00
MO Center= 4.2D-01, 5.6D-01, 4.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.048709 11 C s 126 -7.393068 5 C s
194 -7.405495 8 C s 198 5.447822 8 C s
223 5.130533 9 O s 372 4.848238 14 O s
43 4.377691 2 N s 130 -4.118354 5 C s
196 3.741108 8 C py 317 3.210486 12 N pz
Vector 199 Occ=0.000000D+00 E= 1.342196D+00
MO Center= 1.5D-01, 3.2D-01, 1.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.100973 13 O s 256 11.645528 10 C s
72 -9.805640 3 O s 101 -9.602559 4 C s
257 9.631762 10 C px 372 -9.525947 14 O s
103 -9.359418 4 C py 259 9.234221 10 C pz
315 -8.616882 12 N px 161 8.446334 6 C py
Vector 200 Occ=0.000000D+00 E= 1.367796D+00
MO Center= 2.4D-02, 2.1D-01, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -21.386488 11 C s 97 21.202882 4 C s
314 9.481746 12 N s 99 -9.300199 4 C py
283 -7.666894 11 C py 343 -6.362529 13 O s
155 -5.884493 6 C s 339 5.361837 13 O s
198 5.326880 8 C s 252 5.182209 10 C s
Vector 201 Occ=0.000000D+00 E= 1.377451D+00
MO Center= 1.3D-01, 3.7D-01, 9.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.212842 6 C s 97 -7.859317 4 C s
159 -7.047213 6 C s 101 6.864378 4 C s
100 -6.035423 4 C pz 127 -5.555438 5 C px
99 -4.638870 4 C py 129 -4.522056 5 C pz
98 -4.262009 4 C px 194 -4.149656 8 C s
Vector 202 Occ=0.000000D+00 E= 1.383238D+00
MO Center= 5.1D-01, -3.9D-01, 3.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.623766 6 C s 97 12.379958 4 C s
126 -10.756479 5 C s 196 -6.842222 8 C py
43 -5.233240 2 N s 72 4.864182 3 O s
128 4.327151 5 C py 157 -3.928831 6 C py
158 -3.517852 6 C pz 68 -3.392995 3 O s
Vector 203 Occ=0.000000D+00 E= 1.404320D+00
MO Center= 1.6D-01, 5.1D-01, 1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.942422 4 C s 159 9.625738 6 C s
281 -9.408699 11 C s 253 -6.442777 10 C px
157 -6.178484 6 C py 314 6.192334 12 N s
283 6.122617 11 C py 196 -5.815393 8 C py
256 -5.620851 10 C s 43 -5.508370 2 N s
Vector 204 Occ=0.000000D+00 E= 1.421574D+00
MO Center= 6.2D-01, 2.5D-01, 4.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.710213 6 C s 194 -11.531944 8 C s
281 8.535921 11 C s 196 -8.006676 8 C py
43 6.745842 2 N s 126 -6.729757 5 C s
198 6.170606 8 C s 223 -5.622328 9 O s
256 -5.107240 10 C s 157 -4.952103 6 C py
Vector 205 Occ=0.000000D+00 E= 1.449732D+00
MO Center= 3.2D-01, -7.4D-03, 3.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 24.324692 10 C s 281 -18.822197 11 C s
194 -12.934626 8 C s 97 10.903394 4 C s
126 -7.983564 5 C s 159 6.805119 6 C s
155 5.288821 6 C s 310 -4.635947 12 N s
132 4.267390 5 C py 248 -3.993645 10 C s
Vector 206 Occ=0.000000D+00 E= 1.464136D+00
MO Center= 1.7D-01, 5.5D-01, 1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.476242 4 C s 155 11.978931 6 C s
281 -9.651669 11 C s 126 -6.968346 5 C s
159 -6.808342 6 C s 252 6.462600 10 C s
101 5.820862 4 C s 314 -5.807626 12 N s
194 -4.845884 8 C s 310 4.304512 12 N s
Vector 207 Occ=0.000000D+00 E= 1.475755D+00
MO Center= -4.4D-01, 5.2D-01, -5.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.184003 6 C s 101 -8.264536 4 C s
97 7.552865 4 C s 39 -5.445337 2 N s
314 -5.358246 12 N s 103 -4.973524 4 C py
343 4.980478 13 O s 281 -4.511674 11 C s
155 -4.242930 6 C s 194 -4.187402 8 C s
Vector 208 Occ=0.000000D+00 E= 1.492716D+00
MO Center= 1.4D-01, 6.9D-01, 1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -18.266519 11 C s 97 16.822278 4 C s
252 14.551435 10 C s 155 14.231937 6 C s
126 -12.817015 5 C s 194 -11.059567 8 C s
43 -6.987734 2 N s 99 -6.281298 4 C py
195 5.675220 8 C px 223 -5.543095 9 O s
Vector 209 Occ=0.000000D+00 E= 1.498733D+00
MO Center= -1.0D-02, 7.0D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 6.431099 11 C py 99 5.861506 4 C py
97 -5.666183 4 C s 126 -5.106053 5 C s
252 4.713612 10 C s 161 4.341885 6 C py
253 -4.216260 10 C px 310 -3.978516 12 N s
132 -3.807335 5 C py 155 3.699726 6 C s
Vector 210 Occ=0.000000D+00 E= 1.511038D+00
MO Center= -5.4D-01, 5.1D-01, -6.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 14.636991 11 C s 252 -7.007019 10 C s
97 -6.723368 4 C s 99 3.211085 4 C py
43 2.851735 2 N s 39 2.746905 2 N s
198 2.707650 8 C s 100 2.666669 4 C pz
254 -2.565366 10 C py 130 -2.467545 5 C s
Vector 211 Occ=0.000000D+00 E= 1.527049D+00
MO Center= 4.9D-03, -1.3D-01, 1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.504239 5 C s 155 -7.693362 6 C s
97 -6.840487 4 C s 223 6.170933 9 O s
198 6.033533 8 C s 130 -4.073794 5 C s
195 -3.961042 8 C px 43 3.524611 2 N s
132 3.362722 5 C py 103 -3.156233 4 C py
Vector 212 Occ=0.000000D+00 E= 1.547109D+00
MO Center= -2.8D-01, -8.2D-01, 2.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.450598 4 C s 283 -9.017068 11 C py
159 -8.646663 6 C s 155 7.155286 6 C s
99 -6.295681 4 C py 198 -5.766755 8 C s
39 -5.352809 2 N s 100 -5.075463 4 C pz
194 -4.913345 8 C s 253 4.818508 10 C px
Vector 213 Occ=0.000000D+00 E= 1.579144D+00
MO Center= 5.0D-01, 7.2D-01, 6.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.631992 5 C s 198 6.435130 8 C s
314 -4.006361 12 N s 101 3.483345 4 C s
281 3.394018 11 C s 194 3.243444 8 C s
257 -2.954005 10 C px 132 2.921636 5 C py
390 -2.819743 15 H s 160 2.742720 6 C px
Vector 214 Occ=0.000000D+00 E= 1.597512D+00
MO Center= 4.8D-01, -1.4D-01, 4.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.477453 6 C s 194 -10.669933 8 C s
126 -9.371041 5 C s 196 -4.607213 8 C py
39 4.310457 2 N s 157 -4.117961 6 C py
254 3.931208 10 C py 281 -3.131155 11 C s
100 2.918304 4 C pz 101 -2.821661 4 C s
Vector 215 Occ=0.000000D+00 E= 1.620887D+00
MO Center= 1.3D-01, 8.2D-01, 4.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.642098 6 C s 281 -6.479765 11 C s
252 6.121837 10 C s 256 -3.894445 10 C s
101 -3.789473 4 C s 254 3.657673 10 C py
194 -3.534965 8 C s 223 -3.327192 9 O s
310 3.285271 12 N s 195 3.172871 8 C px
Vector 216 Occ=0.000000D+00 E= 1.668467D+00
MO Center= -5.2D-01, 7.1D-01, -6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.188103 2 N s 198 -3.447397 8 C s
194 3.132175 8 C s 159 2.787971 6 C s
130 2.559489 5 C s 254 -2.556204 10 C py
41 -2.442044 2 N py 310 -2.180745 12 N s
252 -2.149584 10 C s 100 2.112973 4 C pz
Vector 217 Occ=0.000000D+00 E= 1.678755D+00
MO Center= 1.1D+00, -4.2D-01, 7.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.353248 6 C s 200 -4.021820 8 C py
256 -3.765115 10 C s 257 -3.310667 10 C px
281 -3.277376 11 C s 253 3.144964 10 C px
314 -2.993726 12 N s 39 2.774902 2 N s
198 -2.752140 8 C s 170 -2.691553 6 C dxy
Vector 218 Occ=0.000000D+00 E= 1.697173D+00
MO Center= 3.2D-01, -7.2D-01, 2.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.399947 11 C s 310 -9.866532 12 N s
155 -8.809021 6 C s 126 8.655978 5 C s
39 -7.631292 2 N s 254 -7.433214 10 C py
194 7.369376 8 C s 312 -5.346570 12 N py
252 -4.041660 10 C s 100 -3.658393 4 C pz
Vector 219 Occ=0.000000D+00 E= 1.701955D+00
MO Center= 1.4D-01, 4.0D-01, -6.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -4.900532 11 C s 39 4.572532 2 N s
42 3.925938 2 N pz 155 3.829863 6 C s
99 -3.606855 4 C py 159 2.804550 6 C s
103 -2.653597 4 C py 101 -2.579964 4 C s
100 2.367641 4 C pz 131 -2.328014 5 C px
Vector 220 Occ=0.000000D+00 E= 1.729138D+00
MO Center= -1.3D-01, -8.2D-01, 1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.332902 11 C py 99 6.176754 4 C py
97 -5.345859 4 C s 281 4.520403 11 C s
196 -3.920238 8 C py 198 -3.557089 8 C s
253 -3.433904 10 C px 310 -3.380870 12 N s
223 -2.939981 9 O s 159 2.642891 6 C s
Vector 221 Occ=0.000000D+00 E= 1.756284D+00
MO Center= 2.8D-01, -2.9D-01, 1.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.472096 6 C s 101 -4.301675 4 C s
41 -3.456438 2 N py 100 3.343388 4 C pz
103 -3.253311 4 C py 194 -3.133830 8 C s
310 3.141204 12 N s 126 -2.631659 5 C s
252 2.559588 10 C s 131 -2.127179 5 C px
Vector 222 Occ=0.000000D+00 E= 1.790675D+00
MO Center= 1.1D-01, -1.4D+00, 5.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -3.865942 14 O s 311 -3.718429 12 N px
310 3.666773 12 N s 313 -3.675006 12 N pz
339 3.288404 13 O s 252 3.097054 10 C s
281 -2.794320 11 C s 39 2.713843 2 N s
43 -2.487664 2 N s 314 -2.414259 12 N s
Vector 223 Occ=0.000000D+00 E= 1.806991D+00
MO Center= -5.8D-01, 1.0D+00, -5.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.340092 2 N pz 10 4.214484 1 O s
281 -4.151489 11 C s 99 -4.086624 4 C py
126 -3.615682 5 C s 155 3.443709 6 C s
41 3.128326 2 N py 68 -2.982112 3 O s
43 2.719865 2 N s 252 2.476564 10 C s
Vector 224 Occ=0.000000D+00 E= 1.820855D+00
MO Center= -5.5D-01, 4.1D-01, -7.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.102154 2 N py 68 -3.885523 3 O s
252 3.854303 10 C s 43 -3.320158 2 N s
42 2.653829 2 N pz 10 2.524314 1 O s
101 2.321005 4 C s 14 2.065767 1 O s
100 -1.915302 4 C pz 159 -1.814954 6 C s
Vector 225 Occ=0.000000D+00 E= 1.838861D+00
MO Center= -2.2D-01, 1.0D+00, -2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.227643 12 N s 256 -5.629144 10 C s
126 -5.279536 5 C s 310 -4.932724 12 N s
97 -4.595741 4 C s 39 3.928478 2 N s
155 3.901202 6 C s 198 3.142626 8 C s
142 -2.909786 5 C dxz 100 2.770132 4 C pz
Vector 226 Occ=0.000000D+00 E= 1.846878D+00
MO Center= -2.3D-01, -3.7D-01, -7.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.946115 2 N s 43 -6.934431 2 N s
310 6.870308 12 N s 314 -6.622892 12 N s
159 -6.247930 6 C s 256 5.851083 10 C s
101 3.789179 4 C s 283 3.724146 11 C py
198 -3.305288 8 C s 97 -3.202616 4 C s
Vector 227 Occ=0.000000D+00 E= 1.877149D+00
MO Center= 1.1D-01, 2.1D-01, 4.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.800037 2 N s 310 -4.553009 12 N s
159 -3.585917 6 C s 43 -3.377680 2 N s
155 -3.294066 6 C s 101 2.879410 4 C s
172 -2.850065 6 C dyy 194 -2.789622 8 C s
339 2.723298 13 O s 142 2.605583 5 C dxz
Vector 228 Occ=0.000000D+00 E= 1.885838D+00
MO Center= -5.6D-01, 6.7D-02, -3.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.614382 12 N s 99 -6.469860 4 C py
283 -6.286270 11 C py 97 6.131446 4 C s
281 -5.481203 11 C s 314 -4.844457 12 N s
155 4.520173 6 C s 159 -4.067644 6 C s
256 3.789578 10 C s 39 2.569193 2 N s
Vector 229 Occ=0.000000D+00 E= 1.898146D+00
MO Center= 1.0D-01, -4.8D-01, 6.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -5.506961 11 C py 97 5.056923 4 C s
310 -4.090404 12 N s 252 -3.762875 10 C s
198 3.374196 8 C s 39 -3.166023 2 N s
99 -3.121692 4 C py 130 -2.711912 5 C s
253 2.267039 10 C px 372 2.215857 14 O s
Vector 230 Occ=0.000000D+00 E= 1.912176D+00
MO Center= 1.3D-01, 1.2D-02, -2.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.881502 2 N s 310 -6.036041 12 N s
256 -5.139544 10 C s 314 4.960870 12 N s
257 -3.642593 10 C px 161 -3.556974 6 C py
200 -3.219658 8 C py 43 -2.869324 2 N s
223 2.686290 9 O s 287 2.631665 11 C py
Vector 231 Occ=0.000000D+00 E= 1.939752D+00
MO Center= -1.9D-01, 8.3D-01, -2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.900705 2 N s 97 -4.758008 4 C s
314 -4.749491 12 N s 115 -3.629995 4 C dyz
252 3.532512 10 C s 389 3.213028 15 H s
310 3.119068 12 N s 144 -3.000177 5 C dyz
112 -2.967565 4 C dxy 159 -2.850185 6 C s
Vector 232 Occ=0.000000D+00 E= 1.958501D+00
MO Center= -4.7D-02, 1.5D-01, 2.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.808695 4 C s 283 -7.680479 11 C py
99 -5.757284 4 C py 281 -4.323748 11 C s
253 3.945733 10 C px 143 3.283813 5 C dyy
43 -3.175311 2 N s 155 3.000057 6 C s
389 -2.856099 15 H s 122 2.664531 5 C s
Vector 233 Occ=0.000000D+00 E= 2.075871D+00
MO Center= 4.8D-01, -1.3D+00, 6.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.575036 12 N s 198 -3.724574 8 C s
298 3.417598 11 C dyy 194 -2.707495 8 C s
253 2.615743 10 C px 130 2.490019 5 C s
248 -2.447843 10 C s 266 -2.390336 10 C dxx
151 -2.313150 6 C s 223 -2.317794 9 O s
Vector 234 Occ=0.000000D+00 E= 2.090312D+00
MO Center= 6.2D-01, 7.6D-02, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.634545 2 N s 122 3.647879 5 C s
298 3.551265 11 C dyy 143 3.309975 5 C dyy
151 -3.024372 6 C s 93 -2.955355 4 C s
169 -2.860513 6 C dxx 389 -2.637135 15 H s
212 2.429888 8 C dyz 176 2.386058 7 H s
Vector 235 Occ=0.000000D+00 E= 2.099167D+00
MO Center= -6.3D-01, 1.4D+00, -9.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -6.419091 10 C s 281 6.263593 11 C s
126 6.109869 5 C s 97 -4.818114 4 C s
194 4.402215 8 C s 155 -3.883125 6 C s
310 -3.584323 12 N s 176 -3.016178 7 H s
198 3.001001 8 C s 254 -2.917641 10 C py
Vector 236 Occ=0.000000D+00 E= 2.123009D+00
MO Center= 2.6D-03, -1.5D+00, 3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.733676 10 C s 281 -4.092921 11 C s
254 3.090830 10 C py 194 -3.053247 8 C s
126 -2.467693 5 C s 97 2.296111 4 C s
155 2.251986 6 C s 314 1.924879 12 N s
39 1.892104 2 N s 198 1.844138 8 C s
Vector 237 Occ=0.000000D+00 E= 2.216767D+00
MO Center= -3.6D-01, -1.5D-01, -1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.967050 10 C s 198 -7.057241 8 C s
257 5.109594 10 C px 143 4.835351 5 C dyy
389 -4.757869 15 H s 310 4.396477 12 N s
259 4.104320 10 C pz 130 3.398737 5 C s
176 3.395211 7 H s 287 -3.367764 11 C py
Vector 238 Occ=0.000000D+00 E= 2.243679D+00
MO Center= -9.2D-02, 2.0D-01, -1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 6.367411 7 H s 143 6.159975 5 C dyy
389 -5.437403 15 H s 171 -5.220088 6 C dxz
281 4.772311 11 C s 151 -4.727827 6 C s
122 4.449669 5 C s 169 -4.263338 6 C dxx
310 -4.216090 12 N s 174 -3.374128 6 C dzz
Vector 239 Occ=0.000000D+00 E= 2.287204D+00
MO Center= -4.0D-01, 1.8D-01, -3.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.908107 7 H s 389 -3.643166 15 H s
143 3.502746 5 C dyy 155 3.514970 6 C s
314 -3.494877 12 N s 171 -3.251458 6 C dxz
126 -3.046616 5 C s 169 -2.659469 6 C dxx
151 -2.487354 6 C s 194 -2.324718 8 C s
Vector 240 Occ=0.000000D+00 E= 2.315001D+00
MO Center= -4.6D-01, -1.3D-01, -2.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.907474 2 N s 143 -2.356112 5 C dyy
114 2.211629 4 C dyy 122 -2.199519 5 C s
93 2.143727 4 C s 298 -2.139529 11 C dyy
296 2.056658 11 C dxy 151 2.033055 6 C s
248 2.035563 10 C s 389 1.971883 15 H s
Vector 241 Occ=0.000000D+00 E= 2.381977D+00
MO Center= 1.7D-01, -8.3D-01, 2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 3.741768 11 C dyy 310 -3.720525 12 N s
195 -3.329620 8 C px 159 3.206032 6 C s
283 3.205755 11 C py 266 -3.021995 10 C dxx
99 2.993799 4 C py 97 -2.887991 4 C s
281 2.860781 11 C s 93 -2.475467 4 C s
Vector 242 Occ=0.000000D+00 E= 2.427073D+00
MO Center= 2.5D-01, -2.0D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.791374 6 C s 176 6.028150 7 H s
389 -5.381302 15 H s 170 -5.035374 6 C dxy
298 -4.935680 11 C dyy 126 -4.707012 5 C s
171 -4.668763 6 C dxz 209 -4.610015 8 C dxy
39 4.393493 2 N s 143 4.413684 5 C dyy
Vector 243 Occ=0.000000D+00 E= 2.496078D+00
MO Center= -3.2D-01, -1.2D+00, 1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 5.879940 12 N s 314 -5.640137 12 N s
368 -5.063993 14 O s 339 -4.843465 13 O s
68 -3.924782 3 O s 223 -3.542243 9 O s
39 2.877091 2 N s 194 2.467560 8 C s
252 2.377987 10 C s 312 -2.273663 12 N py
Vector 244 Occ=0.000000D+00 E= 2.509944D+00
MO Center= -4.9D-01, 1.2D+00, -8.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.115568 2 N s 68 -6.415466 3 O s
310 -4.767237 12 N s 10 -4.548505 1 O s
101 -3.744067 4 C s 97 -3.722629 4 C s
281 3.685069 11 C s 159 3.587870 6 C s
70 3.403397 3 O py 339 3.222473 13 O s
Vector 245 Occ=0.000000D+00 E= 2.520865D+00
MO Center= -5.5D-02, 1.0D+00, -3.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.314590 7 H s 39 3.044073 2 N s
143 2.817007 5 C dyy 252 -2.797337 10 C s
389 -2.751028 15 H s 126 2.722321 5 C s
113 -2.602492 4 C dxz 10 -2.540766 1 O s
170 -2.550111 6 C dxy 171 -2.509425 6 C dxz
Vector 246 Occ=0.000000D+00 E= 2.537246D+00
MO Center= 6.9D-01, -9.3D-01, 4.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.284297 6 C s 256 -5.253661 10 C s
368 -5.277853 14 O s 223 4.965286 9 O s
155 -4.614948 6 C s 209 4.139243 8 C dxy
257 -3.603394 10 C px 200 -3.300808 8 C py
170 3.123391 6 C dxy 389 3.037204 15 H s
Vector 247 Occ=0.000000D+00 E= 2.560169D+00
MO Center= 1.5D-01, -1.2D+00, 2.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.206591 13 O s 223 -6.034477 9 O s
10 5.302454 1 O s 281 -5.175537 11 C s
313 -4.801994 12 N pz 97 4.218608 4 C s
155 4.180950 6 C s 195 4.142297 8 C px
368 -4.126764 14 O s 252 3.860962 10 C s
Vector 248 Occ=0.000000D+00 E= 2.572285D+00
MO Center= -7.2D-01, 9.1D-01, -1.1D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.367203 1 O s 159 6.657311 6 C s
68 -5.963912 3 O s 41 5.786378 2 N py
101 -4.606512 4 C s 42 4.373099 2 N pz
339 -3.873392 13 O s 13 3.591314 1 O pz
99 -3.571294 4 C py 72 -3.218245 3 O s
Vector 249 Occ=0.000000D+00 E= 2.597801D+00
MO Center= 7.2D-01, -1.3D+00, 5.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.518183 9 O s 159 -6.722073 6 C s
256 3.831088 10 C s 368 -3.742517 14 O s
101 3.500293 4 C s 194 -3.486615 8 C s
190 -3.375837 8 C s 252 -3.185080 10 C s
200 3.168246 8 C py 225 2.904266 9 O py
Vector 250 Occ=0.000000D+00 E= 2.682081D+00
MO Center= -1.6D-01, -1.8D+00, 4.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.587400 12 N s 97 3.238639 4 C s
281 -3.159572 11 C s 343 -3.097056 13 O s
372 -2.707788 14 O s 256 -2.571391 10 C s
326 2.474843 12 N dxz 43 -2.362563 2 N s
368 2.329189 14 O s 99 -2.007189 4 C py
Vector 251 Occ=0.000000D+00 E= 2.690295D+00
MO Center= -7.9D-01, 2.0D+00, -1.3D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.877039 2 N s 57 3.489536 2 N dyz
14 -3.185527 1 O s 314 3.186827 12 N s
72 -2.645844 3 O s 68 2.031576 3 O s
115 -1.913523 4 C dyz 54 1.847457 2 N dxy
114 -1.806832 4 C dyy 97 -1.781253 4 C s
Vector 252 Occ=0.000000D+00 E= 2.747185D+00
MO Center= 5.9D-01, 3.0D-01, 7.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.799533 8 C s 130 -3.789247 5 C s
252 3.201364 10 C s 283 3.182898 11 C py
97 -2.850542 4 C s 39 2.358671 2 N s
310 -2.337551 12 N s 99 2.011911 4 C py
372 1.904403 14 O s 314 -1.813758 12 N s
Vector 253 Occ=0.000000D+00 E= 2.823778D+00
MO Center= 6.7D-01, 6.0D-01, 6.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.122140 2 N s 97 -2.596229 4 C s
223 2.079212 9 O s 159 -1.994517 6 C s
283 1.882439 11 C py 310 -1.871535 12 N s
314 -1.748996 12 N s 198 1.645973 8 C s
389 -1.641307 15 H s 101 1.557966 4 C s
Vector 254 Occ=0.000000D+00 E= 2.862852D+00
MO Center= 8.1D-01, 1.3D+00, 9.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.429955 7 H s 223 -4.033748 9 O s
155 3.841952 6 C s 97 -3.415363 4 C s
195 2.960075 8 C px 389 2.972665 15 H s
283 2.829639 11 C py 99 2.446898 4 C py
196 -2.370639 8 C py 159 2.336370 6 C s
Vector 255 Occ=0.000000D+00 E= 2.912069D+00
MO Center= 6.7D-01, 4.5D-01, 6.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.224006 5 C s 155 -5.573767 6 C s
128 -3.650042 5 C py 156 2.570624 6 C px
389 2.269897 15 H s 97 -2.224474 4 C s
252 -2.016003 10 C s 198 -1.924514 8 C s
158 1.882600 6 C pz 314 -1.856638 12 N s
Vector 256 Occ=0.000000D+00 E= 2.934195D+00
MO Center= -6.4D-02, 1.7D-01, 5.0D-07, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -5.043176 11 C s 155 5.002459 6 C s
126 -3.413747 5 C s 99 -2.438112 4 C py
176 2.377935 7 H s 389 -2.345969 15 H s
143 2.212840 5 C dyy 161 2.123867 6 C py
151 -2.086696 6 C s 223 -2.027773 9 O s
Vector 257 Occ=0.000000D+00 E= 2.947450D+00
MO Center= 4.7D-01, 2.6D-01, 4.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.152508 6 C s 314 2.936407 12 N s
126 -2.612351 5 C s 156 -1.726515 6 C px
223 -1.622506 9 O s 159 -1.606685 6 C s
158 -1.595530 6 C pz 176 1.553881 7 H s
101 1.467297 4 C s 195 1.371059 8 C px
Vector 258 Occ=0.000000D+00 E= 2.977170D+00
MO Center= 5.9D-01, 3.4D-01, 5.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.071245 6 C s 256 4.623282 10 C s
159 -4.401311 6 C s 126 -3.731341 5 C s
200 2.605181 8 C py 252 2.469347 10 C s
194 -2.433091 8 C s 287 -2.428470 11 C py
389 -2.421579 15 H s 314 -2.373024 12 N s
Vector 259 Occ=0.000000D+00 E= 3.048843D+00
MO Center= -1.8D-02, 1.6D-01, 2.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.819126 5 C s 155 -1.997376 6 C s
314 1.884581 12 N s 252 -1.638681 10 C s
343 -1.610505 13 O s 122 -1.548979 5 C s
97 -1.425797 4 C s 41 1.348412 2 N py
389 1.349743 15 H s 339 1.208620 13 O s
Vector 260 Occ=0.000000D+00 E= 3.079615D+00
MO Center= 4.3D-01, 5.3D-01, 4.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.840369 5 C s 155 -4.269425 6 C s
43 3.281904 2 N s 198 3.268762 8 C s
314 3.121525 12 N s 128 -2.456445 5 C py
10 2.402476 1 O s 97 -2.383148 4 C s
310 -2.047730 12 N s 122 -1.951352 5 C s
Vector 261 Occ=0.000000D+00 E= 3.098648D+00
MO Center= 4.0D-01, 5.0D-01, 3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.509590 10 C s 159 3.461890 6 C s
155 2.934455 6 C s 39 2.297016 2 N s
281 -2.167516 11 C s 101 -2.071715 4 C s
14 -1.792548 1 O s 10 1.589760 1 O s
200 -1.523469 8 C py 368 1.528975 14 O s
Vector 262 Occ=0.000000D+00 E= 3.133941D+00
MO Center= -1.3D-01, 2.1D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.560619 6 C s 101 3.394853 4 C s
43 -3.026342 2 N s 14 2.859680 1 O s
97 -2.833025 4 C s 372 2.539443 14 O s
10 -1.998489 1 O s 267 1.878713 10 C dxy
343 -1.763960 13 O s 155 1.704011 6 C s
Vector 263 Occ=0.000000D+00 E= 3.150254D+00
MO Center= 5.4D-01, -1.5D-01, 3.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.019770 9 O s 155 -6.226920 6 C s
198 6.218449 8 C s 126 4.702789 5 C s
372 3.987918 14 O s 130 -3.674126 5 C s
194 2.852071 8 C s 195 -2.791567 8 C px
101 2.772795 4 C s 156 2.744381 6 C px
Vector 264 Occ=0.000000D+00 E= 3.163343D+00
MO Center= 5.4D-01, -8.9D-01, 6.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.644165 12 N s 343 -6.182012 13 O s
339 5.795606 13 O s 223 4.939284 9 O s
198 4.023909 8 C s 126 3.479927 5 C s
281 2.903898 11 C s 256 -2.835186 10 C s
101 2.592840 4 C s 155 -2.576114 6 C s
Vector 265 Occ=0.000000D+00 E= 3.180996D+00
MO Center= -7.7D-02, 4.6D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.927572 6 C s 314 -3.665155 12 N s
126 -3.295967 5 C s 194 -2.716188 8 C s
283 -2.678289 11 C py 72 2.328426 3 O s
368 -2.254982 14 O s 372 2.077566 14 O s
99 -1.934779 4 C py 128 1.893063 5 C py
Vector 266 Occ=0.000000D+00 E= 3.209246D+00
MO Center= -2.0D-01, 6.4D-02, -2.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.839222 2 N s 72 -7.348164 3 O s
101 -6.551747 4 C s 314 -5.672089 12 N s
368 -5.312312 14 O s 103 -5.269100 4 C py
68 5.086985 3 O s 372 5.081380 14 O s
223 4.732227 9 O s 10 4.665860 1 O s
Vector 267 Occ=0.000000D+00 E= 3.232889D+00
MO Center= -4.8D-01, 9.7D-01, -9.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.450544 1 O s 10 -8.927438 1 O s
43 -6.811987 2 N s 72 -5.958829 3 O s
45 5.639797 2 N py 198 -4.822729 8 C s
46 4.176960 2 N pz 314 -3.535408 12 N s
343 3.360626 13 O s 285 2.896291 11 C s
Vector 268 Occ=0.000000D+00 E= 3.238520D+00
MO Center= 1.9D-01, 1.3D+00, -4.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.049100 3 O s 101 6.540848 4 C s
159 -6.427538 6 C s 68 -6.038932 3 O s
103 5.062232 4 C py 45 -4.588083 2 N py
43 -4.525595 2 N s 194 4.082869 8 C s
155 -3.844544 6 C s 131 3.574581 5 C px
Vector 269 Occ=0.000000D+00 E= 3.252688D+00
MO Center= -1.2D-01, -8.0D-01, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.080854 14 O s 343 -9.110005 13 O s
368 -7.134735 14 O s 339 6.116419 13 O s
317 5.860178 12 N pz 315 5.095792 12 N px
14 4.947377 1 O s 10 -4.421887 1 O s
159 3.902387 6 C s 198 3.447182 8 C s
Vector 270 Occ=0.000000D+00 E= 3.262260D+00
MO Center= 1.9D-01, -3.8D-02, 1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.641072 14 O s 72 6.901433 3 O s
223 -5.935462 9 O s 343 -5.924645 13 O s
68 -5.719585 3 O s 368 -5.696971 14 O s
14 -5.586764 1 O s 10 4.898028 1 O s
339 4.598973 13 O s 45 -4.039608 2 N py
Vector 271 Occ=0.000000D+00 E= 3.263659D+00
MO Center= -5.9D-02, -3.0D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.242763 12 N s 43 9.017262 2 N s
72 -7.900499 3 O s 343 -7.768800 13 O s
159 7.020056 6 C s 101 -6.315364 4 C s
339 6.141318 13 O s 68 5.388028 3 O s
368 3.919425 14 O s 256 -3.602495 10 C s
Vector 272 Occ=0.000000D+00 E= 3.292000D+00
MO Center= 6.3D-01, 6.0D-01, 5.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.161976 9 O s 252 -5.731821 10 C s
198 4.713564 8 C s 72 3.375489 3 O s
97 3.205878 4 C s 68 -2.648455 3 O s
195 -2.655905 8 C px 283 -2.427903 11 C py
43 -2.381620 2 N s 130 -2.392272 5 C s
Vector 273 Occ=0.000000D+00 E= 3.302054D+00
MO Center= -1.2D-02, -1.2D-03, 1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.337464 13 O s 72 -6.034783 3 O s
314 -5.372767 12 N s 198 -5.003505 8 C s
68 4.346302 3 O s 256 4.295608 10 C s
259 4.149110 10 C pz 372 -4.027195 14 O s
315 -3.914714 12 N px 317 -3.912092 12 N pz
Vector 274 Occ=0.000000D+00 E= 3.336120D+00
MO Center= 3.6D-01, 3.7D-01, 3.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.846563 9 O s 252 -4.455197 10 C s
126 3.477460 5 C s 159 -3.270329 6 C s
195 -3.076601 8 C px 10 -2.694278 1 O s
368 2.337911 14 O s 372 -2.343844 14 O s
43 -2.315928 2 N s 314 2.091719 12 N s
Vector 275 Occ=0.000000D+00 E= 3.345485D+00
MO Center= 3.1D-01, 7.2D-01, 4.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -3.903747 10 C s 194 3.606190 8 C s
198 -2.372880 8 C s 130 2.173012 5 C s
372 -2.125210 14 O s 126 1.818284 5 C s
281 -1.826833 11 C s 314 1.794353 12 N s
298 -1.780687 11 C dyy 368 1.756297 14 O s
Vector 276 Occ=0.000000D+00 E= 3.364325D+00
MO Center= 3.6D-01, 2.8D-01, 4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.408071 4 C s 43 -2.966185 2 N s
159 2.472820 6 C s 126 -2.434665 5 C s
14 2.389292 1 O s 314 2.042613 12 N s
176 1.962971 7 H s 93 -1.937767 4 C s
194 -1.902500 8 C s 45 1.582236 2 N py
Vector 277 Occ=0.000000D+00 E= 3.382405D+00
MO Center= 4.5D-01, 8.6D-01, 4.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.203322 6 C s 194 -6.173114 8 C s
281 -4.528705 11 C s 97 4.245195 4 C s
128 4.117591 5 C py 198 3.376824 8 C s
126 -3.330380 5 C s 99 -2.977700 4 C py
157 -2.820770 6 C py 256 -2.804540 10 C s
Vector 278 Occ=0.000000D+00 E= 3.407262D+00
MO Center= 5.5D-01, 6.3D-01, 6.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.128688 5 C s 159 -6.256250 6 C s
256 5.031782 10 C s 343 4.495762 13 O s
339 -3.349620 13 O s 259 3.092775 10 C pz
314 -3.090316 12 N s 194 2.948926 8 C s
257 2.941242 10 C px 97 -2.842139 4 C s
Vector 279 Occ=0.000000D+00 E= 3.452672D+00
MO Center= 9.8D-01, 3.6D-01, 8.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.970511 6 C s 126 5.688069 5 C s
194 4.660646 8 C s 97 -3.570030 4 C s
252 -3.418053 10 C s 281 2.512905 11 C s
156 2.362938 6 C px 128 -2.343697 5 C py
158 2.157650 6 C pz 310 2.102605 12 N s
Vector 280 Occ=0.000000D+00 E= 3.468892D+00
MO Center= 8.3D-01, -4.1D-02, 6.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -2.817602 13 O s 159 2.710084 6 C s
97 2.570547 4 C s 101 -2.114497 4 C s
343 1.859639 13 O s 157 -1.831048 6 C py
252 -1.723776 10 C s 212 -1.700535 8 C dyz
368 1.598357 14 O s 161 1.553687 6 C py
Vector 281 Occ=0.000000D+00 E= 3.488337D+00
MO Center= 2.9D-01, 1.3D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.816091 6 C s 97 2.689321 4 C s
252 -2.507468 10 C s 39 -2.042992 2 N s
68 1.973734 3 O s 281 1.697519 11 C s
122 1.678700 5 C s 126 -1.668756 5 C s
194 -1.615810 8 C s 266 -1.421187 10 C dxx
Vector 282 Occ=0.000000D+00 E= 3.516767D+00
MO Center= 4.9D-01, 1.9D-01, 4.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.736905 11 C s 310 -3.306003 12 N s
194 -2.723481 8 C s 254 -2.496999 10 C py
339 2.448228 13 O s 101 -2.425426 4 C s
159 2.363347 6 C s 223 -2.348826 9 O s
209 -2.111035 8 C dxy 190 1.828641 8 C s
Vector 283 Occ=0.000000D+00 E= 3.525318D+00
MO Center= 6.4D-01, 3.9D-01, 5.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.512855 6 C s 252 -5.369296 10 C s
101 -4.487715 4 C s 97 2.840311 4 C s
39 -2.542137 2 N s 194 -2.324405 8 C s
314 2.102631 12 N s 209 -2.035372 8 C dxy
170 -1.973191 6 C dxy 131 -1.851945 5 C px
Vector 284 Occ=0.000000D+00 E= 3.546039D+00
MO Center= 1.1D-01, 9.9D-01, 2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.073964 5 C s 252 -3.583753 10 C s
100 -3.419224 4 C pz 281 3.338488 11 C s
98 -2.991970 4 C px 97 -2.767015 4 C s
129 -2.047858 5 C pz 389 -1.983947 15 H s
282 1.910041 11 C px 283 -1.734424 11 C py
Vector 285 Occ=0.000000D+00 E= 3.561074D+00
MO Center= 7.0D-01, 1.3D-01, 5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.417346 11 C s 97 -4.682108 4 C s
194 3.883778 8 C s 195 -3.280085 8 C px
252 -3.266105 10 C s 253 -3.148163 10 C px
283 2.657017 11 C py 256 -2.598010 10 C s
254 -2.395576 10 C py 99 2.310891 4 C py
Vector 286 Occ=0.000000D+00 E= 3.575955D+00
MO Center= 3.6D-01, 3.0D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.421258 4 C s 126 -6.165604 5 C s
155 4.415123 6 C s 281 -4.332050 11 C s
128 3.583297 5 C py 194 -3.260951 8 C s
159 2.828311 6 C s 156 -2.599815 6 C px
256 -2.477203 10 C s 257 -2.454778 10 C px
Vector 287 Occ=0.000000D+00 E= 3.604666D+00
MO Center= 2.0D-01, 1.1D-01, 1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.078514 11 C s 97 -5.363794 4 C s
194 4.661818 8 C s 252 -3.270426 10 C s
99 3.022925 4 C py 155 -2.786704 6 C s
283 2.755516 11 C py 198 -2.463495 8 C s
257 2.156455 10 C px 159 -2.118366 6 C s
Vector 288 Occ=0.000000D+00 E= 3.633150D+00
MO Center= -6.1D-02, 5.6D-01, -2.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.874073 8 C s 252 -3.489569 10 C s
155 -2.812442 6 C s 314 2.731429 12 N s
253 -2.166581 10 C px 159 1.682576 6 C s
99 1.597584 4 C py 343 -1.579988 13 O s
256 -1.456771 10 C s 268 -1.374176 10 C dxz
Vector 289 Occ=0.000000D+00 E= 3.642597D+00
MO Center= 5.0D-01, 7.8D-01, 6.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.849370 6 C s 161 -2.708275 6 C py
281 2.583710 11 C s 198 -2.375988 8 C s
159 2.226525 6 C s 126 -2.059827 5 C s
130 2.045853 5 C s 128 1.969487 5 C py
158 -1.811729 6 C pz 200 -1.774265 8 C py
Vector 290 Occ=0.000000D+00 E= 3.664200D+00
MO Center= 2.0D-01, 8.7D-04, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.881576 4 C s 281 -4.612746 11 C s
198 -3.070961 8 C s 99 -2.852066 4 C py
194 2.343311 8 C s 196 2.250660 8 C py
130 2.223742 5 C s 159 -2.205241 6 C s
157 2.092262 6 C py 283 -1.934325 11 C py
Vector 291 Occ=0.000000D+00 E= 3.678646D+00
MO Center= 1.3D-01, 2.6D-01, 2.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.564174 10 C s 281 -6.047049 11 C s
194 -5.948117 8 C s 97 4.811845 4 C s
126 -3.290591 5 C s 155 3.198333 6 C s
254 2.386768 10 C py 172 -2.365618 6 C dyy
122 2.242197 5 C s 389 -2.203786 15 H s
Vector 292 Occ=0.000000D+00 E= 3.695900D+00
MO Center= 2.7D-01, 4.0D-01, 2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.735617 11 C s 176 -2.762332 7 H s
254 -2.711989 10 C py 314 -2.344134 12 N s
253 2.294281 10 C px 151 2.235366 6 C s
310 -2.166547 12 N s 122 -2.121407 5 C s
389 2.043086 15 H s 169 1.909081 6 C dxx
Vector 293 Occ=0.000000D+00 E= 3.731478D+00
MO Center= 4.3D-01, 3.5D-01, 4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.812197 4 C s 281 -4.659456 11 C s
252 3.945373 10 C s 283 -3.440362 11 C py
159 -3.420657 6 C s 126 -3.274242 5 C s
256 2.844973 10 C s 155 2.795135 6 C s
99 -2.611937 4 C py 267 2.562444 10 C dxy
Vector 294 Occ=0.000000D+00 E= 3.796434D+00
MO Center= -1.5D-01, 4.9D-01, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.995251 15 H s 256 3.711675 10 C s
159 -3.540741 6 C s 143 -3.326318 5 C dyy
161 3.188669 6 C py 200 3.068636 8 C py
257 3.006847 10 C px 115 -2.414982 4 C dyz
283 -2.325848 11 C py 126 2.235953 5 C s
Vector 295 Occ=0.000000D+00 E= 3.807286D+00
MO Center= 4.6D-01, 1.0D-01, 4.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.838567 4 C s 194 -4.410791 8 C s
283 -4.222459 11 C py 99 -3.575131 4 C py
155 3.147853 6 C s 267 2.830598 10 C dxy
281 -2.698569 11 C s 156 -2.442292 6 C px
253 2.430431 10 C px 211 2.280055 8 C dyy
Vector 296 Occ=0.000000D+00 E= 3.819103D+00
MO Center= -7.7D-02, 5.1D-01, 6.0D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.443240 11 C s 155 3.076936 6 C s
176 2.993797 7 H s 198 2.966207 8 C s
151 -2.901256 6 C s 252 -2.767395 10 C s
126 -2.493161 5 C s 130 -2.225654 5 C s
99 2.147312 4 C py 97 -2.017821 4 C s
Vector 297 Occ=0.000000D+00 E= 3.861364D+00
MO Center= 2.2D-01, 6.3D-01, 2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.088123 6 C s 114 -2.594233 4 C dyy
283 2.576472 11 C py 159 -2.553454 6 C s
101 2.434870 4 C s 95 2.051281 4 C py
277 2.056269 11 C s 209 2.026516 8 C dxy
298 1.967301 11 C dyy 72 1.900384 3 O s
Vector 298 Occ=0.000000D+00 E= 3.912712D+00
MO Center= -1.1D-01, 1.8D-01, -1.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.342470 10 C s 281 -8.990233 11 C s
97 7.515108 4 C s 194 -7.116503 8 C s
126 -6.537304 5 C s 155 6.104784 6 C s
159 3.936819 6 C s 254 3.774635 10 C py
101 -2.968409 4 C s 128 2.868385 5 C py
Vector 299 Occ=0.000000D+00 E= 3.925456D+00
MO Center= 3.9D-01, 3.6D-02, 5.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.118802 10 C s 126 -3.328818 5 C s
281 -3.169068 11 C s 194 -2.646229 8 C s
97 2.384182 4 C s 389 -2.382596 15 H s
143 2.304292 5 C dyy 254 1.967129 10 C py
314 1.846775 12 N s 198 1.786694 8 C s
Vector 300 Occ=0.000000D+00 E= 3.952538D+00
MO Center= 9.8D-01, 1.5D+00, 1.1D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.482040 8 C s 130 -2.818019 5 C s
101 2.193292 4 C s 126 1.939928 5 C s
159 -1.666660 6 C s 100 -1.540879 4 C pz
43 -1.479585 2 N s 257 -1.257899 10 C px
115 1.135656 4 C dyz 256 -1.138875 10 C s
Vector 301 Occ=0.000000D+00 E= 3.966517D+00
MO Center= 7.5D-01, 4.8D-01, 7.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.858237 6 C s 176 4.828378 7 H s
170 -4.729214 6 C dxy 281 -4.233817 11 C s
171 -3.677404 6 C dxz 126 -2.727362 5 C s
254 2.664682 10 C py 161 -2.410374 6 C py
209 -2.398941 8 C dxy 173 -2.298457 6 C dyz
Vector 302 Occ=0.000000D+00 E= 3.982685D+00
MO Center= 2.2D-01, 7.2D-01, 3.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.852618 5 C s 97 -6.838018 4 C s
155 -5.928289 6 C s 281 5.706831 11 C s
122 -5.196546 5 C s 143 -4.737174 5 C dyy
389 4.627954 15 H s 151 3.516793 6 C s
176 -3.410519 7 H s 252 -3.239272 10 C s
Vector 303 Occ=0.000000D+00 E= 4.005903D+00
MO Center= 9.1D-01, 1.8D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.633268 6 C s 155 3.430935 6 C s
126 -2.768987 5 C s 194 -2.727077 8 C s
281 -2.194379 11 C s 101 -2.127597 4 C s
252 2.006511 10 C s 97 1.681651 4 C s
170 1.683216 6 C dxy 209 1.646265 8 C dxy
Vector 304 Occ=0.000000D+00 E= 4.078242D+00
MO Center= 4.6D-01, 1.8D-01, 4.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.159314 4 C s 298 -4.019294 11 C dyy
97 -3.902613 4 C s 277 -3.498366 11 C s
151 3.122550 6 C s 281 3.133286 11 C s
114 2.840250 4 C dyy 172 2.676235 6 C dyy
198 2.625914 8 C s 122 -2.550852 5 C s
Vector 305 Occ=0.000000D+00 E= 4.129150D+00
MO Center= 8.3D-01, 4.0D-01, 7.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.026954 15 H s 252 -2.823017 10 C s
143 -2.667482 5 C dyy 209 2.464502 8 C dxy
171 2.435952 6 C dxz 176 -2.297932 7 H s
170 2.249025 6 C dxy 159 2.061360 6 C s
97 2.011753 4 C s 223 -1.824466 9 O s
Vector 306 Occ=0.000000D+00 E= 4.155562D+00
MO Center= 6.6D-01, 1.1D+00, 7.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.542045 4 C s 126 -3.447608 5 C s
256 3.189276 10 C s 252 -2.668655 10 C s
194 2.345076 8 C s 200 2.298982 8 C py
161 2.255001 6 C py 257 2.264742 10 C px
281 -2.098664 11 C s 93 -1.875202 4 C s
Vector 307 Occ=0.000000D+00 E= 4.217262D+00
MO Center= 1.0D+00, 1.6D+00, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.787997 6 C s 159 -5.878659 6 C s
126 -4.588325 5 C s 127 -4.563940 5 C px
157 4.546811 6 C py 198 -3.956709 8 C s
156 -3.683181 6 C px 99 -3.634990 4 C py
101 3.647495 4 C s 129 -3.301465 5 C pz
Vector 308 Occ=0.000000D+00 E= 4.253545D+00
MO Center= 1.0D+00, 5.8D-01, 9.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.240719 7 H s 159 3.720308 6 C s
171 -3.310439 6 C dxz 252 2.883320 10 C s
101 -2.770782 4 C s 155 -2.685006 6 C s
389 -2.637433 15 H s 281 -2.565286 11 C s
194 2.457378 8 C s 143 2.291593 5 C dyy
Vector 309 Occ=0.000000D+00 E= 4.310496D+00
MO Center= 1.4D-01, 5.5D-01, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 4.100510 11 C dyy 115 -3.431671 4 C dyz
209 3.028826 8 C dxy 170 2.886725 6 C dxy
281 2.826445 11 C s 151 -2.726712 6 C s
172 -2.674066 6 C dyy 198 2.649377 8 C s
277 2.661172 11 C s 266 -2.586087 10 C dxx
Vector 310 Occ=0.000000D+00 E= 4.401351D+00
MO Center= -5.4D-01, -1.0D+00, -5.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.255188 11 C py 99 2.857287 4 C py
198 -2.483666 8 C s 97 -2.168586 4 C s
253 -1.814898 10 C px 281 1.790173 11 C s
343 1.626787 13 O s 101 -1.556265 4 C s
317 -1.520831 12 N pz 372 -1.498721 14 O s
Vector 311 Occ=0.000000D+00 E= 4.438078D+00
MO Center= -7.9D-01, 7.6D-01, -8.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.852270 6 C s 101 -6.801628 4 C s
103 -3.414034 4 C py 131 -3.259600 5 C px
72 -2.708789 3 O s 104 -2.657910 4 C pz
45 2.464485 2 N py 133 -2.276060 5 C pz
130 -2.143667 5 C s 160 -1.989599 6 C px
Vector 312 Occ=0.000000D+00 E= 4.524430D+00
MO Center= -2.2D-02, 4.6D-01, 9.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.663770 11 C s 126 3.463756 5 C s
97 2.422201 4 C s 277 1.576939 11 C s
223 1.236031 9 O s 93 -1.223076 4 C s
249 1.162430 10 C px 176 -1.138805 7 H s
132 1.125908 5 C py 122 -1.040723 5 C s
Vector 313 Occ=0.000000D+00 E= 4.608847D+00
MO Center= -2.0D-01, -9.1D-01, 2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.944734 4 C s 198 2.694229 8 C s
389 -2.649811 15 H s 143 2.266689 5 C dyy
159 -2.014291 6 C s 97 1.962391 4 C s
176 1.959369 7 H s 103 1.811556 4 C py
252 -1.757078 10 C s 133 1.633132 5 C pz
Vector 314 Occ=0.000000D+00 E= 4.691423D+00
MO Center= -6.5D-01, 1.5D+00, -8.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.275608 2 N s 126 -2.021607 5 C s
252 1.829800 10 C s 101 1.784569 4 C s
122 1.712352 5 C s 114 -1.664182 4 C dyy
248 -1.615361 10 C s 93 -1.596138 4 C s
298 1.406408 11 C dyy 159 -1.383622 6 C s
Vector 315 Occ=0.000000D+00 E= 4.749269D+00
MO Center= 1.3D-01, -2.7D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.625185 15 H s 176 -3.134564 7 H s
143 -2.941379 5 C dyy 97 -2.551823 4 C s
171 2.313037 6 C dxz 310 -2.064603 12 N s
93 1.987989 4 C s 144 -1.685809 5 C dyz
159 -1.642832 6 C s 101 1.632115 4 C s
Vector 316 Occ=0.000000D+00 E= 4.805773D+00
MO Center= -5.0D-01, 1.3D+00, -6.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.088525 5 C s 159 2.076864 6 C s
256 -1.572903 10 C s 298 -1.194107 11 C dyy
48 1.076485 2 N dxy 257 -1.076145 10 C px
54 -1.019644 2 N dxy 99 -0.951357 4 C py
283 -0.950774 11 C py 132 0.940818 5 C py
Vector 317 Occ=0.000000D+00 E= 4.828377D+00
MO Center= 8.9D-01, 6.2D-01, 1.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.222961 6 C s 194 1.654378 8 C s
389 1.408496 15 H s 177 -1.347016 7 H s
160 1.325006 6 C px 130 1.254239 5 C s
126 1.233611 5 C s 200 -1.216018 8 C py
201 -1.196891 8 C pz 176 -1.165836 7 H s
Vector 318 Occ=0.000000D+00 E= 4.853649D+00
MO Center= -2.8D-01, -4.9D-01, -3.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.461014 10 C s 256 2.365726 10 C s
281 -2.049648 11 C s 200 1.658822 8 C py
257 1.645234 10 C px 159 -1.476859 6 C s
283 1.310040 11 C py 310 -1.243783 12 N s
143 -1.203379 5 C dyy 161 1.206205 6 C py
Vector 319 Occ=0.000000D+00 E= 4.863818D+00
MO Center= -7.5D-01, 1.1D+00, -9.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.124935 10 C s 281 -2.502375 11 C s
126 -2.118920 5 C s 310 -1.573513 12 N s
155 1.514269 6 C s 39 1.374820 2 N s
128 1.061090 5 C py 389 -1.032507 15 H s
97 1.016703 4 C s 277 0.982026 11 C s
Vector 320 Occ=0.000000D+00 E= 4.896843D+00
MO Center= -4.1D-01, -1.7D+00, 2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.980372 11 C s 97 -3.237308 4 C s
252 -2.932873 10 C s 155 -2.498732 6 C s
126 1.666578 5 C s 254 -1.531328 10 C py
223 1.408716 9 O s 198 1.292421 8 C s
196 1.213390 8 C py 209 1.187498 8 C dxy
Vector 321 Occ=0.000000D+00 E= 4.995073D+00
MO Center= -5.1D-01, 5.1D-01, -4.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.227262 3 O s 310 2.232276 12 N s
45 -1.655247 2 N py 14 -1.638063 1 O s
281 -1.400664 11 C s 298 1.360565 11 C dyy
95 1.331032 4 C py 277 1.132628 11 C s
97 1.126281 4 C s 101 -1.104053 4 C s
Vector 322 Occ=0.000000D+00 E= 5.001599D+00
MO Center= -1.4D-01, -1.8D+00, 4.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.075726 13 O s 372 -2.183813 14 O s
317 -2.009028 12 N pz 315 -1.927458 12 N px
310 -1.561885 12 N s 314 -1.425986 12 N s
256 1.381397 10 C s 259 1.364384 10 C pz
97 1.270805 4 C s 328 -1.166179 12 N dyz
Vector 323 Occ=0.000000D+00 E= 5.021995D+00
MO Center= -5.6D-01, 1.5D+00, -9.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.417916 8 C s 130 -1.508547 5 C s
14 -1.441509 1 O s 343 -1.438906 13 O s
97 -1.365591 4 C s 317 1.074496 12 N pz
372 1.014270 14 O s 257 -0.963623 10 C px
161 0.954248 6 C py 159 0.942183 6 C s
Vector 324 Occ=0.000000D+00 E= 5.042840D+00
MO Center= -1.0D+00, 1.9D+00, -1.7D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -1.463598 10 C s 198 1.362944 8 C s
281 1.285845 11 C s 155 -1.205128 6 C s
7 1.056556 1 O px 44 -1.051325 2 N px
130 -0.989098 5 C s 126 0.922194 5 C s
65 0.847293 3 O px 3 -0.841899 1 O px
Vector 325 Occ=0.000000D+00 E= 5.045215D+00
MO Center= -5.0D-01, -6.9D-01, -1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -4.995490 10 C s 198 4.631360 8 C s
257 -4.033516 10 C px 259 -3.468330 10 C pz
372 2.924381 14 O s 315 2.831626 12 N px
159 2.807188 6 C s 72 2.598801 3 O s
45 -2.549653 2 N py 14 -2.525885 1 O s
Vector 326 Occ=0.000000D+00 E= 5.056535D+00
MO Center= -6.1D-01, -6.5D-01, -2.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.358091 6 C s 198 -2.148302 8 C s
200 -2.099064 8 C py 281 -1.716559 11 C s
314 1.675346 12 N s 130 1.484408 5 C s
258 1.269721 10 C py 160 1.260508 6 C px
256 -1.265459 10 C s 14 1.212758 1 O s
Vector 327 Occ=0.000000D+00 E= 5.058258D+00
MO Center= -6.6D-01, -2.0D+00, -1.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.440372 6 C s 256 -2.417931 10 C s
257 -2.149574 10 C px 97 1.604722 4 C s
200 -1.502258 8 C py 14 1.467829 1 O s
281 -1.458203 11 C s 287 1.429101 11 C py
283 -1.325780 11 C py 45 1.283271 2 N py
Vector 328 Occ=0.000000D+00 E= 5.074138D+00
MO Center= -1.3D-01, -6.6D-01, 1.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.613682 8 C s 130 -2.379878 5 C s
314 -2.123380 12 N s 43 -1.976435 2 N s
281 -1.953944 11 C s 101 1.808532 4 C s
159 -1.656368 6 C s 97 1.565925 4 C s
194 -1.384985 8 C s 72 1.264280 3 O s
Vector 329 Occ=0.000000D+00 E= 5.090072D+00
MO Center= -5.0D-01, 1.1D+00, -8.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.134175 8 C s 101 3.359263 4 C s
256 -3.103748 10 C s 130 -3.085191 5 C s
257 -2.252521 10 C px 43 2.188063 2 N s
259 -2.131623 10 C pz 57 1.983850 2 N dyz
115 -1.877982 4 C dyz 102 1.780672 4 C px
Vector 330 Occ=0.000000D+00 E= 5.116204D+00
MO Center= 1.3D+00, -8.6D-01, 7.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.447270 6 C s 201 -1.937539 8 C pz
257 -1.739535 10 C px 200 -1.533828 8 C py
256 -1.510726 10 C s 161 -1.481647 6 C py
314 -1.415741 12 N s 198 -1.231118 8 C s
122 -1.190139 5 C s 222 1.166750 9 O pz
Vector 331 Occ=0.000000D+00 E= 5.152215D+00
MO Center= 8.5D-01, 1.2D+00, 9.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.577229 5 C dyy 151 -2.155023 6 C s
169 -1.974179 6 C dxx 171 -1.921169 6 C dxz
122 1.812059 5 C s 314 -1.814471 12 N s
152 1.600482 6 C px 256 1.587435 10 C s
259 1.555608 10 C pz 343 1.484298 13 O s
Vector 332 Occ=0.000000D+00 E= 5.196568D+00
MO Center= -2.8D-01, -1.4D+00, 1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.163354 12 N s 314 -5.705142 12 N s
281 -3.891158 11 C s 155 3.443455 6 C s
126 -3.228273 5 C s 39 3.078490 2 N s
194 -2.761566 8 C s 43 -2.738365 2 N s
343 2.441104 13 O s 248 -2.268906 10 C s
Vector 333 Occ=0.000000D+00 E= 5.239444D+00
MO Center= -4.9D-01, 1.3D+00, -7.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.466531 2 N s 281 -3.383711 11 C s
93 -3.311137 4 C s 126 -3.305101 5 C s
43 -3.243780 2 N s 114 -2.723591 4 C dyy
252 2.572715 10 C s 100 2.374226 4 C pz
159 2.362265 6 C s 279 2.176544 11 C py
Vector 334 Occ=0.000000D+00 E= 5.357462D+00
MO Center= 5.0D-01, -1.5D+00, 5.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 3.565460 10 C s 200 3.121154 8 C py
159 -2.786426 6 C s 161 2.760819 6 C py
257 2.752932 10 C px 155 2.547198 6 C s
201 1.863934 8 C pz 126 -1.814608 5 C s
196 -1.737783 8 C py 157 -1.690539 6 C py
Vector 335 Occ=0.000000D+00 E= 5.430911D+00
MO Center= -2.7D-01, -1.9D+00, 4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 2.445866 12 N dxz 198 1.804217 8 C s
312 -1.630063 12 N py 155 -1.512258 6 C s
327 -1.372972 12 N dyy 268 -1.290998 10 C dxz
57 -1.277641 2 N dyz 101 1.252556 4 C s
254 -1.209829 10 C py 194 1.136424 8 C s
Vector 336 Occ=0.000000D+00 E= 5.464498D+00
MO Center= -7.5D-02, 4.2D-02, -2.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.394765 2 N dyz 155 -2.277206 6 C s
126 2.139404 5 C s 196 2.042483 8 C py
267 2.035729 10 C dxy 328 1.675396 12 N dyz
277 1.584702 11 C s 270 1.569878 10 C dyz
100 -1.538875 4 C pz 253 1.519378 10 C px
Vector 337 Occ=0.000000D+00 E= 5.472687D+00
MO Center= -1.4D-01, 7.0D-02, -2.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.898348 11 C py 57 2.539292 2 N dyz
97 -2.494237 4 C s 253 -2.333528 10 C px
281 2.250401 11 C s 99 2.203367 4 C py
161 1.902083 6 C py 267 -1.869171 10 C dxy
279 1.790628 11 C py 256 1.744196 10 C s
Vector 338 Occ=0.000000D+00 E= 5.480604D+00
MO Center= -9.4D-01, 1.8D+00, -1.4D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.535338 4 C dyz 56 -2.087811 2 N dyy
58 1.930571 2 N dzz 113 1.545179 4 C dxz
55 1.430888 2 N dxz 116 1.396446 4 C dzz
281 -1.327350 11 C s 114 -1.263989 4 C dyy
8 -1.189003 1 O py 122 -1.183769 5 C s
Vector 339 Occ=0.000000D+00 E= 6.341583D+00
MO Center= -5.8D-01, -1.9D+00, 1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 2.294457 10 C s 310 2.275728 12 N s
198 -2.021986 8 C s 314 -1.901679 12 N s
306 -1.855368 12 N s 326 -1.520937 12 N dxz
329 -1.417637 12 N dzz 324 -1.388169 12 N dxx
257 1.311698 10 C px 259 1.202885 10 C pz
Vector 340 Occ=0.000000D+00 E= 6.349059D+00
MO Center= 8.5D-01, -1.0D-01, 1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 2.289446 8 C s 176 2.096220 7 H s
209 -2.014820 8 C dxy 171 -1.829405 6 C dxz
208 1.753217 8 C dxx 39 -1.643003 2 N s
191 1.524212 8 C px 220 1.504830 9 O px
101 -1.423070 4 C s 122 1.426769 5 C s
Vector 341 Occ=0.000000D+00 E= 6.382262D+00
MO Center= 3.6D-01, 7.8D-01, -3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.372975 8 C dxy 171 1.634800 6 C dxz
191 -1.612535 8 C px 176 -1.591694 7 H s
115 -1.499530 4 C dyz 66 1.425695 3 O py
56 1.400269 2 N dyy 298 1.355482 11 C dyy
314 1.333370 12 N s 57 1.283367 2 N dyz
Vector 342 Occ=0.000000D+00 E= 6.437992D+00
MO Center= -1.1D+00, 2.2D+00, -1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.951065 2 N py 99 -1.667732 4 C py
14 1.633623 1 O s 38 1.530335 2 N pz
41 1.506397 2 N py 9 1.374687 1 O pz
72 -1.319280 3 O s 68 -1.290920 3 O s
10 1.278622 1 O s 66 1.259409 3 O py
Vector 343 Occ=0.000000D+00 E= 6.440052D+00
MO Center= -3.9D-01, -2.7D+00, 6.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 2.034118 12 N pz 343 -1.773252 13 O s
307 1.670549 12 N px 313 1.485310 12 N pz
328 -1.465833 12 N dyz 372 1.443586 14 O s
338 1.387854 13 O pz 368 1.310109 14 O s
325 -1.283743 12 N dxy 339 -1.238992 13 O s
Vector 344 Occ=0.000000D+00 E= 6.726562D+00
MO Center= -1.1D+00, 2.3D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.455269 11 C s 19 -1.293480 1 O dxy
78 -0.837266 3 O dxz 159 0.798586 6 C s
252 -0.745422 10 C s 99 0.657722 4 C py
25 0.628414 1 O dxy 126 -0.627941 5 C s
101 -0.574154 4 C s 22 0.554440 1 O dyz
Vector 345 Occ=0.000000D+00 E= 6.740394D+00
MO Center= -3.6D-01, -2.8D+00, 7.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.121447 4 C s 155 1.059620 6 C s
283 -1.054547 11 C py 194 -1.042731 8 C s
256 0.795011 10 C s 351 -0.790741 13 O dyz
347 0.698962 13 O dxx 377 -0.684217 14 O dxy
252 -0.674912 10 C s 253 0.675009 10 C px
Vector 346 Occ=0.000000D+00 E= 6.755289D+00
MO Center= -9.9D-01, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.989469 3 O dxz 19 -0.894844 1 O dxy
281 -0.739074 11 C s 198 -0.735265 8 C s
39 0.730352 2 N s 99 -0.726621 4 C py
130 0.636376 5 C s 20 0.614961 1 O dxz
101 0.529421 4 C s 84 -0.514335 3 O dxz
Vector 347 Occ=0.000000D+00 E= 6.778703D+00
MO Center= -4.2D-01, -2.6D+00, 4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.914699 4 C s 281 -1.462817 11 C s
283 -1.311177 11 C py 103 1.045671 4 C py
101 0.938055 4 C s 99 -0.874063 4 C py
253 0.817152 10 C px 377 -0.790532 14 O dxy
198 0.650248 8 C s 200 -0.630785 8 C py
Vector 348 Occ=0.000000D+00 E= 6.799819D+00
MO Center= 2.0D+00, -1.3D+00, 1.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.069969 9 O dyz 232 -0.866144 9 O dxy
343 -0.764898 13 O s 281 0.683893 11 C s
236 0.679621 9 O dzz 252 -0.659435 10 C s
283 0.657986 11 C py 99 0.607474 4 C py
241 -0.586957 9 O dyz 97 -0.583966 4 C s
Vector 349 Occ=0.000000D+00 E= 6.820233D+00
MO Center= -9.2D-01, 1.9D+00, -1.4D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.631364 2 N s 101 -1.105133 4 C s
159 1.036739 6 C s 281 -0.997759 11 C s
99 -0.963717 4 C py 78 -0.944578 3 O dxz
314 -0.790977 12 N s 103 -0.758593 4 C py
72 -0.680219 3 O s 132 0.657236 5 C py
Vector 350 Occ=0.000000D+00 E= 6.828951D+00
MO Center= -6.3D-01, -1.6D+00, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.011877 12 N s 159 1.212707 6 C s
194 -1.211734 8 C s 256 -1.184155 10 C s
380 1.009558 14 O dyz 281 -0.876726 11 C s
348 -0.861835 13 O dxy 101 -0.846685 4 C s
254 0.800393 10 C py 343 -0.789154 13 O s
Vector 351 Occ=0.000000D+00 E= 6.837231D+00
MO Center= -7.4D-01, -1.6D+00, -6.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.255886 12 N pz 99 -1.020107 4 C py
343 -1.015446 13 O s 368 1.012525 14 O s
311 0.981654 12 N px 281 -0.962037 11 C s
339 -0.958734 13 O s 380 -0.949424 14 O dyz
97 0.930413 4 C s 348 -0.883289 13 O dxy
Vector 352 Occ=0.000000D+00 E= 6.840289D+00
MO Center= -7.6D-01, 5.1D-01, -9.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.396654 2 N py 68 -1.175976 3 O s
256 1.132081 10 C s 252 1.057856 10 C s
10 1.017683 1 O s 314 -0.857861 12 N s
348 0.842726 13 O dxy 42 0.829625 2 N pz
259 0.787787 10 C pz 99 -0.762697 4 C py
Vector 353 Occ=0.000000D+00 E= 6.861828D+00
MO Center= 2.2D+00, -1.2D+00, 1.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.513368 8 C dxy 314 -1.317869 12 N s
212 1.090507 8 C dyz 233 1.075835 9 O dxz
235 1.068339 9 O dyz 170 1.013925 6 C dxy
266 -1.012578 10 C dxx 298 0.979599 11 C dyy
248 -0.950397 10 C s 126 0.915734 5 C s
Vector 354 Occ=0.000000D+00 E= 6.933083D+00
MO Center= -1.0D+00, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.493606 11 C s 77 1.318520 3 O dxy
99 1.073485 4 C py 126 -0.977110 5 C s
83 -0.955288 3 O dxy 283 0.838335 11 C py
20 0.815811 1 O dxz 54 -0.638233 2 N dxy
26 -0.613642 1 O dxz 80 -0.606491 3 O dyz
Vector 355 Occ=0.000000D+00 E= 6.947944D+00
MO Center= -3.5D-01, -2.8D+00, 7.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.345921 11 C py 97 1.323688 4 C s
253 0.870484 10 C px 194 -0.859784 8 C s
348 0.833065 13 O dxy 252 -0.755131 10 C s
352 0.712875 13 O dzz 380 0.648963 14 O dyz
155 0.641718 6 C s 99 -0.628608 4 C py
Vector 356 Occ=0.000000D+00 E= 6.968651D+00
MO Center= -9.9D-01, 1.7D+00, -1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.486307 4 C s 126 -1.475283 5 C s
281 -1.292845 11 C s 77 1.052595 3 O dxy
252 0.854262 10 C s 159 0.791627 6 C s
83 -0.724826 3 O dxy 19 -0.682784 1 O dxy
20 -0.668131 1 O dxz 98 0.660267 4 C px
Vector 357 Occ=0.000000D+00 E= 6.987918D+00
MO Center= -7.3D-01, -2.2D+00, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.159928 11 C s 252 -2.738704 10 C s
155 -1.561792 6 C s 254 -1.490549 10 C py
126 1.457656 5 C s 97 -1.203019 4 C s
253 1.174813 10 C px 196 1.127803 8 C py
282 0.844172 11 C px 283 -0.841087 11 C py
Vector 358 Occ=0.000000D+00 E= 7.032356D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -1.091860 9 O dyz 233 1.027563 9 O dxz
241 0.810200 9 O dyz 239 -0.753756 9 O dxz
231 -0.746098 9 O dxx 254 -0.698070 10 C py
159 0.687514 6 C s 253 -0.686240 10 C px
281 0.663710 11 C s 212 0.557417 8 C dyz
Vector 359 Occ=0.000000D+00 E= 7.039450D+00
MO Center= -1.0D+00, 2.4D+00, -1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.242834 3 O dyz 155 -1.085782 6 C s
41 -1.007060 2 N py 22 -0.874395 1 O dyz
86 -0.864321 3 O dyz 10 -0.787945 1 O s
99 0.757443 4 C py 68 0.753590 3 O s
42 -0.730666 2 N pz 97 -0.669920 4 C s
Vector 360 Occ=0.000000D+00 E= 7.045856D+00
MO Center= -4.7D-01, -2.8D+00, 5.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.339034 11 C s 97 -1.107538 4 C s
349 -0.950655 13 O dxz 252 -0.930344 10 C s
313 0.866583 12 N pz 378 0.785578 14 O dxz
339 -0.737478 13 O s 368 0.728095 14 O s
99 0.713067 4 C py 377 -0.699944 14 O dxy
Vector 361 Occ=0.000000D+00 E= 7.178394D+00
MO Center= -6.1D-01, -1.9D+00, 2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.544511 12 N s 314 -1.481041 12 N s
281 1.458242 11 C s 312 -1.336842 12 N py
256 1.266334 10 C s 39 -1.070489 2 N s
254 -1.029661 10 C py 99 0.984991 4 C py
377 -0.971154 14 O dxy 383 0.941930 14 O dxy
Vector 362 Occ=0.000000D+00 E= 7.183009D+00
MO Center= -9.8D-01, 1.5D+00, -1.4D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.346454 4 C s 39 2.309470 2 N s
283 1.887221 11 C py 43 1.595072 2 N s
252 1.569325 10 C s 100 1.521806 4 C pz
42 1.252306 2 N pz 41 -1.187620 2 N py
80 -1.031801 3 O dyz 57 1.005219 2 N dyz
Vector 363 Occ=0.000000D+00 E= 7.275485D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.348129 6 C s 155 -2.010563 6 C s
211 -1.738624 8 C dyy 223 1.543852 9 O s
209 1.332754 8 C dxy 151 1.263446 6 C s
256 -1.237806 10 C s 200 -1.185160 8 C py
210 1.164096 8 C dxz 101 -1.137196 4 C s
Vector 364 Occ=0.000000D+00 E= 7.285472D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.994670 9 O s 252 -4.103754 10 C s
155 -3.049300 6 C s 195 -2.967204 8 C px
208 -2.635532 8 C dxx 194 2.370469 8 C s
126 2.244243 5 C s 224 -2.213163 9 O px
196 2.118892 8 C py 225 1.982104 9 O py
Vector 365 Occ=0.000000D+00 E= 7.382980D+00
MO Center= -9.6D-01, 2.4D+00, -1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.584558 3 O s 10 2.835349 1 O s
43 2.495899 2 N s 198 2.226333 8 C s
256 -2.176851 10 C s 70 -1.761230 3 O py
39 -1.615275 2 N s 281 -1.622084 11 C s
101 1.457552 4 C s 35 -1.414757 2 N s
Vector 366 Occ=0.000000D+00 E= 7.385440D+00
MO Center= -5.2D-01, -2.6D+00, 5.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.225123 14 O s 339 3.088219 13 O s
314 2.751937 12 N s 155 2.215054 6 C s
126 -1.887939 5 C s 312 1.872025 12 N py
198 -1.667549 8 C s 194 -1.523819 8 C s
310 -1.485063 12 N s 223 -1.365262 9 O s
Vector 367 Occ=0.000000D+00 E= 7.431259D+00
MO Center= -5.8D-01, -2.1D+00, 3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.931357 13 O s 368 -3.902265 14 O s
313 -2.669128 12 N pz 311 -2.439882 12 N px
68 1.666034 3 O s 10 -1.275242 1 O s
41 -1.198554 2 N py 342 -1.184535 13 O pz
369 -1.164764 14 O px 252 1.158030 10 C s
Vector 368 Occ=0.000000D+00 E= 7.450797D+00
MO Center= -1.0D+00, 1.6D+00, -1.6D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.099535 1 O s 68 -4.049214 3 O s
99 -3.518938 4 C py 41 3.455548 2 N py
281 -3.297684 11 C s 97 2.737439 4 C s
42 2.630344 2 N pz 283 -2.458034 11 C py
13 1.788777 1 O pz 155 1.757563 6 C s
Vector 369 Occ=0.000000D+00 E= 8.567475D+00
MO Center= -3.8D-01, 1.3D-01, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.407022 11 C s 97 3.379587 4 C s
281 3.379327 11 C s 93 3.334195 4 C s
248 2.834462 10 C s 43 -2.496868 2 N s
252 2.448250 10 C s 289 -2.302674 11 C dxx
294 -2.305184 11 C dzz 292 -2.228265 11 C dyy
Vector 370 Occ=0.000000D+00 E= 8.647492D+00
MO Center= 7.5D-01, 1.2D+00, 9.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.828214 5 C s 151 4.436806 6 C s
155 4.033609 6 C s 126 3.519315 5 C s
101 2.443026 4 C s 159 -2.451921 6 C s
137 -2.143301 5 C dyy 139 -2.137200 5 C dzz
168 -2.142343 6 C dzz 134 -2.126054 5 C dxx
Vector 371 Occ=0.000000D+00 E= 8.799853D+00
MO Center= -3.1D-02, 1.5D-01, 2.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.736388 4 C s 252 -5.688118 10 C s
248 -4.259689 10 C s 93 4.110863 4 C s
314 3.168703 12 N s 43 -2.431908 2 N s
260 2.181503 10 C dxx 265 2.183317 10 C dzz
263 2.171701 10 C dyy 105 -2.138532 4 C dxx
Vector 372 Occ=0.000000D+00 E= 8.850728D+00
MO Center= 1.4D+00, -3.2D-01, 8.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.595930 8 C s 190 5.725031 8 C s
198 -3.173308 8 C s 202 -2.948774 8 C dxx
205 -2.928768 8 C dyy 207 -2.917562 8 C dzz
159 -2.666858 6 C s 208 -2.639235 8 C dxx
211 -2.531987 8 C dyy 213 -2.535050 8 C dzz
Vector 373 Occ=0.000000D+00 E= 8.948775D+00
MO Center= 7.8D-01, 8.7D-01, 8.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.163827 6 C s 126 -6.414936 5 C s
159 -4.701345 6 C s 194 -3.638234 8 C s
151 3.534088 6 C s 122 -3.281149 5 C s
256 2.393146 10 C s 281 2.364339 11 C s
101 2.215366 4 C s 169 -2.179154 6 C dxx
Vector 374 Occ=0.000000D+00 E= 9.016280D+00
MO Center= -2.1D-01, 2.4D-01, -7.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.434711 11 C s 97 -8.347549 4 C s
252 -6.962981 10 C s 126 4.371779 5 C s
277 3.459537 11 C s 155 -3.347771 6 C s
43 2.882101 2 N s 93 -2.837824 4 C s
194 2.757211 8 C s 248 -2.767926 10 C s
Vector 375 Occ=0.000000D+00 E= 1.270644D+01
MO Center= -7.6D-01, 9.3D-01, -8.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.109574 2 N s 35 5.883938 2 N s
306 -3.557070 12 N s 310 -3.569586 12 N s
47 -2.783516 2 N dxx 50 -2.762497 2 N dyy
52 -2.773388 2 N dzz 198 2.284781 8 C s
53 -2.268382 2 N dxx 56 -2.265283 2 N dyy
Vector 376 Occ=0.000000D+00 E= 1.271737D+01
MO Center= -5.0D-01, -1.2D+00, -2.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.255002 12 N s 306 5.834536 12 N s
39 4.062708 2 N s 35 3.464056 2 N s
318 -2.769473 12 N dxx 321 -2.780572 12 N dyy
323 -2.770692 12 N dzz 256 2.507829 10 C s
324 -2.303567 12 N dxx 327 -2.301207 12 N dyy
Vector 377 Occ=0.000000D+00 E= 1.779272D+01
MO Center= 1.7D-01, -1.1D+00, 1.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.789326 12 N s 223 -4.442281 9 O s
219 -4.196536 9 O s 364 3.975068 14 O s
43 -3.700267 2 N s 368 3.543528 14 O s
339 3.297256 13 O s 335 3.275853 13 O s
343 -2.814904 13 O s 6 -2.790629 1 O s
Vector 378 Occ=0.000000D+00 E= 1.781397D+01
MO Center= 6.0D-01, -1.8D+00, 6.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.033306 12 N s 223 5.157188 9 O s
219 4.810448 9 O s 364 3.927803 14 O s
335 3.756758 13 O s 368 3.771933 14 O s
339 3.433511 13 O s 43 3.212725 2 N s
372 -3.195018 14 O s 343 -2.982039 13 O s
Vector 379 Occ=0.000000D+00 E= 1.783689D+01
MO Center= -1.5D-01, 1.2D+00, -9.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.157076 2 N s 101 -5.212444 4 C s
6 4.818530 1 O s 10 4.667300 1 O s
159 4.458303 6 C s 223 -4.286605 9 O s
64 4.087236 3 O s 219 -3.947683 9 O s
68 3.925515 3 O s 72 -3.867724 3 O s
Vector 380 Occ=0.000000D+00 E= 1.801240D+01
MO Center= -8.5D-01, 8.4D-01, -9.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.408751 3 O s 14 -5.304673 1 O s
68 -5.272514 3 O s 64 -4.628843 3 O s
10 4.541340 1 O s 343 4.143390 13 O s
6 3.990370 1 O s 159 -3.810581 6 C s
45 -3.768245 2 N py 372 -3.736490 14 O s
Vector 381 Occ=0.000000D+00 E= 1.803481D+01
MO Center= -6.4D-01, -1.1D+00, -6.8D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.798348 13 O s 372 -5.930014 14 O s
339 -5.336350 13 O s 72 -4.816517 3 O s
368 4.683964 14 O s 335 -4.548651 13 O s
14 4.258308 1 O s 364 4.048512 14 O s
198 -3.882468 8 C s 317 -3.872094 12 N pz
Vector 382 Occ=0.000000D+00 E= 3.490024D+01
MO Center= 7.1D-01, 6.5D-01, 7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.480365 4 C s 159 -4.488685 6 C s
155 4.277167 6 C s 151 3.666389 6 C s
314 -3.497552 12 N s 126 3.382287 5 C s
194 3.327803 8 C s 122 3.139481 5 C s
147 -2.703758 6 C s 43 -2.660416 2 N s
Vector 383 Occ=0.000000D+00 E= 3.563277D+01
MO Center= 3.3D-01, -3.6D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.309097 8 C s 277 -4.827574 11 C s
281 -4.800756 11 C s 252 -3.577214 10 C s
190 3.073206 8 C s 273 3.081301 11 C s
198 -3.002007 8 C s 186 -2.805861 8 C s
211 -2.343640 8 C dyy 130 2.180661 5 C s
Vector 384 Occ=0.000000D+00 E= 3.573612D+01
MO Center= 5.0D-01, 6.6D-01, 5.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -5.672009 8 C s 126 5.399311 5 C s
198 4.561995 8 C s 122 3.956988 5 C s
281 -3.496081 11 C s 118 -3.020413 5 C s
159 2.925817 6 C s 190 -2.919589 8 C s
277 -2.824237 11 C s 130 -2.794342 5 C s
Vector 385 Occ=0.000000D+00 E= 3.586275D+01
MO Center= 8.6D-01, 4.2D-01, 8.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.976415 6 C s 159 -5.328438 6 C s
126 -4.940044 5 C s 252 -4.706137 10 C s
151 3.702969 6 C s 194 -3.468929 8 C s
147 -3.350469 6 C s 248 -3.169136 10 C s
101 2.752636 4 C s 169 -2.673182 6 C dxx
Vector 386 Occ=0.000000D+00 E= 3.613166D+01
MO Center= -1.8D-01, 5.8D-01, -7.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.459935 4 C s 252 -5.110952 10 C s
93 4.826844 4 C s 89 -3.708328 4 C s
43 -3.255396 2 N s 248 -3.220230 10 C s
111 -2.571524 4 C dxx 116 -2.473589 4 C dzz
114 -2.380022 4 C dyy 244 2.345323 10 C s
Vector 387 Occ=0.000000D+00 E= 3.646652D+01
MO Center= 5.2D-03, 3.1D-01, 1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.272172 11 C s 97 -6.881618 4 C s
252 -6.509818 10 C s 126 4.478702 5 C s
248 -3.397951 10 C s 277 3.387641 11 C s
194 3.290183 8 C s 155 -3.116348 6 C s
122 3.100105 5 C s 93 -2.865009 4 C s
Vector 388 Occ=0.000000D+00 E= 5.107868D+01
MO Center= -6.8D-01, 2.2D-01, -5.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.200072 2 N s 310 -5.320543 12 N s
35 4.191897 2 N s 306 -3.590735 12 N s
31 -3.416798 2 N s 198 2.942502 8 C s
302 2.932238 12 N s 256 -2.661407 10 C s
53 -2.089446 2 N dxx 58 -2.066299 2 N dzz
Vector 389 Occ=0.000000D+00 E= 5.116550D+01
MO Center= -5.9D-01, -4.6D-01, -3.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.422664 12 N s 39 5.768504 2 N s
306 4.131131 12 N s 35 3.519558 2 N s
302 -3.422110 12 N s 31 -2.937504 2 N s
256 2.534633 10 C s 327 -2.181189 12 N dyy
324 -2.102015 12 N dxx 329 -2.053053 12 N dzz
Vector 390 Occ=0.000000D+00 E= 6.751002D+01
MO Center= -4.2D-01, -1.5D+00, -1.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.632398 12 N s 368 4.544494 14 O s
43 -3.761450 2 N s 339 3.621137 13 O s
372 -3.622892 14 O s 364 3.385894 14 O s
343 -3.259251 13 O s 223 -2.859987 9 O s
256 -2.842096 10 C s 360 -2.812782 14 O s
Vector 391 Occ=0.000000D+00 E= 6.754396D+01
MO Center= 1.3D+00, -1.4D+00, 7.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.566146 9 O s 314 5.285586 12 N s
219 4.084529 9 O s 43 3.603078 2 N s
215 -3.501140 9 O s 198 3.474558 8 C s
343 -2.903841 13 O s 339 2.836260 13 O s
368 2.463446 14 O s 155 -2.443594 6 C s
Vector 392 Occ=0.000000D+00 E= 6.771849D+01
MO Center= -3.9D-01, 1.1D+00, -1.1D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.162251 2 N s 101 -5.690223 4 C s
10 4.948353 1 O s 159 4.805061 6 C s
14 -4.132491 1 O s 72 -3.928570 3 O s
223 -3.836311 9 O s 68 3.789054 3 O s
6 3.460648 1 O s 103 -3.300253 4 C py
Vector 393 Occ=0.000000D+00 E= 6.834461D+01
MO Center= -7.6D-01, 5.0D-01, -7.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.009051 3 O s 14 -5.405439 1 O s
68 -5.345660 3 O s 343 5.221715 13 O s
159 -4.665801 6 C s 372 -4.593146 14 O s
10 4.191885 1 O s 45 -4.057536 2 N py
339 -4.048492 13 O s 368 3.499272 14 O s
Vector 394 Occ=0.000000D+00 E= 6.846108D+01
MO Center= -6.2D-01, -6.8D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.407187 13 O s 372 -6.272922 14 O s
72 -6.072813 3 O s 339 -5.387838 13 O s
14 5.202767 1 O s 68 4.465972 3 O s
368 4.480737 14 O s 198 -4.411191 8 C s
317 -4.235951 12 N pz 45 4.022874 2 N py
center of mass
--------------
x = -0.02204737 y = -0.03943964 z = -0.02839246
moments of inertia (a.u.)
------------------
3429.347986442838 288.521305562039 -633.855531525078
288.521305562039 1645.998847719897 826.042908949465
-633.855531525078 826.042908949465 3411.344523559758
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.555080 0.146957 0.146957 0.261165
1 0 1 0 1.227680 0.518920 0.518920 0.189839
1 0 0 1 0.816936 0.323809 0.323809 0.169319
2 2 0 0 -55.857822 -235.453715 -235.453715 415.049608
2 1 1 0 2.796393 70.378478 70.378478 -137.960563
2 1 0 1 -3.067111 -163.895198 -163.895198 324.723286
2 0 2 0 -63.180387 -689.394060 -689.394060 1315.607733
2 0 1 1 8.016312 205.856653 205.856653 -403.696995
2 0 0 2 -56.447202 -240.476334 -240.476334 424.505465
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.659590 2.999468 -4.419841 0.000095 -0.000414 0.000038
2 N -1.724395 4.005812 -2.587675 -0.000409 0.000473 -0.000353
3 O -1.375234 6.253252 -2.285008 0.000118 0.000070 0.000419
4 C -0.963630 2.348761 -0.529625 0.000830 -0.000499 0.000415
5 C 0.688076 3.284167 1.469582 0.000304 -0.000080 -0.000354
6 C 2.470813 1.716489 2.355139 -0.000860 0.000290 -0.000342
7 H 3.947394 2.360525 3.613813 0.000092 0.000026 0.000013
8 C 2.730633 -0.967057 1.514689 0.000985 -0.000624 0.000808
9 O 4.475295 -2.280963 2.081577 -0.000421 0.000248 -0.000212
10 C 0.346963 -1.963384 0.166492 -0.000447 0.000714 -0.000494
11 C -1.058790 -0.135874 -0.709897 -0.000281 -0.000140 -0.000100
12 N -0.651558 -4.449953 0.877686 -0.000358 -0.000744 0.000159
13 O 0.318894 -5.502507 2.656817 0.000546 0.000242 0.000288
14 O -2.379761 -5.223603 -0.410461 -0.000146 0.000332 -0.000362
15 H 0.624203 5.274515 1.942474 -0.000048 0.000107 0.000078
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 77.42 |
----------------------------------------
| WALL | 0.04 | 78.00 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -714.57266692 -3.8D-05 0.00052 0.00017 0.00459 0.00987 2060.1
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 1.21182 0.00011
2 Stretch 2 3 1.21417 0.00014
3 Stretch 2 4 1.45501 0.00005
4 Stretch 4 5 1.45884 -0.00027
5 Stretch 4 11 1.31923 -0.00012
6 Stretch 5 6 1.34081 -0.00045
7 Stretch 5 15 1.08309 0.00012
8 Stretch 6 7 1.08182 0.00008
9 Stretch 6 8 1.49443 0.00007
10 Stretch 8 9 1.19406 -0.00052
11 Stretch 8 10 1.54209 0.00025
12 Stretch 10 11 1.30526 -0.00034
13 Stretch 10 12 1.46706 0.00016
14 Stretch 12 13 1.20844 0.00035
15 Stretch 12 14 1.21187 0.00020
16 Bend 1 2 3 126.73614 0.00033
17 Bend 1 2 4 116.55165 -0.00015
18 Bend 2 4 5 120.27094 -0.00019
19 Bend 2 4 11 122.40857 -0.00005
20 Bend 3 2 4 116.70959 -0.00017
21 Bend 4 5 6 117.71474 0.00005
22 Bend 4 5 15 118.60791 -0.00002
23 Bend 4 11 10 133.70787 -0.00014
24 Bend 5 4 11 114.42376 0.00026
25 Bend 5 6 7 121.90120 -0.00003
26 Bend 5 6 8 123.27440 0.00008
27 Bend 6 5 15 122.87922 -0.00002
28 Bend 6 8 9 123.34550 0.00019
29 Bend 6 8 10 112.78741 -0.00027
30 Bend 7 6 8 114.59107 -0.00005
31 Bend 8 10 11 112.16300 0.00004
32 Bend 8 10 12 118.85408 -0.00016
33 Bend 9 8 10 123.33902 0.00008
34 Bend 10 12 13 117.40015 -0.00026
35 Bend 10 12 14 115.49977 -0.00015
36 Bend 11 10 12 123.39547 0.00010
37 Bend 13 12 14 127.10000 0.00042
38 Torsion 1 2 4 5 165.70950 0.00002
39 Torsion 1 2 4 11 6.05424 -0.00013
40 Torsion 2 4 5 6 -141.06310 -0.00009
41 Torsion 2 4 5 15 29.00574 -0.00002
42 Torsion 2 4 11 10 144.98377 0.00006
43 Torsion 3 2 4 5 -14.83924 0.00004
44 Torsion 3 2 4 11 -174.49450 -0.00011
45 Torsion 4 5 6 7 170.09457 0.00005
46 Torsion 4 5 6 8 -4.05288 0.00008
47 Torsion 4 11 10 8 -5.74923 0.00002
48 Torsion 4 11 10 12 147.46209 -0.00006
49 Torsion 5 4 11 10 -15.76114 -0.00000
50 Torsion 5 6 8 9 171.36687 -0.00004
51 Torsion 5 6 8 10 -16.72943 0.00005
52 Torsion 6 5 4 11 20.13085 -0.00000
53 Torsion 6 8 10 11 21.05000 -0.00010
54 Torsion 6 8 10 12 -133.50632 -0.00010
55 Torsion 7 6 5 15 0.48116 -0.00002
56 Torsion 7 6 8 9 -3.17017 -0.00001
57 Torsion 7 6 8 10 168.73353 0.00008
58 Torsion 8 6 5 15 -173.66629 0.00001
59 Torsion 8 10 12 13 6.53588 -0.00006
60 Torsion 8 10 12 14 -173.37122 -0.00003
61 Torsion 9 8 10 11 -167.04569 -0.00001
62 Torsion 9 8 10 12 38.39799 -0.00000
63 Torsion 11 4 5 15 -169.80030 0.00007
64 Torsion 11 10 12 13 -145.00278 -0.00002
65 Torsion 11 10 12 14 35.09012 0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 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 : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37731E-06
Largest S eigenvalue : 5.43271E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.38D-06 1.63D-06 5.43D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Time after variat. SCF: 2065.0
Time prior to 1st pass: 2065.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250246
Stack Space remaining (MW): 62.26 62256748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -714.5726593631 -1.46D+03 6.68D-05 9.74D-05 2095.5
d= 0,ls=0.0,diis 2 -714.5726699604 -1.06D-05 2.02D-05 4.22D-05 2125.6
d= 0,ls=0.0,diis 3 -714.5726677151 2.25D-06 1.40D-05 6.54D-05 2156.7
d= 0,ls=0.0,diis 4 -714.5726733663 -5.65D-06 4.29D-06 4.65D-06 2187.1
d= 0,ls=0.0,diis 5 -714.5726738573 -4.91D-07 1.17D-06 3.29D-07 2218.5
Total DFT energy = -714.572673857347
One electron energy = -2462.051851872543
Coulomb energy = 1086.663876976755
Exchange-Corr. energy = -89.072031237696
Nuclear repulsion energy = 749.887332276138
Numeric. integr. density = 92.000003878460
Total iterative time = 153.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.928421D+01
MO Center= -7.3D-01, 3.3D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552764 3 O s 60 0.464464 3 O s
72 -0.049743 3 O s 68 0.037800 3 O s
43 0.036567 2 N s 101 -0.034452 4 C s
159 0.030779 6 C s
Vector 2 Occ=2.000000D+00 E=-1.928246D+01
MO Center= -1.4D+00, 1.6D+00, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552756 1 O s 2 0.464503 1 O s
14 -0.041659 1 O s 10 0.036450 1 O s
43 0.032371 2 N s
Vector 3 Occ=2.000000D+00 E=-1.927781D+01
MO Center= 2.4D+00, -1.2D+00, 1.1D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552707 9 O s 215 0.464513 9 O s
223 0.037647 9 O s
Vector 4 Occ=2.000000D+00 E=-1.927772D+01
MO Center= 1.7D-01, -2.9D+00, 1.4D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552720 13 O s 331 0.464449 13 O s
343 -0.047870 13 O s 339 0.037377 13 O s
314 0.036223 12 N s
Vector 5 Occ=2.000000D+00 E=-1.927539D+01
MO Center= -1.3D+00, -2.8D+00, -2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552756 14 O s 360 0.464513 14 O s
372 -0.041713 14 O s 368 0.035712 14 O s
314 0.026725 12 N s
Vector 6 Occ=2.000000D+00 E=-1.467103D+01
MO Center= -9.1D-01, 2.1D+00, -1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559289 2 N s 31 0.459265 2 N s
39 0.043261 2 N s
Vector 7 Occ=2.000000D+00 E=-1.466707D+01
MO Center= -3.4D-01, -2.4D+00, 4.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.559292 12 N s 302 0.459266 12 N s
310 0.042853 12 N s
Vector 8 Occ=2.000000D+00 E=-1.039444D+01
MO Center= 1.4D+00, -5.1D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565139 8 C s 186 0.455170 8 C s
194 0.054992 8 C s 190 0.025060 8 C s
Vector 9 Occ=2.000000D+00 E=-1.035904D+01
MO Center= -5.1D-01, 1.2D+00, -2.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564814 4 C s 89 0.454443 4 C s
97 0.063231 4 C s 93 0.031154 4 C s
Vector 10 Occ=2.000000D+00 E=-1.035366D+01
MO Center= 1.8D-01, -1.0D+00, 8.7D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.564225 10 C s 244 0.454079 10 C s
252 0.053899 10 C s 272 0.031727 11 C s
248 0.030861 10 C s 273 0.025624 11 C s
Vector 11 Occ=2.000000D+00 E=-1.034333D+01
MO Center= -5.6D-01, -7.3D-02, -3.7D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.563800 11 C s 273 0.453848 11 C s
281 0.053344 11 C s 277 0.035685 11 C s
243 -0.031997 10 C s 159 -0.029447 6 C s
244 -0.025720 10 C s
Vector 12 Occ=2.000000D+00 E=-1.032195D+01
MO Center= 3.6D-01, 1.7D+00, 7.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564809 5 C s 118 0.454715 5 C s
126 0.046019 5 C s 122 0.031058 5 C s
198 0.026069 8 C s
Vector 13 Occ=2.000000D+00 E=-1.030759D+01
MO Center= 1.3D+00, 9.1D-01, 1.2D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564795 6 C s 147 0.454768 6 C s
155 0.048781 6 C s 159 -0.036811 6 C s
101 0.028939 4 C s 151 0.028456 6 C s
Vector 14 Occ=2.000000D+00 E=-1.317192D+00
MO Center= -9.8D-01, 2.3D+00, -1.6D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.400431 2 N s 6 0.262877 1 O s
64 0.263798 3 O s 10 0.145696 1 O s
68 0.145265 3 O s 31 -0.140810 2 N s
39 0.123897 2 N s 30 -0.093407 2 N s
2 -0.090199 1 O s 60 -0.090475 3 O s
Vector 15 Occ=2.000000D+00 E=-1.312420D+00
MO Center= -4.3D-01, -2.6D+00, 5.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.402136 12 N s 335 0.267932 13 O s
364 0.260136 14 O s 339 0.144123 13 O s
368 0.141823 14 O s 302 -0.140946 12 N s
310 0.122740 12 N s 301 -0.093505 12 N s
331 -0.091672 13 O s 360 -0.089112 14 O s
Vector 16 Occ=2.000000D+00 E=-1.156551D+00
MO Center= 2.0D+00, -1.0D+00, 9.8D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.472501 9 O s 223 0.298712 9 O s
190 0.222189 8 C s 215 -0.160780 9 O s
214 -0.104330 9 O s 186 -0.097457 8 C s
220 -0.089187 9 O px 194 0.088320 8 C s
191 0.077426 8 C px 364 -0.069369 14 O s
Vector 17 Occ=2.000000D+00 E=-1.139615D+00
MO Center= -1.0D+00, 2.3D+00, -1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.354098 1 O s 64 -0.355014 3 O s
68 -0.242114 3 O s 10 0.239729 1 O s
37 -0.172851 2 N py 2 -0.120126 1 O s
60 0.120543 3 O s 33 -0.118952 2 N py
38 -0.113264 2 N pz 66 0.086949 3 O py
Vector 18 Occ=2.000000D+00 E=-1.134153D+00
MO Center= -4.0D-01, -2.6D+00, 5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.351898 13 O s 364 -0.350555 14 O s
339 0.230415 13 O s 368 -0.227391 14 O s
309 0.162553 12 N pz 307 0.141305 12 N px
331 -0.119026 13 O s 360 0.118539 14 O s
305 0.112167 12 N pz 303 0.097539 12 N px
Vector 19 Occ=2.000000D+00 E=-9.837038D-01
MO Center= -3.4D-02, 4.7D-01, 3.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.276590 4 C s 277 0.263378 11 C s
248 0.206551 10 C s 122 0.190978 5 C s
151 0.125784 6 C s 89 -0.100125 4 C s
273 -0.096569 11 C s 190 0.090058 8 C s
223 -0.086001 9 O s 219 -0.082438 9 O s
Vector 20 Occ=2.000000D+00 E=-9.002637D-01
MO Center= -1.5D-01, -2.8D-01, 2.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.320288 10 C s 93 -0.208540 4 C s
122 -0.153089 5 C s 308 0.133532 12 N py
364 -0.117717 14 O s 244 -0.114945 10 C s
306 0.114066 12 N s 314 -0.114050 12 N s
335 -0.106704 13 O s 198 0.094067 8 C s
Vector 21 Occ=2.000000D+00 E=-8.631667D-01
MO Center= 4.0D-01, 1.1D+00, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.319101 6 C s 122 0.218862 5 C s
93 -0.166153 4 C s 277 -0.135975 11 C s
35 -0.126113 2 N s 190 0.119900 8 C s
147 -0.117170 6 C s 6 0.115292 1 O s
155 0.111298 6 C s 43 0.105648 2 N s
Vector 22 Occ=2.000000D+00 E=-7.883594D-01
MO Center= -2.9D-01, -3.3D-01, -3.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.256911 11 C s 306 -0.215409 12 N s
250 0.153920 10 C py 335 0.151933 13 O s
35 -0.150197 2 N s 308 -0.142690 12 N py
364 0.137107 14 O s 95 -0.134338 4 C py
339 0.132745 13 O s 314 0.129792 12 N s
Vector 23 Occ=2.000000D+00 E=-7.438436D-01
MO Center= 3.8D-01, 6.9D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.263525 8 C s 122 -0.229023 5 C s
35 0.192871 2 N s 219 -0.147123 9 O s
151 0.137125 6 C s 6 -0.133761 1 O s
223 -0.126214 9 O s 10 -0.114761 1 O s
64 -0.112568 3 O s 126 -0.112934 5 C s
Vector 24 Occ=2.000000D+00 E=-6.738271D-01
MO Center= 2.2D-01, 4.6D-02, 3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.195065 12 N s 248 -0.177817 10 C s
151 0.176828 6 C s 122 -0.170997 5 C s
364 -0.143883 14 O s 256 0.141803 10 C s
368 -0.136888 14 O s 95 -0.134887 4 C py
277 0.132073 11 C s 335 -0.123710 13 O s
Vector 25 Occ=2.000000D+00 E=-6.603134D-01
MO Center= 3.1D-01, 9.5D-02, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.238430 8 C s 277 -0.165656 11 C s
93 0.162596 4 C s 35 -0.154718 2 N s
249 0.145765 10 C px 279 0.135714 11 C py
223 -0.127677 9 O s 219 -0.124452 9 O s
151 -0.121233 6 C s 6 0.119376 1 O s
Vector 26 Occ=2.000000D+00 E=-6.255691D-01
MO Center= -7.1D-01, 1.3D+00, -9.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.217623 3 O s 64 0.201716 3 O s
6 0.192475 1 O s 10 0.189152 1 O s
35 -0.186388 2 N s 38 0.146432 2 N pz
66 0.136645 3 O py 8 -0.131844 1 O py
339 0.127328 13 O s 335 0.125934 13 O s
Vector 27 Occ=2.000000D+00 E=-6.122741D-01
MO Center= -5.3D-01, -1.2D+00, -4.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.202298 14 O s 364 0.196202 14 O s
339 0.147702 13 O s 306 -0.145011 12 N s
367 -0.141324 14 O pz 335 0.138747 13 O s
307 0.130655 12 N px 308 0.130885 12 N py
336 0.128020 13 O px 256 -0.121180 10 C s
Vector 28 Occ=2.000000D+00 E=-6.045599D-01
MO Center= -7.9D-01, 1.5D+00, -1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.274577 2 N px 32 0.173681 2 N px
40 0.168868 2 N px 7 0.151115 1 O px
65 0.149044 3 O px 198 0.145274 8 C s
38 -0.126103 2 N pz 287 0.113732 11 C py
11 0.108307 1 O px 69 0.107608 3 O px
Vector 29 Occ=2.000000D+00 E=-5.991906D-01
MO Center= -3.1D-01, -1.1D+00, 1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.389603 6 C s 101 -0.261758 4 C s
308 -0.193976 12 N py 252 0.164723 10 C s
256 -0.164184 10 C s 103 -0.143206 4 C py
307 0.135873 12 N px 309 -0.135409 12 N pz
338 -0.128703 13 O pz 36 -0.122934 2 N px
Vector 30 Occ=2.000000D+00 E=-5.839748D-01
MO Center= -2.2D-01, 1.9D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.215022 8 C s 309 -0.167580 12 N pz
68 -0.164209 3 O s 10 0.149849 1 O s
37 0.142472 2 N py 64 -0.139696 3 O s
66 -0.136075 3 O py 130 -0.133958 5 C s
6 0.129444 1 O s 339 0.128405 13 O s
Vector 31 Occ=2.000000D+00 E=-5.670357D-01
MO Center= -5.8D-01, -6.5D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.274820 6 C s 339 0.195343 13 O s
101 -0.189692 4 C s 368 -0.185659 14 O s
10 -0.166520 1 O s 335 0.166787 13 O s
364 -0.156405 14 O s 309 -0.149358 12 N pz
68 0.145802 3 O s 66 0.135863 3 O py
Vector 32 Occ=2.000000D+00 E=-5.535055D-01
MO Center= 3.6D-01, -1.1D-01, 3.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.138163 9 O py 124 0.128543 5 C py
307 0.124852 12 N px 159 -0.120129 6 C s
368 0.118842 14 O s 256 0.116250 10 C s
10 -0.107262 1 O s 152 0.107602 6 C px
123 -0.106580 5 C px 219 -0.104881 9 O s
Vector 33 Occ=2.000000D+00 E=-5.492748D-01
MO Center= 8.8D-01, 1.4D-01, 5.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.180256 9 O px 219 0.177680 9 O s
223 0.175799 9 O s 192 0.136489 8 C py
216 0.126379 9 O px 224 0.123211 9 O px
124 -0.121031 5 C py 101 -0.105244 4 C s
190 -0.102671 8 C s 389 -0.101555 15 H s
Vector 34 Occ=2.000000D+00 E=-5.098959D-01
MO Center= 1.4D+00, -1.5D-01, 9.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.190139 8 C px 223 -0.169373 9 O s
221 0.166277 9 O py 222 -0.154800 9 O pz
124 -0.128651 5 C py 187 0.124966 8 C px
219 -0.120682 9 O s 154 -0.119802 6 C pz
217 0.115138 9 O py 226 -0.114798 9 O pz
Vector 35 Occ=2.000000D+00 E=-4.906977D-01
MO Center= 1.5D+00, -3.8D-01, 7.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.205187 8 C pz 220 -0.190979 9 O px
222 0.173387 9 O pz 226 0.147069 9 O pz
152 -0.140076 6 C px 224 -0.136439 9 O px
189 0.131771 8 C pz 216 -0.130226 9 O px
197 0.122729 8 C pz 218 0.113663 9 O pz
Vector 36 Occ=2.000000D+00 E=-4.772873D-01
MO Center= 9.3D-01, 1.1D+00, 9.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.166334 7 H s 192 -0.144566 8 C py
389 -0.133359 15 H s 175 0.126760 7 H s
124 -0.124564 5 C py 154 0.119370 6 C pz
256 -0.118298 10 C s 93 0.113461 4 C s
220 -0.109971 9 O px 388 -0.106795 15 H s
Vector 37 Occ=2.000000D+00 E=-4.293698D-01
MO Center= 3.1D-01, 2.6D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.331715 8 C s 130 -0.215918 5 C s
101 0.189537 4 C s 222 0.185720 9 O pz
159 -0.168635 6 C s 94 0.166427 4 C px
226 0.156162 9 O pz 98 0.154310 4 C px
280 -0.139324 11 C pz 102 0.138375 4 C px
Vector 38 Occ=2.000000D+00 E=-3.770066D-01
MO Center= -4.9D-01, 1.3D+00, -6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.237110 3 O pz 71 0.218077 3 O pz
63 0.161697 3 O pz 9 0.143106 1 O pz
65 0.140967 3 O px 69 0.128540 3 O px
97 -0.125747 4 C s 336 0.116509 13 O px
280 0.114394 11 C pz 159 0.113781 6 C s
Vector 39 Occ=2.000000D+00 E=-3.736249D-01
MO Center= 1.0D-01, -1.6D+00, 3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.244729 14 O py 370 0.219820 14 O py
252 -0.212832 10 C s 256 -0.213026 10 C s
159 0.178715 6 C s 221 -0.175604 9 O py
362 0.167977 14 O py 225 -0.153877 9 O py
257 -0.150490 10 C px 281 0.146940 11 C s
Vector 40 Occ=2.000000D+00 E=-3.713477D-01
MO Center= -7.3D-01, 1.7D+00, -1.2D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.254659 1 O px 11 0.223212 1 O px
65 -0.223021 3 O px 69 -0.199144 3 O px
67 0.179072 3 O pz 3 0.171499 1 O px
71 0.160050 3 O pz 61 -0.149260 3 O px
63 0.120851 3 O pz 126 -0.096818 5 C s
Vector 41 Occ=2.000000D+00 E=-3.645168D-01
MO Center= -4.7D-01, -4.7D-01, -1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.161095 13 O px 367 0.157948 14 O pz
281 0.147931 11 C s 371 0.139725 14 O pz
340 0.138624 13 O px 8 0.129351 1 O py
9 -0.129681 1 O pz 159 0.125874 6 C s
13 -0.120522 1 O pz 365 -0.118249 14 O px
Vector 42 Occ=2.000000D+00 E=-3.618393D-01
MO Center= -7.2D-01, -7.2D-01, -4.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.316768 8 C s 130 -0.205121 5 C s
337 0.205206 13 O py 8 0.203444 1 O py
12 0.186951 1 O py 341 0.185089 13 O py
365 0.176785 14 O px 369 0.150608 14 O px
9 -0.146101 1 O pz 333 0.139995 13 O py
Vector 43 Occ=2.000000D+00 E=-3.528494D-01
MO Center= -5.1D-01, 3.6D-01, -5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.241131 3 O pz 71 0.221011 3 O pz
8 0.215163 1 O py 336 -0.197626 13 O px
12 0.186584 1 O py 340 -0.172053 13 O px
63 0.163745 3 O pz 4 0.146955 1 O py
337 -0.138228 13 O py 332 -0.134234 13 O px
Vector 44 Occ=2.000000D+00 E=-3.491024D-01
MO Center= 4.0D-01, -2.2D-01, 2.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.187787 9 O py 225 0.165934 9 O py
125 0.138785 5 C pz 8 0.130730 1 O py
154 0.129970 6 C pz 217 0.126572 9 O py
336 0.122107 13 O px 366 0.121363 14 O py
12 0.119147 1 O py 278 0.119728 11 C px
Vector 45 Occ=2.000000D+00 E=-3.407039D-01
MO Center= -4.2D-01, -1.6D+00, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.245261 14 O py 370 0.230942 14 O py
367 -0.195169 14 O pz 371 -0.170727 14 O pz
362 0.165343 14 O py 256 -0.161419 10 C s
257 -0.158671 10 C px 341 -0.133642 13 O py
363 -0.132973 14 O pz 337 -0.128302 13 O py
Vector 46 Occ=2.000000D+00 E=-3.109731D-01
MO Center= 4.7D-01, -6.6D-02, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.189279 9 O pz 226 0.168372 9 O pz
94 -0.154418 4 C px 278 -0.149738 11 C px
249 0.134637 10 C px 218 0.127880 9 O pz
98 -0.124375 4 C px 282 -0.119260 11 C px
96 0.116916 4 C pz 100 0.111657 4 C pz
Vector 47 Occ=0.000000D+00 E=-1.931886D-01
MO Center= 8.0D-02, 2.7D-02, 1.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.265039 6 C s 314 -0.236360 12 N s
101 -0.197788 4 C s 278 -0.197015 11 C px
281 0.192230 11 C s 282 -0.189291 11 C px
198 -0.162027 8 C s 280 -0.150354 11 C pz
284 -0.136940 11 C pz 104 -0.135277 4 C pz
Vector 48 Occ=0.000000D+00 E=-1.176335D-01
MO Center= -6.3D-01, 5.7D-01, -7.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.365021 6 C s 40 -0.266987 2 N px
257 -0.245980 10 C px 36 -0.243300 2 N px
256 -0.244433 10 C s 69 0.198665 3 O px
11 0.197664 1 O px 284 -0.191841 11 C pz
198 0.190202 8 C s 65 0.178110 3 O px
Vector 49 Occ=0.000000D+00 E=-1.126220D-01
MO Center= 1.9D-01, -5.4D-01, 3.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.500865 8 C s 256 -0.388206 10 C s
159 0.349479 6 C s 130 -0.303634 5 C s
257 -0.225998 10 C px 131 -0.203675 5 C px
259 -0.200248 10 C pz 197 -0.196100 8 C pz
252 -0.189589 10 C s 129 0.173514 5 C pz
Vector 50 Occ=0.000000D+00 E=-4.506465D-02
MO Center= 7.3D-02, -5.3D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.292387 5 C px 255 -0.278668 10 C pz
259 -0.275424 10 C pz 43 0.244432 2 N s
133 -0.225860 5 C pz 162 0.225044 6 C pz
104 0.222609 4 C pz 127 0.221050 5 C px
311 -0.215850 12 N px 158 0.211672 6 C pz
Vector 51 Occ=0.000000D+00 E=-3.540952D-02
MO Center= 4.0D-01, 6.2D-01, 2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.382750 8 C s 101 1.039254 4 C s
159 -0.958623 6 C s 130 -0.894746 5 C s
102 0.714636 4 C px 259 -0.690592 10 C pz
256 -0.646521 10 C s 314 0.623000 12 N s
257 -0.467174 10 C px 178 0.458314 7 H s
Vector 52 Occ=0.000000D+00 E=-1.054256D-02
MO Center= 1.1D+00, 2.3D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.359295 15 H s 178 1.973232 7 H s
132 -1.759225 5 C py 43 -1.430799 2 N s
160 -1.053156 6 C px 104 -1.005791 4 C pz
103 0.952041 4 C py 162 -0.946791 6 C pz
102 -0.814743 4 C px 130 -0.659756 5 C s
Vector 53 Occ=0.000000D+00 E= 1.507186D-02
MO Center= 5.9D-01, 8.0D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.648283 2 N s 101 -2.544019 4 C s
103 -2.540164 4 C py 178 2.172820 7 H s
314 2.110006 12 N s 130 -1.874908 5 C s
104 1.350637 4 C pz 285 -1.252684 11 C s
72 -1.174641 3 O s 256 -1.110848 10 C s
Vector 54 Occ=0.000000D+00 E= 1.719846D-02
MO Center= 9.4D-01, 8.7D-01, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.479352 6 C s 101 -3.771724 4 C s
391 -3.075446 15 H s 178 2.873719 7 H s
132 2.842131 5 C py 103 -2.722808 4 C py
314 -2.152715 12 N s 160 -2.073998 6 C px
162 -1.930920 6 C pz 258 -1.805025 10 C py
Vector 55 Occ=0.000000D+00 E= 2.656324D-02
MO Center= 6.1D-01, 1.1D+00, 1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -3.479170 15 H s 178 3.384229 7 H s
159 2.868295 6 C s 132 2.593097 5 C py
256 -2.510062 10 C s 198 2.382242 8 C s
257 -2.320684 10 C px 160 -2.153739 6 C px
43 -1.627254 2 N s 161 -1.487805 6 C py
Vector 56 Occ=0.000000D+00 E= 3.841590D-02
MO Center= 3.5D-01, 8.5D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.507062 5 C pz 161 -1.326637 6 C py
199 -1.277446 8 C px 101 1.230565 4 C s
256 -1.188276 10 C s 198 1.150902 8 C s
257 -1.102636 10 C px 14 0.925167 1 O s
72 0.803204 3 O s 372 -0.784486 14 O s
Vector 57 Occ=0.000000D+00 E= 5.403256D-02
MO Center= 3.8D-02, -2.7D-01, 1.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.120097 8 C s 130 -9.011334 5 C s
258 -4.750028 10 C py 256 -3.502201 10 C s
103 -3.448547 4 C py 104 3.353938 4 C pz
287 3.337631 11 C py 43 3.260574 2 N s
161 2.979263 6 C py 102 2.745600 4 C px
Vector 58 Occ=0.000000D+00 E= 5.513330D-02
MO Center= -6.2D-01, 2.6D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.232730 6 C s 178 -2.407051 7 H s
43 -2.092250 2 N s 101 -2.020879 4 C s
14 1.991741 1 O s 391 1.978149 15 H s
161 1.715779 6 C py 314 -1.589766 12 N s
131 -1.580470 5 C px 199 1.543574 8 C px
Vector 59 Occ=0.000000D+00 E= 6.512989D-02
MO Center= 1.5D+00, 3.5D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.691959 4 C s 159 -10.230284 6 C s
198 7.738716 8 C s 133 4.090931 5 C pz
104 3.906694 4 C pz 131 3.902332 5 C px
199 -3.659761 8 C px 102 3.533411 4 C px
314 -3.198398 12 N s 130 -3.119185 5 C s
Vector 60 Occ=0.000000D+00 E= 7.126132D-02
MO Center= 3.6D-01, 4.2D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.379851 8 C s 256 -7.269581 10 C s
130 -6.857281 5 C s 259 -4.982503 10 C pz
257 -4.392815 10 C px 287 3.791596 11 C py
101 3.409070 4 C s 199 -2.764006 8 C px
285 -2.587231 11 C s 102 2.464696 4 C px
Vector 61 Occ=0.000000D+00 E= 7.931663D-02
MO Center= 4.5D-01, 6.4D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.724002 6 C s 43 -3.349586 2 N s
256 -2.781925 10 C s 161 -2.316804 6 C py
201 -2.309058 8 C pz 102 -2.169927 4 C px
200 -2.123751 8 C py 257 -2.071031 10 C px
72 1.849819 3 O s 14 1.815253 1 O s
Vector 62 Occ=0.000000D+00 E= 9.883308D-02
MO Center= 2.3D-01, 1.1D+00, 6.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.168805 6 C s 132 6.418260 5 C py
391 -5.993296 15 H s 257 -4.496687 10 C px
314 -4.385779 12 N s 287 3.668468 11 C py
201 -3.184270 8 C pz 160 3.036384 6 C px
286 2.913971 11 C px 199 -2.878410 8 C px
Vector 63 Occ=0.000000D+00 E= 1.002239D-01
MO Center= 9.5D-01, 9.8D-01, 6.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.489582 6 C s 256 -8.137652 10 C s
200 -6.336722 8 C py 257 -6.030823 10 C px
178 5.271850 7 H s 259 -4.255400 10 C pz
104 -4.194936 4 C pz 43 -3.987005 2 N s
162 -3.831841 6 C pz 287 3.663344 11 C py
Vector 64 Occ=0.000000D+00 E= 1.030460D-01
MO Center= 9.7D-01, 6.4D-01, 6.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.696987 4 C s 198 3.307672 8 C s
178 -3.144458 7 H s 133 3.059773 5 C pz
131 2.895929 5 C px 200 -2.857288 8 C py
391 -2.274680 15 H s 287 2.098636 11 C py
227 -1.899330 9 O s 160 1.557269 6 C px
Vector 65 Occ=0.000000D+00 E= 1.126133D-01
MO Center= -8.8D-02, -4.1D-01, 9.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.479692 6 C s 101 -8.242898 4 C s
198 -6.887829 8 C s 103 -5.044176 4 C py
43 4.428453 2 N s 102 -3.838652 4 C px
130 3.759379 5 C s 200 -3.537505 8 C py
372 3.217605 14 O s 133 -3.126509 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.191629D-01
MO Center= 5.7D-01, 6.0D-01, 7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -11.399164 10 C s 198 11.142672 8 C s
259 -8.674027 10 C pz 314 7.638740 12 N s
257 -7.001660 10 C px 133 5.698344 5 C pz
101 5.363426 4 C s 200 -5.265401 8 C py
287 5.214380 11 C py 199 -5.109501 8 C px
Vector 67 Occ=0.000000D+00 E= 1.222347D-01
MO Center= 3.3D-01, 3.8D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -3.877313 10 C px 178 3.591879 7 H s
256 -3.563806 10 C s 259 -3.293908 10 C pz
132 3.242764 5 C py 161 -2.996239 6 C py
200 -2.939143 8 C py 314 2.855531 12 N s
288 2.772198 11 C pz 343 -2.564736 13 O s
Vector 68 Occ=0.000000D+00 E= 1.248046D-01
MO Center= 5.1D-02, 3.9D-01, 1.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.514291 4 C s 198 8.431303 8 C s
256 -7.425314 10 C s 259 -6.863461 10 C pz
102 5.191021 4 C px 103 5.162672 4 C py
131 5.038620 5 C px 159 -4.480626 6 C s
200 -4.325255 8 C py 286 -4.077746 11 C px
Vector 69 Occ=0.000000D+00 E= 1.301932D-01
MO Center= 4.0D-01, 4.0D-01, 6.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -18.209637 8 C s 159 17.263376 6 C s
101 -14.869601 4 C s 130 12.900138 5 C s
103 -8.745752 4 C py 43 8.565253 2 N s
314 -7.222941 12 N s 258 -5.259100 10 C py
133 -4.644203 5 C pz 131 -4.270216 5 C px
Vector 70 Occ=0.000000D+00 E= 1.334125D-01
MO Center= 8.4D-01, 1.7D+00, 1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.324140 6 C s 132 11.916954 5 C py
101 -9.827194 4 C s 391 -9.270058 15 H s
160 -8.782177 6 C px 178 8.120038 7 H s
198 6.087106 8 C s 256 -5.636108 10 C s
102 -5.552962 4 C px 257 -5.313495 10 C px
Vector 71 Occ=0.000000D+00 E= 1.349184D-01
MO Center= 2.4D-01, 7.7D-03, 6.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 6.038629 6 C py 198 4.630107 8 C s
130 -4.562600 5 C s 43 4.123655 2 N s
201 3.536104 8 C pz 199 3.415554 8 C px
160 -3.227748 6 C px 286 3.103511 11 C px
72 -2.859826 3 O s 101 -2.652456 4 C s
Vector 72 Occ=0.000000D+00 E= 1.453317D-01
MO Center= 1.4D-01, 2.7D-01, 6.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.770258 6 C s 256 -15.706224 10 C s
101 -14.526482 4 C s 198 8.551501 8 C s
314 7.300039 12 N s 257 -6.993377 10 C px
200 -6.743394 8 C py 130 -6.200196 5 C s
131 -5.458656 5 C px 259 -5.113306 10 C pz
Vector 73 Occ=0.000000D+00 E= 1.545394D-01
MO Center= 2.4D-01, 8.4D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.690448 6 C s 256 -16.850748 10 C s
198 14.820256 8 C s 200 -10.971801 8 C py
257 -9.035936 10 C px 199 -8.771735 8 C px
130 -6.869356 5 C s 201 -6.829717 8 C pz
131 -5.766577 5 C px 101 -5.662437 4 C s
Vector 74 Occ=0.000000D+00 E= 1.603228D-01
MO Center= 2.6D-01, 4.8D-01, -1.3D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.882857 6 C s 200 -9.535323 8 C py
257 -8.749995 10 C px 256 -8.485139 10 C s
201 -7.502123 8 C pz 72 6.164605 3 O s
45 -5.373566 2 N py 161 -5.101971 6 C py
104 4.804268 4 C pz 130 4.382621 5 C s
Vector 75 Occ=0.000000D+00 E= 1.646976D-01
MO Center= 1.8D-02, -3.9D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.811570 10 C s 159 -10.435391 6 C s
198 -8.721033 8 C s 200 8.756612 8 C py
199 8.680931 8 C px 43 -7.141044 2 N s
314 -6.918051 12 N s 285 6.324527 11 C s
372 5.869545 14 O s 161 5.617110 6 C py
Vector 76 Occ=0.000000D+00 E= 1.696226D-01
MO Center= -2.3D-01, 5.7D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.583129 2 N s 101 -19.551562 4 C s
103 -17.533124 4 C py 257 17.148353 10 C px
198 -15.012566 8 C s 256 13.315415 10 C s
259 11.266076 10 C pz 133 -11.100737 5 C pz
131 -10.353295 5 C px 161 9.513613 6 C py
Vector 77 Occ=0.000000D+00 E= 1.761449D-01
MO Center= -1.6D-01, -1.1D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -20.325805 6 C s 101 18.875427 4 C s
104 12.918456 4 C pz 131 12.811661 5 C px
314 12.275267 12 N s 43 9.337818 2 N s
133 9.335231 5 C pz 160 7.998823 6 C px
161 -7.633430 6 C py 256 -6.105644 10 C s
Vector 78 Occ=0.000000D+00 E= 1.836295D-01
MO Center= -3.5D-01, -1.0D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 51.385707 8 C s 130 -35.209752 5 C s
256 -18.111661 10 C s 257 -13.302548 10 C px
104 12.901565 4 C pz 43 12.012820 2 N s
259 -11.240141 10 C pz 101 10.648137 4 C s
287 8.899168 11 C py 285 -8.663343 11 C s
Vector 79 Occ=0.000000D+00 E= 1.867242D-01
MO Center= 1.3D-01, -3.6D-02, -3.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.215544 8 C s 130 -22.384333 5 C s
314 -15.520479 12 N s 258 -13.016523 10 C py
101 12.871846 4 C s 159 -11.328137 6 C s
287 9.573658 11 C py 257 -7.924643 10 C px
343 6.643762 13 O s 288 -6.042791 11 C pz
Vector 80 Occ=0.000000D+00 E= 1.920130D-01
MO Center= 3.8D-01, 2.8D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 64.568860 6 C s 101 -48.781925 4 C s
131 -24.545047 5 C px 103 -20.076785 4 C py
104 -19.612722 4 C pz 133 -16.597028 5 C pz
161 15.301003 6 C py 256 -15.225112 10 C s
160 -14.852898 6 C px 130 -14.336110 5 C s
Vector 81 Occ=0.000000D+00 E= 1.991099D-01
MO Center= -7.3D-02, 2.7D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -14.929463 8 C s 130 13.883979 5 C s
161 -13.930817 6 C py 133 10.055983 5 C pz
101 8.623213 4 C s 200 -8.650270 8 C py
131 8.491055 5 C px 160 7.938201 6 C px
314 -6.450576 12 N s 199 -5.840267 8 C px
Vector 82 Occ=0.000000D+00 E= 2.004645D-01
MO Center= 1.9D-01, 6.2D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 38.972897 6 C s 198 33.901113 8 C s
130 -22.200903 5 C s 101 -18.855487 4 C s
256 -15.909753 10 C s 131 -15.069000 5 C px
257 -13.607596 10 C px 161 13.191786 6 C py
133 -11.767537 5 C pz 259 -9.043878 10 C pz
Vector 83 Occ=0.000000D+00 E= 2.058555D-01
MO Center= 1.0D+00, -2.8D-02, 5.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 40.701416 6 C py 198 31.621182 8 C s
130 -31.418472 5 C s 200 28.250785 8 C py
256 26.963154 10 C s 257 22.219809 10 C px
131 -20.228534 5 C px 133 -18.159449 5 C pz
160 -17.974453 6 C px 201 17.444141 8 C pz
Vector 84 Occ=0.000000D+00 E= 2.101023D-01
MO Center= -7.2D-01, 2.7D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.413876 8 C s 130 -17.602916 5 C s
161 14.895231 6 C py 131 -11.185797 5 C px
43 10.976906 2 N s 101 -8.200693 4 C s
200 7.884204 8 C py 201 6.589709 8 C pz
259 -5.964915 10 C pz 160 -5.659144 6 C px
Vector 85 Occ=0.000000D+00 E= 2.210750D-01
MO Center= 2.7D-02, -9.0D-01, 8.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.129053 10 C s 257 16.681765 10 C px
259 14.070126 10 C pz 314 -12.259623 12 N s
161 11.805263 6 C py 200 11.229001 8 C py
159 -8.448890 6 C s 103 -8.295840 4 C py
343 8.221157 13 O s 315 -7.727585 12 N px
Vector 86 Occ=0.000000D+00 E= 2.338930D-01
MO Center= -2.0D-01, 1.1D-02, 1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 38.126177 6 C s 101 -23.244031 4 C s
198 -14.387153 8 C s 256 -13.176121 10 C s
130 11.707858 5 C s 102 -9.558818 4 C px
200 -9.592099 8 C py 257 -9.165340 10 C px
161 -9.045048 6 C py 104 -8.581903 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.448034D-01
MO Center= -7.0D-01, 7.1D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 17.656050 6 C py 256 15.663609 10 C s
101 -15.504542 4 C s 131 -14.973075 5 C px
133 -14.648070 5 C pz 287 -12.099316 11 C py
257 11.343216 10 C px 200 11.260663 8 C py
314 -9.476668 12 N s 14 -7.139284 1 O s
Vector 88 Occ=0.000000D+00 E= 2.462323D-01
MO Center= 2.1D-02, 9.4D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.737050 6 C s 101 -33.315955 4 C s
43 15.853499 2 N s 131 -13.490559 5 C px
133 -12.531758 5 C pz 103 -11.282822 4 C py
161 8.607705 6 C py 256 -8.023987 10 C s
102 -7.889252 4 C px 160 -7.535783 6 C px
Vector 89 Occ=0.000000D+00 E= 2.515888D-01
MO Center= -2.0D-01, -2.6D-01, -5.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.063280 6 C s 256 -28.247945 10 C s
257 -17.619321 10 C px 198 17.488485 8 C s
101 -13.600123 4 C s 200 -13.103472 8 C py
287 11.289393 11 C py 132 9.154137 5 C py
259 -9.097068 10 C pz 314 8.598782 12 N s
Vector 90 Occ=0.000000D+00 E= 2.592313D-01
MO Center= -2.7D-01, 1.2D+00, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.304697 12 N s 132 -10.349449 5 C py
256 -10.265423 10 C s 391 7.870853 15 H s
159 7.820224 6 C s 101 -6.307761 4 C s
198 -6.255647 8 C s 259 -6.061230 10 C pz
285 -5.920334 11 C s 200 -5.790977 8 C py
Vector 91 Occ=0.000000D+00 E= 2.674664D-01
MO Center= 1.6D+00, -8.0D-01, 6.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.411967 8 C s 159 15.424575 6 C s
130 -14.880370 5 C s 101 -11.515613 4 C s
161 10.602871 6 C py 131 -10.152255 5 C px
133 -6.895616 5 C pz 317 6.236954 12 N pz
259 -6.156937 10 C pz 160 -5.854861 6 C px
Vector 92 Occ=0.000000D+00 E= 2.757713D-01
MO Center= -3.8D-01, 4.4D-01, -8.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.186171 4 C s 257 -17.779943 10 C px
256 -16.473902 10 C s 161 -16.173841 6 C py
133 15.137342 5 C pz 200 -14.814464 8 C py
103 12.993004 4 C py 131 12.782663 5 C px
259 -10.816423 10 C pz 199 -8.915239 8 C px
Vector 93 Occ=0.000000D+00 E= 2.828760D-01
MO Center= 1.2D-02, 4.8D-01, -5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 16.616553 10 C s 161 15.161425 6 C py
259 14.613775 10 C pz 314 -13.638366 12 N s
103 -12.462705 4 C py 131 -12.411498 5 C px
133 -10.378716 5 C pz 200 10.030559 8 C py
258 -8.932840 10 C py 257 8.364146 10 C px
Vector 94 Occ=0.000000D+00 E= 2.899052D-01
MO Center= 6.5D-01, -4.1D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 13.416956 8 C py 160 -12.146543 6 C px
103 -9.048469 4 C py 130 -8.023094 5 C s
101 -7.732099 4 C s 258 -6.975304 10 C py
43 6.627909 2 N s 132 6.179295 5 C py
257 6.160810 10 C px 198 5.997135 8 C s
Vector 95 Occ=0.000000D+00 E= 2.937974D-01
MO Center= -1.6D-01, 2.1D-01, 5.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 24.129414 6 C py 130 -16.456212 5 C s
133 -15.017114 5 C pz 256 15.015263 10 C s
200 14.853466 8 C py 198 13.448716 8 C s
131 -12.574258 5 C px 160 -11.088193 6 C px
257 10.751454 10 C px 101 -9.759196 4 C s
Vector 96 Occ=0.000000D+00 E= 2.969132D-01
MO Center= 4.7D-01, -2.8D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.465119 6 C s 104 9.659054 4 C pz
101 8.298865 4 C s 160 5.841100 6 C px
131 5.255616 5 C px 162 5.104863 6 C pz
43 4.886313 2 N s 46 -4.701405 2 N pz
314 4.300639 12 N s 178 -4.258974 7 H s
Vector 97 Occ=0.000000D+00 E= 3.011003D-01
MO Center= -3.8D-03, 7.3D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.784056 12 N s 159 6.398173 6 C s
256 -5.491643 10 C s 287 5.410127 11 C py
101 -5.190541 4 C s 160 -4.667891 6 C px
194 -4.417459 8 C s 103 -4.147500 4 C py
198 -4.081905 8 C s 178 3.925988 7 H s
Vector 98 Occ=0.000000D+00 E= 3.064000D-01
MO Center= -6.9D-01, 5.5D-01, -6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.449536 8 C s 101 23.914468 4 C s
159 -21.583178 6 C s 130 -15.918839 5 C s
103 14.633208 4 C py 102 11.989880 4 C px
45 -9.325405 2 N py 257 -8.771193 10 C px
44 -8.194503 2 N px 259 -7.890029 10 C pz
Vector 99 Occ=0.000000D+00 E= 3.115795D-01
MO Center= -2.0D-01, -3.5D-01, 1.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.032315 8 C s 130 -17.804912 5 C s
161 13.000103 6 C py 314 10.123334 12 N s
102 8.967197 4 C px 200 8.565521 8 C py
43 -8.047239 2 N s 159 -7.239766 6 C s
131 -7.126248 5 C px 287 6.786275 11 C py
Vector 100 Occ=0.000000D+00 E= 3.184045D-01
MO Center= 9.1D-02, 8.5D-02, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.005703 4 C s 159 -38.559892 6 C s
131 21.266413 5 C px 161 -17.291011 6 C py
104 16.784062 4 C pz 133 15.982846 5 C pz
103 11.781974 4 C py 160 9.924621 6 C px
257 -8.713245 10 C px 198 8.582140 8 C s
Vector 101 Occ=0.000000D+00 E= 3.273898D-01
MO Center= 5.9D-01, -7.6D-01, 6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.458742 8 C s 159 27.873053 6 C s
130 -22.601746 5 C s 101 -16.722625 4 C s
256 -14.853428 10 C s 160 -12.743248 6 C px
161 11.866367 6 C py 131 -11.437376 5 C px
132 10.351837 5 C py 257 -9.267418 10 C px
Vector 102 Occ=0.000000D+00 E= 3.360305D-01
MO Center= 5.3D-01, -1.4D-01, -7.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.401628 6 C s 101 -14.221172 4 C s
198 13.714427 8 C s 130 -11.859119 5 C s
131 -11.638569 5 C px 161 9.346473 6 C py
103 -8.781431 4 C py 133 -7.439491 5 C pz
104 -7.035647 4 C pz 160 -6.663830 6 C px
Vector 103 Occ=0.000000D+00 E= 3.392994D-01
MO Center= 2.5D-03, 6.7D-01, 8.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.185811 6 C s 101 -12.252354 4 C s
287 -8.994138 11 C py 288 8.840343 11 C pz
259 -7.866859 10 C pz 45 -7.724559 2 N py
132 6.286345 5 C py 258 5.995306 10 C py
104 -5.748956 4 C pz 257 -5.422352 10 C px
Vector 104 Occ=0.000000D+00 E= 3.399850D-01
MO Center= 1.0D+00, -6.3D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -7.425208 8 C pz 259 6.822122 10 C pz
104 6.775823 4 C pz 288 -6.241655 11 C pz
199 -5.711908 8 C px 159 -5.546233 6 C s
317 -5.553717 12 N pz 198 5.438088 8 C s
161 -5.132110 6 C py 101 5.083657 4 C s
Vector 105 Occ=0.000000D+00 E= 3.496435D-01
MO Center= -1.5D-01, -5.5D-01, 1.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 45.724684 6 C s 101 -25.727024 4 C s
256 -16.630497 10 C s 257 -16.391651 10 C px
103 -10.555078 4 C py 131 -10.307063 5 C px
132 10.298837 5 C py 102 -9.728214 4 C px
104 -9.376738 4 C pz 315 9.079667 12 N px
Vector 106 Occ=0.000000D+00 E= 3.566388D-01
MO Center= -3.6D-02, -1.7D+00, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.992201 6 C s 257 -16.382753 10 C px
101 -15.924742 4 C s 256 -15.334167 10 C s
198 14.586388 8 C s 130 -10.881892 5 C s
104 -10.562380 4 C pz 259 -8.810204 10 C pz
288 7.983719 11 C pz 131 -7.137157 5 C px
Vector 107 Occ=0.000000D+00 E= 3.627109D-01
MO Center= 3.3D-02, -6.6D-01, -2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 30.582754 10 C s 257 23.927672 10 C px
200 20.758987 8 C py 259 19.284107 10 C pz
198 -17.456244 8 C s 103 -17.326996 4 C py
101 -13.643191 4 C s 161 13.482455 6 C py
199 12.891630 8 C px 201 10.611575 8 C pz
Vector 108 Occ=0.000000D+00 E= 3.763410D-01
MO Center= 1.3D-01, 7.2D-01, -1.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -14.823507 10 C s 43 14.215500 2 N s
101 13.127365 4 C s 257 -12.332343 10 C px
161 -11.863703 6 C py 200 -10.862190 8 C py
104 8.384064 4 C pz 133 8.358425 5 C pz
131 8.257374 5 C px 201 -8.230750 8 C pz
Vector 109 Occ=0.000000D+00 E= 3.807723D-01
MO Center= 1.9D-01, -9.3D-01, 5.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.322455 8 C s 101 21.018759 4 C s
256 -14.090635 10 C s 159 -13.830531 6 C s
130 -11.730965 5 C s 104 11.270140 4 C pz
257 -11.203503 10 C px 133 10.507587 5 C pz
131 9.345598 5 C px 102 8.988267 4 C px
Vector 110 Occ=0.000000D+00 E= 3.853913D-01
MO Center= 7.6D-02, -7.1D-01, 3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -24.366819 12 N s 198 22.652804 8 C s
43 17.582805 2 N s 200 17.600186 8 C py
130 -17.310928 5 C s 161 13.169311 6 C py
256 10.866830 10 C s 258 -10.542541 10 C py
372 10.318436 14 O s 132 9.528775 5 C py
Vector 111 Occ=0.000000D+00 E= 3.869397D-01
MO Center= -3.3D-01, -6.3D-01, 3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.034577 4 C s 161 -11.815575 6 C py
159 -11.717167 6 C s 131 11.073770 5 C px
133 10.805609 5 C pz 314 -10.327423 12 N s
256 -9.617513 10 C s 198 9.397861 8 C s
199 -8.198850 8 C px 104 7.496989 4 C pz
Vector 112 Occ=0.000000D+00 E= 3.952026D-01
MO Center= 3.0D-01, -1.7D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 24.106501 12 N s 198 19.978957 8 C s
130 -14.429649 5 C s 256 -12.521975 10 C s
259 -12.176643 10 C pz 343 -12.072287 13 O s
258 6.701991 10 C py 199 -5.609100 8 C px
317 5.559694 12 N pz 285 -5.417369 11 C s
Vector 113 Occ=0.000000D+00 E= 4.019653D-01
MO Center= -3.5D-01, 9.0D-01, -4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.138700 2 N s 101 -14.799724 4 C s
14 -11.726480 1 O s 133 -9.493381 5 C pz
161 9.434758 6 C py 131 -7.868824 5 C px
159 7.726168 6 C s 287 -7.349805 11 C py
314 6.370816 12 N s 281 -6.019622 11 C s
Vector 114 Occ=0.000000D+00 E= 4.170690D-01
MO Center= 1.5D-01, 7.0D-01, -5.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.606630 6 C s 43 28.490504 2 N s
101 -26.992589 4 C s 256 -26.050295 10 C s
314 25.569313 12 N s 200 -14.334838 8 C py
72 -10.989646 3 O s 259 -10.842992 10 C pz
103 -9.602248 4 C py 257 -8.785376 10 C px
Vector 115 Occ=0.000000D+00 E= 4.278873D-01
MO Center= 4.6D-01, 5.7D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.809940 6 C s 101 -13.795143 4 C s
256 -13.076353 10 C s 257 -8.701269 10 C px
194 -8.631582 8 C s 200 -7.441673 8 C py
372 6.054269 14 O s 43 5.076337 2 N s
131 -5.053925 5 C px 72 -4.778101 3 O s
Vector 116 Occ=0.000000D+00 E= 4.326984D-01
MO Center= 3.7D-02, -4.2D-01, -1.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.522512 6 C s 101 -16.798451 4 C s
131 -11.178534 5 C px 281 -9.872559 11 C s
372 -8.474097 14 O s 103 -8.370842 4 C py
133 -8.332969 5 C pz 198 7.701471 8 C s
161 7.476515 6 C py 314 6.486203 12 N s
Vector 117 Occ=0.000000D+00 E= 4.424879D-01
MO Center= 1.4D-01, 5.4D-01, 5.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.631187 6 C s 198 7.823149 8 C s
281 7.651642 11 C s 126 7.153826 5 C s
155 -5.871727 6 C s 343 4.791504 13 O s
101 -4.662726 4 C s 288 4.101608 11 C pz
104 -3.993212 4 C pz 130 -3.895551 5 C s
Vector 118 Occ=0.000000D+00 E= 4.705742D-01
MO Center= 3.8D-01, 7.1D-01, 4.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.276622 2 N s 252 13.147910 10 C s
256 10.368473 10 C s 198 -10.238029 8 C s
97 -9.000170 4 C s 14 -8.476403 1 O s
257 8.304002 10 C px 200 7.676929 8 C py
199 6.850534 8 C px 126 -6.643522 5 C s
Vector 119 Occ=0.000000D+00 E= 4.838865D-01
MO Center= -7.1D-02, 1.1D+00, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.127016 3 O s 14 -13.794175 1 O s
45 -12.524168 2 N py 198 12.424625 8 C s
101 11.253551 4 C s 314 -10.563923 12 N s
103 9.582595 4 C py 46 -8.250781 2 N pz
257 -8.065942 10 C px 252 -7.185425 10 C s
Vector 120 Occ=0.000000D+00 E= 4.888706D-01
MO Center= -1.5D-01, -2.6D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 17.589385 13 O s 159 -14.650495 6 C s
314 -11.398371 12 N s 72 10.957840 3 O s
372 -10.440335 14 O s 315 -10.378442 12 N px
317 -9.997341 12 N pz 256 9.735286 10 C s
43 -8.610996 2 N s 101 7.181086 4 C s
Vector 121 Occ=0.000000D+00 E= 5.011659D-01
MO Center= -3.1D-02, 6.8D-01, 3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.147602 3 O s 45 -13.728195 2 N py
343 -13.547893 13 O s 103 13.194677 4 C py
14 -12.069068 1 O s 256 -9.999067 10 C s
259 -9.778984 10 C pz 101 9.416178 4 C s
372 9.279634 14 O s 257 -9.050931 10 C px
Vector 122 Occ=0.000000D+00 E= 5.042686D-01
MO Center= 2.0D-01, -7.9D-02, 3.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.322416 14 O s 198 8.496030 8 C s
161 8.410326 6 C py 159 -8.111989 6 C s
256 7.369461 10 C s 314 -7.122777 12 N s
101 5.863095 4 C s 72 5.537510 3 O s
200 5.500424 8 C py 43 -5.222699 2 N s
Vector 123 Occ=0.000000D+00 E= 5.138684D-01
MO Center= -4.3D-01, -3.7D-01, -1.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.503112 6 C s 198 16.258222 8 C s
372 15.810880 14 O s 130 -13.515007 5 C s
101 -12.125408 4 C s 256 -11.715378 10 C s
257 -9.614387 10 C px 317 9.517200 12 N pz
315 9.315252 12 N px 343 -9.358605 13 O s
Vector 124 Occ=0.000000D+00 E= 5.175466D-01
MO Center= 2.5D-01, 8.3D-01, 3.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.287852 6 C s 103 -11.917302 4 C py
101 -10.772890 4 C s 72 -10.641877 3 O s
45 9.973710 2 N py 314 -9.981621 12 N s
343 8.823901 13 O s 14 7.701307 1 O s
259 7.445124 10 C pz 97 -7.086843 4 C s
Vector 125 Occ=0.000000D+00 E= 5.377369D-01
MO Center= 1.2D-01, 1.7D-01, 2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.341404 10 C s 257 17.412361 10 C px
198 -16.113703 8 C s 159 -14.383717 6 C s
259 12.250997 10 C pz 343 10.755846 13 O s
126 -10.192181 5 C s 200 9.817128 8 C py
161 9.490121 6 C py 155 8.173494 6 C s
Vector 126 Occ=0.000000D+00 E= 5.411914D-01
MO Center= -2.8D-01, 2.8D-02, -1.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.841103 8 C s 130 -13.641559 5 C s
159 -12.256677 6 C s 14 -11.821159 1 O s
45 -10.528961 2 N py 101 10.575855 4 C s
155 9.420569 6 C s 43 9.252811 2 N s
281 8.912136 11 C s 72 7.718249 3 O s
Vector 127 Occ=0.000000D+00 E= 5.455459D-01
MO Center= 1.1D-01, 4.2D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.592058 2 N s 72 -8.943756 3 O s
198 -8.980083 8 C s 257 7.892230 10 C px
103 -7.002247 4 C py 372 -7.027362 14 O s
252 -6.922700 10 C s 259 5.617446 10 C pz
314 5.400726 12 N s 101 -5.171954 4 C s
Vector 128 Occ=0.000000D+00 E= 5.565981D-01
MO Center= 3.0D-01, 7.3D-01, 3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.071490 6 C s 43 13.289457 2 N s
97 -12.749177 4 C s 161 12.755313 6 C py
198 11.013734 8 C s 130 -10.951966 5 C s
200 9.479023 8 C py 257 8.788014 10 C px
126 8.449539 5 C s 256 8.324866 10 C s
Vector 129 Occ=0.000000D+00 E= 5.588822D-01
MO Center= -2.9D-01, -3.2D-01, -4.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.785229 8 C s 130 -19.005876 5 C s
372 11.331078 14 O s 343 -11.021360 13 O s
161 10.545201 6 C py 317 10.151794 12 N pz
43 9.658461 2 N s 259 -8.096659 10 C pz
14 -7.870470 1 O s 160 -7.437115 6 C px
Vector 130 Occ=0.000000D+00 E= 5.718618D-01
MO Center= 5.7D-01, 8.8D-01, 7.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.276509 10 C s 161 9.096129 6 C py
257 7.275137 10 C px 200 7.216682 8 C py
259 6.631554 10 C pz 199 6.357697 8 C px
133 -6.244757 5 C pz 287 -6.128479 11 C py
159 -5.230050 6 C s 160 -5.148820 6 C px
Vector 131 Occ=0.000000D+00 E= 5.884847D-01
MO Center= -1.9D-01, 8.3D-01, 2.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.358811 2 N s 159 11.302579 6 C s
256 -7.437136 10 C s 97 -7.178856 4 C s
103 -6.665212 4 C py 132 6.503677 5 C py
14 -6.157733 1 O s 252 -5.304246 10 C s
257 -5.098303 10 C px 101 -5.003355 4 C s
Vector 132 Occ=0.000000D+00 E= 5.926514D-01
MO Center= 7.9D-01, 9.0D-02, 4.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.419858 6 C s 101 -8.544854 4 C s
256 -6.566942 10 C s 200 -5.225683 8 C py
343 5.022606 13 O s 372 -4.114328 14 O s
162 -3.799192 6 C pz 315 -3.718096 12 N px
104 -3.094265 4 C pz 198 -2.993334 8 C s
Vector 133 Occ=0.000000D+00 E= 6.046053D-01
MO Center= 4.2D-01, 4.1D-01, 6.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.359505 12 N s 194 8.715804 8 C s
132 -8.251309 5 C py 343 -8.011645 13 O s
126 -7.755995 5 C s 258 7.195529 10 C py
72 7.019933 3 O s 155 -6.705290 6 C s
159 -6.625346 6 C s 198 -6.494533 8 C s
Vector 134 Occ=0.000000D+00 E= 6.181155D-01
MO Center= 4.5D-01, 1.3D-01, 2.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.203430 6 C s 314 11.439333 12 N s
194 11.317483 8 C s 101 -11.083006 4 C s
43 9.530362 2 N s 256 -8.944895 10 C s
343 -6.796832 13 O s 259 -6.512500 10 C pz
155 -6.415721 6 C s 252 -6.236604 10 C s
Vector 135 Occ=0.000000D+00 E= 6.307899D-01
MO Center= 6.7D-01, 8.3D-01, 4.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -8.279159 12 N s 130 8.235766 5 C s
198 -7.726653 8 C s 160 6.200299 6 C px
343 5.574064 13 O s 101 5.002691 4 C s
97 4.561431 4 C s 259 4.503708 10 C pz
256 3.960696 10 C s 317 -3.824798 12 N pz
Vector 136 Occ=0.000000D+00 E= 6.448383D-01
MO Center= 8.9D-01, 1.1D+00, 1.0D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.278560 6 C s 101 -16.033192 4 C s
132 10.447629 5 C py 155 -8.784798 6 C s
160 -8.809326 6 C px 162 -8.336217 6 C pz
256 -7.796409 10 C s 102 -7.660200 4 C px
103 -7.575033 4 C py 104 -7.261178 4 C pz
Vector 137 Occ=0.000000D+00 E= 6.556893D-01
MO Center= 1.3D-01, -5.1D-03, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.677018 12 N s 252 -8.980891 10 C s
256 -6.741217 10 C s 343 -6.557372 13 O s
132 -5.916579 5 C py 103 5.401060 4 C py
97 -4.859313 4 C s 131 4.136581 5 C px
254 4.029832 10 C py 259 -3.819182 10 C pz
Vector 138 Occ=0.000000D+00 E= 6.664032D-01
MO Center= 1.2D+00, 5.0D-02, 8.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.648615 8 C s 43 9.626909 2 N s
281 9.588241 11 C s 194 9.350390 8 C s
159 -8.823906 6 C s 126 8.642813 5 C s
130 -7.601826 5 C s 101 7.263860 4 C s
227 -6.352362 9 O s 155 -6.276645 6 C s
Vector 139 Occ=0.000000D+00 E= 6.759369D-01
MO Center= 2.0D-01, 9.2D-01, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.248955 4 C s 198 17.266400 8 C s
43 -14.389476 2 N s 130 -10.520024 5 C s
281 -7.904059 11 C s 287 7.081328 11 C py
155 -5.938849 6 C s 314 5.792398 12 N s
14 5.057792 1 O s 256 -4.998718 10 C s
Vector 140 Occ=0.000000D+00 E= 6.960517D-01
MO Center= 3.2D-01, 3.2D-01, 5.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.767824 8 C s 252 -10.213154 10 C s
281 9.433080 11 C s 161 -9.253291 6 C py
126 -9.096167 5 C s 198 -8.343435 8 C s
130 6.583497 5 C s 131 6.514070 5 C px
101 5.993299 4 C s 97 -5.509583 4 C s
Vector 141 Occ=0.000000D+00 E= 7.112084D-01
MO Center= 4.6D-02, 6.5D-01, 2.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.518016 6 C s 101 -16.571495 4 C s
194 -10.714032 8 C s 131 -8.619653 5 C px
97 8.266595 4 C s 126 -7.722306 5 C s
130 -7.612150 5 C s 198 7.238909 8 C s
160 -7.127909 6 C px 161 7.008056 6 C py
Vector 142 Occ=0.000000D+00 E= 7.155878D-01
MO Center= 9.8D-02, -6.2D-02, 4.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.036831 5 C s 97 -11.994389 4 C s
252 -11.575069 10 C s 155 -9.139218 6 C s
101 -8.769642 4 C s 161 7.908066 6 C py
194 7.743287 8 C s 281 7.621779 11 C s
256 7.188165 10 C s 310 6.242775 12 N s
Vector 143 Occ=0.000000D+00 E= 7.283104D-01
MO Center= 3.3D-01, 2.0D-01, 2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.307034 10 C s 256 14.442374 10 C s
281 -11.355245 11 C s 198 -10.334060 8 C s
314 -10.300738 12 N s 159 -9.751727 6 C s
257 7.024431 10 C px 155 -6.426217 6 C s
259 6.398488 10 C pz 196 6.295997 8 C py
Vector 144 Occ=0.000000D+00 E= 7.466169D-01
MO Center= -3.3D-01, -6.6D-01, 1.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.419441 10 C s 198 -12.167054 8 C s
97 11.263714 4 C s 310 10.015538 12 N s
159 -9.612759 6 C s 257 8.974338 10 C px
281 -8.728353 11 C s 259 7.926319 10 C pz
130 7.065220 5 C s 314 -7.018484 12 N s
Vector 145 Occ=0.000000D+00 E= 7.521598D-01
MO Center= 1.6D-01, 8.3D-01, 1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.383124 6 C s 39 9.555528 2 N s
101 8.047924 4 C s 198 -7.451469 8 C s
155 7.205188 6 C s 126 -7.019532 5 C s
281 -6.214347 11 C s 130 5.993565 5 C s
310 5.821940 12 N s 161 -5.235450 6 C py
Vector 146 Occ=0.000000D+00 E= 7.773618D-01
MO Center= 1.3D-01, 9.8D-02, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.866497 8 C s 281 -6.290959 11 C s
314 5.400429 12 N s 310 -4.977568 12 N s
39 -4.919202 2 N s 227 -4.310201 9 O s
126 3.579885 5 C s 198 2.788812 8 C s
256 -2.762400 10 C s 128 -2.603509 5 C py
Vector 147 Occ=0.000000D+00 E= 7.792467D-01
MO Center= 4.7D-02, 3.5D-01, 3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 24.178252 11 C s 97 -14.306593 4 C s
252 -10.082955 10 C s 155 -9.407222 6 C s
257 8.370864 10 C px 256 6.927523 10 C s
159 -6.883079 6 C s 99 6.471334 4 C py
43 6.005370 2 N s 194 5.753557 8 C s
Vector 148 Occ=0.000000D+00 E= 7.971854D-01
MO Center= -1.5D-01, 7.6D-02, 1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 13.622626 10 C s 283 12.598089 11 C py
99 10.208005 4 C py 97 -8.179628 4 C s
198 7.920817 8 C s 253 -6.066125 10 C px
126 -5.165361 5 C s 282 -5.068104 11 C px
257 -4.809198 10 C px 255 -4.701430 10 C pz
Vector 149 Occ=0.000000D+00 E= 8.067480D-01
MO Center= 7.8D-01, -4.3D-03, 4.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.316907 6 C s 198 10.698224 8 C s
97 -9.774650 4 C s 253 -9.577185 10 C px
283 9.537405 11 C py 130 -9.195746 5 C s
101 -8.772483 4 C s 161 7.103858 6 C py
195 -6.931900 8 C px 281 6.709785 11 C s
Vector 150 Occ=0.000000D+00 E= 8.372292D-01
MO Center= -7.3D-01, 1.9D+00, -1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.318695 6 C s 101 -7.941873 4 C s
198 -7.470001 8 C s 102 -6.753709 4 C px
130 4.727937 5 C s 44 4.352997 2 N px
43 3.572925 2 N s 161 -3.440794 6 C py
97 -2.706588 4 C s 283 2.654926 11 C py
Vector 151 Occ=0.000000D+00 E= 8.454551D-01
MO Center= 4.0D-01, -6.2D-01, 3.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.334023 4 C s 198 11.197210 8 C s
256 -9.119519 10 C s 103 7.593736 4 C py
257 -7.579846 10 C px 314 6.918915 12 N s
159 -6.748898 6 C s 131 6.448509 5 C px
133 6.251181 5 C pz 227 -5.642597 9 O s
Vector 152 Occ=0.000000D+00 E= 8.502249D-01
MO Center= 5.3D-03, -1.3D+00, 3.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.470539 6 C s 252 -6.461216 10 C s
198 -6.225161 8 C s 101 -5.277529 4 C s
130 4.947703 5 C s 254 -4.875390 10 C py
281 4.751953 11 C s 287 -4.099383 11 C py
104 -3.917160 4 C pz 196 3.790992 8 C py
Vector 153 Occ=0.000000D+00 E= 8.799600D-01
MO Center= -2.3D-01, -6.5D-01, 1.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.037847 4 C s 252 -6.601385 10 C s
310 6.440833 12 N s 39 -6.293732 2 N s
314 -6.256777 12 N s 159 5.296835 6 C s
312 4.407488 12 N py 254 4.364342 10 C py
281 -3.876050 11 C s 101 -3.571962 4 C s
Vector 154 Occ=0.000000D+00 E= 8.835613D-01
MO Center= -5.4D-01, 1.3D+00, -6.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.208783 6 C s 43 14.306535 2 N s
101 -11.001801 4 C s 97 10.310653 4 C s
314 7.615089 12 N s 256 -7.283733 10 C s
14 -5.732742 1 O s 281 -5.438295 11 C s
39 -4.293613 2 N s 126 -4.167729 5 C s
Vector 155 Occ=0.000000D+00 E= 8.935413D-01
MO Center= 3.9D-01, 1.3D-01, 2.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.316223 11 C s 126 9.721584 5 C s
97 -9.662149 4 C s 159 -9.001590 6 C s
314 -8.091077 12 N s 194 7.736029 8 C s
155 -7.634287 6 C s 101 7.517461 4 C s
128 -4.454864 5 C py 160 4.435812 6 C px
Vector 156 Occ=0.000000D+00 E= 9.054045D-01
MO Center= 2.5D-01, -2.3D-01, 3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.024408 12 N s 159 6.377563 6 C s
155 -5.237931 6 C s 126 4.907096 5 C s
256 -4.600200 10 C s 196 4.554119 8 C py
39 -4.147832 2 N s 223 3.961266 9 O s
372 -3.892231 14 O s 343 -3.299207 13 O s
Vector 157 Occ=0.000000D+00 E= 9.389888D-01
MO Center= 1.9D-01, 7.0D-01, 4.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.589467 4 C s 39 -7.947131 2 N s
252 -7.027402 10 C s 283 -6.240863 11 C py
310 5.354228 12 N s 281 -4.702209 11 C s
43 -4.542690 2 N s 100 -4.141473 4 C pz
101 -3.592251 4 C s 68 2.779147 3 O s
Vector 158 Occ=0.000000D+00 E= 9.588972D-01
MO Center= 5.3D-01, -2.0D-01, 6.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -19.141877 6 C s 126 17.510936 5 C s
252 -17.039294 10 C s 281 15.647409 11 C s
194 10.196601 8 C s 97 -10.050322 4 C s
128 -7.794264 5 C py 156 7.494762 6 C px
195 -6.149088 8 C px 254 -5.902932 10 C py
Vector 159 Occ=0.000000D+00 E= 9.745848D-01
MO Center= 3.8D-01, 8.5D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.562326 10 C s 155 6.696955 6 C s
126 -5.562354 5 C s 283 4.167456 11 C py
196 -3.906014 8 C py 194 -3.496513 8 C s
72 -3.237480 3 O s 253 -3.032548 10 C px
310 -2.967933 12 N s 158 -2.888311 6 C pz
Vector 160 Occ=0.000000D+00 E= 9.805745D-01
MO Center= 2.3D-01, -2.5D-01, 2.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -15.907558 11 C s 155 14.723913 6 C s
126 -12.011518 5 C s 252 10.724535 10 C s
39 9.145825 2 N s 159 8.936813 6 C s
254 8.578063 10 C py 194 -7.865403 8 C s
128 6.954656 5 C py 100 6.815747 4 C pz
Vector 161 Occ=0.000000D+00 E= 9.937672D-01
MO Center= 1.0D-01, 7.2D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.696880 6 C s 198 4.260160 8 C s
256 -4.016815 10 C s 252 -3.912520 10 C s
97 3.750522 4 C s 253 -3.657804 10 C px
310 3.246109 12 N s 343 -3.240805 13 O s
195 -3.223218 8 C px 259 -3.154415 10 C pz
Vector 162 Occ=0.000000D+00 E= 1.035143D+00
MO Center= -5.3D-04, 7.5D-01, -6.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.810601 4 C pz 68 3.307650 3 O s
281 -3.101664 11 C s 99 -3.081200 4 C py
43 2.920994 2 N s 41 -2.878340 2 N py
10 2.741439 1 O s 252 -2.677928 10 C s
42 2.486595 2 N pz 314 2.477195 12 N s
Vector 163 Occ=0.000000D+00 E= 1.045353D+00
MO Center= 2.9D-03, -1.7D+00, 6.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.437398 12 N s 343 -5.253874 13 O s
281 4.712899 11 C s 126 4.472917 5 C s
372 -2.921820 14 O s 254 -2.885660 10 C py
155 -2.570625 6 C s 312 -2.583426 12 N py
198 2.563584 8 C s 342 2.522636 13 O pz
Vector 164 Occ=0.000000D+00 E= 1.054253D+00
MO Center= 3.1D-01, 2.0D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.079629 5 C s 252 -4.584013 10 C s
155 -4.412894 6 C s 198 -4.019093 8 C s
227 3.368908 9 O s 195 -3.305663 8 C px
100 -3.242211 4 C pz 223 2.702372 9 O s
156 2.638256 6 C px 256 2.595033 10 C s
Vector 165 Occ=0.000000D+00 E= 1.060544D+00
MO Center= -6.1D-01, 4.1D-01, -7.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.225986 6 C s 256 -6.546294 10 C s
281 6.337487 11 C s 257 -5.166236 10 C px
200 -4.766090 8 C py 198 3.885461 8 C s
252 -3.825779 10 C s 254 -3.513327 10 C py
101 -3.299726 4 C s 199 -3.177622 8 C px
Vector 166 Occ=0.000000D+00 E= 1.070934D+00
MO Center= -4.0D-01, 7.3D-01, -5.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.067441 10 C s 198 5.299780 8 C s
194 5.170505 8 C s 97 -4.601994 4 C s
159 -4.422344 6 C s 283 4.385035 11 C py
253 -4.341376 10 C px 130 -3.775539 5 C s
101 3.126999 4 C s 200 2.837895 8 C py
Vector 167 Occ=0.000000D+00 E= 1.077025D+00
MO Center= -2.0D-01, -1.6D-01, 3.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.063628 4 C s 159 -11.392308 6 C s
281 -9.795103 11 C s 252 9.226197 10 C s
133 8.559679 5 C pz 131 8.190463 5 C px
161 -8.090198 6 C py 103 7.933121 4 C py
256 -7.637063 10 C s 314 6.695641 12 N s
Vector 168 Occ=0.000000D+00 E= 1.082143D+00
MO Center= -3.2D-01, 3.3D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.883992 2 N s 159 9.291064 6 C s
72 -8.576067 3 O s 101 -7.865821 4 C s
97 6.367098 4 C s 39 5.883155 2 N s
99 -5.298857 4 C py 314 4.541403 12 N s
281 -4.474255 11 C s 343 -4.440619 13 O s
Vector 169 Occ=0.000000D+00 E= 1.084576D+00
MO Center= 3.3D-01, 9.6D-02, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.006317 4 C s 39 6.947967 2 N s
281 -5.846999 11 C s 159 5.772115 6 C s
131 -4.614906 5 C px 99 -4.300839 4 C py
103 -4.244746 4 C py 194 4.180455 8 C s
72 -3.941203 3 O s 372 -3.704687 14 O s
Vector 170 Occ=0.000000D+00 E= 1.093170D+00
MO Center= 1.4D-01, 3.2D-01, -4.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.200570 4 C s 281 -8.008019 11 C s
126 -7.055502 5 C s 159 -6.556621 6 C s
101 6.073923 4 C s 43 -4.775278 2 N s
155 4.139445 6 C s 99 -4.062849 4 C py
128 3.890370 5 C py 72 3.640975 3 O s
Vector 171 Occ=0.000000D+00 E= 1.099131D+00
MO Center= 4.7D-01, -4.1D-01, 3.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.348912 10 C s 257 5.426697 10 C px
199 5.054303 8 C px 97 4.964875 4 C s
161 4.837172 6 C py 259 4.574561 10 C pz
198 -4.252378 8 C s 281 -4.187627 11 C s
99 -3.322648 4 C py 200 3.305400 8 C py
Vector 172 Occ=0.000000D+00 E= 1.109870D+00
MO Center= 5.7D-01, -4.6D-01, 9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.039554 8 C s 43 8.566750 2 N s
14 -6.990998 1 O s 200 6.072722 8 C py
372 5.234643 14 O s 101 -4.989675 4 C s
198 4.919955 8 C s 252 4.828933 10 C s
103 -4.636896 4 C py 130 -4.348985 5 C s
Vector 173 Occ=0.000000D+00 E= 1.118479D+00
MO Center= -8.5D-01, 1.3D+00, -1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.369601 6 C s 101 -9.626428 4 C s
131 -5.586987 5 C px 252 5.101278 10 C s
104 -4.752881 4 C pz 281 4.515594 11 C s
126 -4.467641 5 C s 133 -3.747265 5 C pz
103 -3.685167 4 C py 194 -3.263537 8 C s
Vector 174 Occ=0.000000D+00 E= 1.121453D+00
MO Center= 9.7D-03, -1.9D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.659687 4 C s 159 10.805850 6 C s
194 -9.698700 8 C s 198 8.928195 8 C s
101 -6.464631 4 C s 252 6.244765 10 C s
126 -5.955949 5 C s 130 -5.175429 5 C s
256 -4.444459 10 C s 314 4.207061 12 N s
Vector 175 Occ=0.000000D+00 E= 1.133246D+00
MO Center= -2.1D-01, 3.2D-01, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.361051 12 N s 43 -5.551809 2 N s
126 -5.529094 5 C s 155 5.154846 6 C s
372 -4.910805 14 O s 101 4.806213 4 C s
159 -4.619573 6 C s 161 -4.211363 6 C py
14 4.187914 1 O s 343 -4.204438 13 O s
Vector 176 Occ=0.000000D+00 E= 1.145707D+00
MO Center= 1.6D-01, -7.0D-02, 1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.045680 8 C s 14 -9.089400 1 O s
343 -7.645211 13 O s 194 7.357320 8 C s
281 7.210462 11 C s 101 7.000251 4 C s
256 -7.015775 10 C s 130 -6.145082 5 C s
97 -5.405160 4 C s 372 5.190143 14 O s
Vector 177 Occ=0.000000D+00 E= 1.151787D+00
MO Center= 1.3D-01, -8.0D-01, 6.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -9.027287 10 C s 126 8.355844 5 C s
72 5.666530 3 O s 194 5.021595 8 C s
128 -3.901958 5 C py 14 -3.718599 1 O s
101 -3.606384 4 C s 159 3.267158 6 C s
45 -3.100275 2 N py 254 -3.056399 10 C py
Vector 178 Occ=0.000000D+00 E= 1.159161D+00
MO Center= -3.3D-01, -3.7D-01, 4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.002599 8 C s 130 -9.844742 5 C s
281 -9.842407 11 C s 372 8.721309 14 O s
343 -8.047354 13 O s 14 7.830814 1 O s
126 6.546896 5 C s 161 5.976750 6 C py
315 5.568336 12 N px 43 -5.212195 2 N s
Vector 179 Occ=0.000000D+00 E= 1.164061D+00
MO Center= -3.2D-01, 5.5D-01, -4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.615304 6 C s 126 -9.165221 5 C s
198 -8.880332 8 C s 43 -8.739120 2 N s
130 6.564387 5 C s 72 5.867846 3 O s
281 5.636629 11 C s 372 5.489146 14 O s
101 -5.222476 4 C s 97 5.032446 4 C s
Vector 180 Occ=0.000000D+00 E= 1.174986D+00
MO Center= -1.0D-01, -1.0D+00, 2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.751135 4 C s 159 -15.767260 6 C s
314 -12.514235 12 N s 198 11.550720 8 C s
252 -7.368698 10 C s 343 6.918769 13 O s
43 -6.533793 2 N s 133 5.942779 5 C pz
130 -5.643336 5 C s 131 5.285251 5 C px
Vector 181 Occ=0.000000D+00 E= 1.178685D+00
MO Center= -1.8D-01, 1.2D+00, -2.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.255835 2 N s 159 10.006234 6 C s
72 -9.398248 3 O s 97 7.790812 4 C s
101 -7.597919 4 C s 126 -7.300207 5 C s
130 -7.333711 5 C s 194 -7.252769 8 C s
103 -7.124341 4 C py 45 6.577413 2 N py
Vector 182 Occ=0.000000D+00 E= 1.189833D+00
MO Center= 5.1D-01, -8.2D-01, 4.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.450650 6 C s 256 -8.386043 10 C s
257 -7.643545 10 C px 126 -5.590782 5 C s
198 5.055410 8 C s 201 -5.064715 8 C pz
200 -4.956453 8 C py 14 -4.547167 1 O s
281 -3.896775 11 C s 45 -3.508701 2 N py
Vector 183 Occ=0.000000D+00 E= 1.203609D+00
MO Center= 1.0D+00, -5.0D-01, 6.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.775820 6 C s 256 -12.572402 10 C s
200 -9.127661 8 C py 257 -8.097912 10 C px
101 -5.826667 4 C s 155 -5.670423 6 C s
201 -5.594308 8 C pz 72 -5.474424 3 O s
199 -4.903333 8 C px 161 -4.558127 6 C py
Vector 184 Occ=0.000000D+00 E= 1.207547D+00
MO Center= 2.9D-01, -4.8D-01, 2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 13.887811 10 C s 314 -13.010698 12 N s
252 -11.771980 10 C s 200 10.181960 8 C py
194 9.286057 8 C s 257 8.963400 10 C px
161 7.814680 6 C py 259 7.536690 10 C pz
101 -7.084194 4 C s 155 -6.896107 6 C s
Vector 185 Occ=0.000000D+00 E= 1.209856D+00
MO Center= 2.6D-01, -1.3D-01, 3.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.720853 11 C s 194 9.568887 8 C s
126 -7.525118 5 C s 99 6.971457 4 C py
97 -6.502332 4 C s 223 -6.294903 9 O s
198 -6.258622 8 C s 368 5.570230 14 O s
283 5.124902 11 C py 314 4.563441 12 N s
Vector 186 Occ=0.000000D+00 E= 1.216440D+00
MO Center= 1.2D-01, 7.0D-01, -1.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.876579 8 C s 97 9.683790 4 C s
155 8.842264 6 C s 159 -6.972025 6 C s
256 6.479132 10 C s 257 5.523713 10 C px
200 5.251391 8 C py 14 4.559275 1 O s
161 4.522135 6 C py 126 -4.431879 5 C s
Vector 187 Occ=0.000000D+00 E= 1.230284D+00
MO Center= 1.9D-02, 8.2D-01, 9.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.328276 8 C s 159 8.148575 6 C s
97 7.955216 4 C s 256 -6.517145 10 C s
281 -6.520528 11 C s 126 5.864014 5 C s
283 -4.481048 11 C py 257 -4.380478 10 C px
130 -4.318066 5 C s 194 -3.876693 8 C s
Vector 188 Occ=0.000000D+00 E= 1.237156D+00
MO Center= 2.1D-01, -1.4D-01, 3.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.814220 1 O s 198 -7.382376 8 C s
45 6.785536 2 N py 72 -6.411728 3 O s
195 4.997922 8 C px 223 -4.853246 9 O s
155 4.309778 6 C s 256 4.224180 10 C s
43 -4.150716 2 N s 130 4.053371 5 C s
Vector 189 Occ=0.000000D+00 E= 1.247981D+00
MO Center= -1.9D-01, -5.3D-02, -9.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.978264 8 C s 159 -13.082175 6 C s
283 10.537530 11 C py 72 10.354069 3 O s
252 9.840159 10 C s 314 -9.628876 12 N s
194 -9.401922 8 C s 130 -9.186105 5 C s
161 8.832439 6 C py 14 -8.125747 1 O s
Vector 190 Occ=0.000000D+00 E= 1.260731D+00
MO Center= 1.1D-01, 5.9D-01, 2.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.620719 5 C s 155 -16.532091 6 C s
281 14.410636 11 C s 43 -13.753885 2 N s
252 -8.163960 10 C s 128 -6.056881 5 C py
198 5.844139 8 C s 14 5.282441 1 O s
72 5.291602 3 O s 103 4.703425 4 C py
Vector 191 Occ=0.000000D+00 E= 1.272383D+00
MO Center= 2.5D-02, 2.6D-01, 2.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.404462 13 O s 126 -7.475407 5 C s
194 -7.059267 8 C s 372 -6.633618 14 O s
155 6.467229 6 C s 198 -6.433237 8 C s
317 -5.066531 12 N pz 43 -4.880779 2 N s
252 4.710098 10 C s 14 4.605268 1 O s
Vector 192 Occ=0.000000D+00 E= 1.283116D+00
MO Center= -7.8D-01, -7.3D-01, -5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.115844 14 O s 343 -12.395901 13 O s
317 10.146638 12 N pz 10 -9.743676 1 O s
315 9.471835 12 N px 159 9.237281 6 C s
14 8.805625 1 O s 368 -8.368478 14 O s
259 -7.931866 10 C pz 256 -7.768489 10 C s
Vector 193 Occ=0.000000D+00 E= 1.293942D+00
MO Center= -2.6D-02, 1.4D+00, -2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 16.748225 10 C s 72 -12.698795 3 O s
68 9.074857 3 O s 45 8.443611 2 N py
343 7.098120 13 O s 103 -6.988640 4 C py
97 6.747664 4 C s 14 6.445781 1 O s
101 -6.141389 4 C s 223 -5.923252 9 O s
Vector 194 Occ=0.000000D+00 E= 1.297644D+00
MO Center= -1.5D-01, -8.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.286245 12 N s 343 -8.777120 13 O s
43 8.344268 2 N s 256 -7.258051 10 C s
159 7.125285 6 C s 252 -6.775861 10 C s
339 6.297467 13 O s 259 -5.403839 10 C pz
310 -5.289523 12 N s 281 5.072761 11 C s
Vector 195 Occ=0.000000D+00 E= 1.312838D+00
MO Center= 1.5D-01, -8.3D-02, 4.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 19.479063 11 C s 97 -15.301184 4 C s
252 -15.239402 10 C s 155 -12.292214 6 C s
72 -10.592279 3 O s 195 -10.061109 8 C px
126 9.265544 5 C s 223 8.714999 9 O s
314 8.098837 12 N s 343 -7.712441 13 O s
Vector 196 Occ=0.000000D+00 E= 1.324316D+00
MO Center= 1.3D-01, 5.7D-01, 2.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.202238 6 C s 155 -9.891106 6 C s
101 -8.642506 4 C s 314 8.016405 12 N s
43 7.879591 2 N s 72 -6.857716 3 O s
97 -6.763249 4 C s 194 6.121487 8 C s
281 -5.645976 11 C s 195 -5.113879 8 C px
Vector 197 Occ=0.000000D+00 E= 1.333802D+00
MO Center= -9.9D-02, -5.0D-01, 1.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.235928 8 C s 126 14.327277 5 C s
97 -12.593948 4 C s 130 -12.106832 5 C s
252 10.596173 10 C s 372 10.046192 14 O s
43 9.860537 2 N s 159 8.386741 6 C s
256 -8.342550 10 C s 343 -7.924817 13 O s
Vector 198 Occ=0.000000D+00 E= 1.339709D+00
MO Center= 4.2D-01, 5.6D-01, 4.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.016816 11 C s 194 -7.708017 8 C s
126 -7.016567 5 C s 198 5.641552 8 C s
223 4.974810 9 O s 372 4.842472 14 O s
43 4.650286 2 N s 130 -4.313674 5 C s
196 3.608526 8 C py 72 -3.240041 3 O s
Vector 199 Occ=0.000000D+00 E= 1.342331D+00
MO Center= 1.4D-01, 3.3D-01, 1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.073764 13 O s 256 11.724608 10 C s
72 -9.784345 3 O s 257 9.685180 10 C px
101 -9.583854 4 C s 372 -9.574706 14 O s
103 -9.425076 4 C py 259 9.305214 10 C pz
315 -8.632217 12 N px 161 8.479465 6 C py
Vector 200 Occ=0.000000D+00 E= 1.367728D+00
MO Center= 2.0D-02, 2.0D-01, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -21.304064 11 C s 97 20.885681 4 C s
314 9.433960 12 N s 99 -9.336561 4 C py
283 -7.665931 11 C py 343 -6.478241 13 O s
155 -5.772785 6 C s 198 5.465107 8 C s
339 5.345840 13 O s 252 5.184751 10 C s
Vector 201 Occ=0.000000D+00 E= 1.377472D+00
MO Center= 1.4D-01, 3.9D-01, 9.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.202296 6 C s 97 -8.376626 4 C s
159 -7.066741 6 C s 101 6.939509 4 C s
100 -6.027018 4 C pz 127 -5.577816 5 C px
129 -4.547283 5 C pz 99 -4.408315 4 C py
98 -4.270953 4 C px 194 -4.082653 8 C s
Vector 202 Occ=0.000000D+00 E= 1.383194D+00
MO Center= 5.1D-01, -4.0D-01, 3.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.715715 6 C s 97 12.425740 4 C s
126 -10.711792 5 C s 196 -6.860752 8 C py
43 -5.278279 2 N s 72 4.884002 3 O s
128 4.335722 5 C py 157 -3.944648 6 C py
158 -3.529651 6 C pz 68 -3.409548 3 O s
Vector 203 Occ=0.000000D+00 E= 1.404239D+00
MO Center= 1.5D-01, 5.1D-01, 1.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.840338 4 C s 159 9.689519 6 C s
281 -9.497109 11 C s 253 -6.399719 10 C px
314 6.200184 12 N s 283 6.121061 11 C py
157 -6.079088 6 C py 196 -5.670408 8 C py
256 -5.576920 10 C s 43 -5.519708 2 N s
Vector 204 Occ=0.000000D+00 E= 1.421306D+00
MO Center= 6.3D-01, 2.5D-01, 4.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.624643 6 C s 194 -11.571389 8 C s
281 8.476030 11 C s 196 -8.037140 8 C py
43 6.665882 2 N s 126 -6.662154 5 C s
198 6.221042 8 C s 223 -5.605939 9 O s
256 -5.186272 10 C s 157 -4.997092 6 C py
Vector 205 Occ=0.000000D+00 E= 1.449407D+00
MO Center= 3.3D-01, -1.7D-02, 3.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 24.455370 10 C s 281 -18.935955 11 C s
194 -13.049265 8 C s 97 10.999911 4 C s
126 -8.104799 5 C s 159 6.846305 6 C s
155 5.449992 6 C s 310 -4.643138 12 N s
132 4.265890 5 C py 248 -4.012813 10 C s
Vector 206 Occ=0.000000D+00 E= 1.463914D+00
MO Center= 1.8D-01, 5.5D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.405718 4 C s 155 11.944690 6 C s
281 -9.607392 11 C s 126 -6.883698 5 C s
159 -6.823589 6 C s 252 6.358873 10 C s
101 5.809477 4 C s 314 -5.797853 12 N s
194 -4.804197 8 C s 310 4.346740 12 N s
Vector 207 Occ=0.000000D+00 E= 1.475412D+00
MO Center= -4.3D-01, 5.3D-01, -5.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.138303 6 C s 101 -8.215619 4 C s
97 7.614011 4 C s 39 -5.512785 2 N s
314 -5.356863 12 N s 103 -4.991454 4 C py
343 4.973904 13 O s 281 -4.647038 11 C s
155 -4.329322 6 C s 194 -4.192506 8 C s
Vector 208 Occ=0.000000D+00 E= 1.492375D+00
MO Center= 1.3D-01, 7.0D-01, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -18.041589 11 C s 97 16.806040 4 C s
252 14.280438 10 C s 155 14.097362 6 C s
126 -12.716654 5 C s 194 -10.940188 8 C s
43 -7.032373 2 N s 99 -6.301042 4 C py
195 5.679268 8 C px 223 -5.524522 9 O s
Vector 209 Occ=0.000000D+00 E= 1.498504D+00
MO Center= -3.2D-03, 6.9D-01, 1.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 6.334204 11 C py 99 5.716973 4 C py
97 -5.318906 4 C s 126 -5.241323 5 C s
252 4.982610 10 C s 161 4.301830 6 C py
253 -4.194856 10 C px 310 -3.957651 12 N s
155 3.876419 6 C s 132 -3.831619 5 C py
Vector 210 Occ=0.000000D+00 E= 1.511440D+00
MO Center= -5.5D-01, 5.5D-01, -6.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 14.636183 11 C s 252 -6.945373 10 C s
97 -6.772013 4 C s 99 3.327225 4 C py
43 2.837644 2 N s 39 2.745893 2 N s
198 2.738653 8 C s 100 2.706627 4 C pz
254 -2.563246 10 C py 130 -2.514968 5 C s
Vector 211 Occ=0.000000D+00 E= 1.527070D+00
MO Center= 4.1D-03, -1.1D-01, 1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.471752 5 C s 155 -7.667666 6 C s
97 -6.889811 4 C s 223 6.172255 9 O s
198 6.073418 8 C s 130 -4.112440 5 C s
195 -3.988265 8 C px 43 3.540371 2 N s
132 3.432111 5 C py 103 -3.216118 4 C py
Vector 212 Occ=0.000000D+00 E= 1.547124D+00
MO Center= -2.9D-01, -8.6D-01, 2.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.376490 4 C s 283 -9.020430 11 C py
159 -8.664985 6 C s 155 7.057554 6 C s
99 -6.299733 4 C py 198 -5.757663 8 C s
39 -5.321736 2 N s 100 -5.047781 4 C pz
194 -4.840633 8 C s 253 4.836851 10 C px
Vector 213 Occ=0.000000D+00 E= 1.579169D+00
MO Center= 4.9D-01, 7.2D-01, 6.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.520290 5 C s 198 6.387268 8 C s
314 -3.976132 12 N s 101 3.482226 4 C s
281 3.285263 11 C s 194 3.086844 8 C s
257 -2.975499 10 C px 132 2.897502 5 C py
390 -2.805481 15 H s 160 2.735036 6 C px
Vector 214 Occ=0.000000D+00 E= 1.597572D+00
MO Center= 4.8D-01, -1.4D-01, 4.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.556627 6 C s 194 -10.708235 8 C s
126 -9.471577 5 C s 196 -4.617879 8 C py
39 4.284960 2 N s 157 -4.084528 6 C py
254 3.959399 10 C py 281 -3.177632 11 C s
100 2.880994 4 C pz 314 2.870568 12 N s
Vector 215 Occ=0.000000D+00 E= 1.620831D+00
MO Center= 1.4D-01, 8.2D-01, 4.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.688589 6 C s 281 -6.451375 11 C s
252 6.031156 10 C s 256 -3.900910 10 C s
101 -3.824682 4 C s 254 3.692183 10 C py
194 -3.624459 8 C s 223 -3.341332 9 O s
310 3.350018 12 N s 195 3.181644 8 C px
Vector 216 Occ=0.000000D+00 E= 1.668507D+00
MO Center= -5.2D-01, 7.1D-01, -6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.246441 2 N s 198 -3.443592 8 C s
194 3.083454 8 C s 159 2.781661 6 C s
130 2.542761 5 C s 254 -2.518958 10 C py
41 -2.455501 2 N py 100 2.164020 4 C pz
252 -2.135687 10 C s 310 -2.142919 12 N s
Vector 217 Occ=0.000000D+00 E= 1.678872D+00
MO Center= 1.1D+00, -4.3D-01, 6.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.454309 6 C s 200 -4.032138 8 C py
256 -3.795323 10 C s 281 -3.481272 11 C s
257 -3.337423 10 C px 253 3.149441 10 C px
314 -3.027850 12 N s 39 2.907117 2 N s
198 -2.736665 8 C s 170 -2.675407 6 C dxy
Vector 218 Occ=0.000000D+00 E= 1.697273D+00
MO Center= 3.4D-01, -7.4D-01, 2.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.320911 11 C s 310 -9.893810 12 N s
155 -8.681145 6 C s 126 8.599479 5 C s
39 -7.483336 2 N s 254 -7.449041 10 C py
194 7.397998 8 C s 312 -5.339199 12 N py
252 -4.046733 10 C s 100 -3.586600 4 C pz
Vector 219 Occ=0.000000D+00 E= 1.702098D+00
MO Center= 1.4D-01, 4.3D-01, -6.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -5.128186 11 C s 39 4.717247 2 N s
155 4.066824 6 C s 42 4.002583 2 N pz
99 -3.694442 4 C py 159 2.679818 6 C s
103 -2.642103 4 C py 101 -2.499257 4 C s
100 2.458741 4 C pz 131 -2.315407 5 C px
Vector 220 Occ=0.000000D+00 E= 1.728817D+00
MO Center= -1.2D-01, -8.3D-01, 1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.329170 11 C py 99 6.129680 4 C py
97 -5.364375 4 C s 281 4.481790 11 C s
196 -3.926036 8 C py 198 -3.560739 8 C s
253 -3.428637 10 C px 310 -3.366486 12 N s
223 -2.955269 9 O s 252 2.617099 10 C s
Vector 221 Occ=0.000000D+00 E= 1.756474D+00
MO Center= 2.8D-01, -2.8D-01, 1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.453700 6 C s 101 -4.283509 4 C s
41 -3.422840 2 N py 100 3.306454 4 C pz
103 -3.246248 4 C py 194 -3.114678 8 C s
310 3.112519 12 N s 126 -2.593430 5 C s
252 2.544581 10 C s 131 -2.106520 5 C px
Vector 222 Occ=0.000000D+00 E= 1.791362D+00
MO Center= 1.2D-01, -1.4D+00, 5.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -3.814045 14 O s 310 3.794226 12 N s
311 -3.654644 12 N px 313 -3.609444 12 N pz
339 3.195666 13 O s 252 3.063773 10 C s
39 2.753140 2 N s 281 -2.689404 11 C s
43 -2.546371 2 N s 314 -2.520251 12 N s
Vector 223 Occ=0.000000D+00 E= 1.806442D+00
MO Center= -5.7D-01, 9.2D-01, -5.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.241985 2 N pz 10 4.089383 1 O s
281 -4.037802 11 C s 99 -3.974906 4 C py
126 -3.711162 5 C s 155 3.451050 6 C s
41 2.948987 2 N py 68 -2.840966 3 O s
43 2.802447 2 N s 252 2.385327 10 C s
Vector 224 Occ=0.000000D+00 E= 1.821437D+00
MO Center= -5.6D-01, 4.5D-01, -7.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.171672 2 N py 252 3.967760 10 C s
68 -3.946608 3 O s 43 -3.260683 2 N s
42 2.756847 2 N pz 10 2.604877 1 O s
101 2.311453 4 C s 14 2.078843 1 O s
100 -1.891777 4 C pz 283 1.862597 11 C py
Vector 225 Occ=0.000000D+00 E= 1.838868D+00
MO Center= -2.2D-01, 1.1D+00, -2.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.224283 12 N s 256 -5.672999 10 C s
126 -5.222989 5 C s 310 -4.878262 12 N s
97 -4.531956 4 C s 39 3.904168 2 N s
155 3.875408 6 C s 198 3.177301 8 C s
142 -2.919698 5 C dxz 257 -2.787612 10 C px
Vector 226 Occ=0.000000D+00 E= 1.847270D+00
MO Center= -2.3D-01, -3.4D-01, -8.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.041534 2 N s 43 -6.999826 2 N s
310 6.836103 12 N s 314 -6.658877 12 N s
159 -6.393863 6 C s 256 5.942850 10 C s
101 3.851045 4 C s 283 3.638104 11 C py
198 -3.359745 8 C s 97 -3.195340 4 C s
Vector 227 Occ=0.000000D+00 E= 1.877489D+00
MO Center= 1.0D-01, 1.5D-01, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.634994 2 N s 310 -4.772499 12 N s
155 -3.449317 6 C s 159 -3.313946 6 C s
43 -3.243225 2 N s 172 -2.828944 6 C dyy
194 -2.811014 8 C s 339 2.796120 13 O s
101 2.736553 4 C s 142 2.592150 5 C dxz
Vector 228 Occ=0.000000D+00 E= 1.886076D+00
MO Center= -5.5D-01, 7.3D-02, -3.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.571978 12 N s 99 -6.426027 4 C py
283 -6.187433 11 C py 97 5.998296 4 C s
281 -5.463739 11 C s 314 -4.814096 12 N s
155 4.402231 6 C s 159 -4.179501 6 C s
256 3.867799 10 C s 39 2.687293 2 N s
Vector 229 Occ=0.000000D+00 E= 1.898435D+00
MO Center= 8.6D-02, -4.5D-01, 4.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -5.612736 11 C py 97 5.151582 4 C s
310 -4.049929 12 N s 252 -3.786211 10 C s
198 3.356512 8 C s 99 -3.246458 4 C py
39 -3.018593 2 N s 130 -2.697906 5 C s
253 2.311671 10 C px 115 -2.225473 4 C dyz
Vector 230 Occ=0.000000D+00 E= 1.911792D+00
MO Center= 1.2D-01, 5.1D-02, -3.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.050319 2 N s 310 -5.949643 12 N s
256 -5.044998 10 C s 314 4.860753 12 N s
257 -3.593005 10 C px 161 -3.531153 6 C py
200 -3.178251 8 C py 43 -2.972296 2 N s
223 2.669477 9 O s 287 2.650779 11 C py
Vector 231 Occ=0.000000D+00 E= 1.939707D+00
MO Center= -1.8D-01, 8.0D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.792933 2 N s 314 -4.819490 12 N s
97 -4.760922 4 C s 115 -3.607001 4 C dyz
252 3.523607 10 C s 310 3.210879 12 N s
389 3.221067 15 H s 144 -3.000420 5 C dyz
112 -2.959924 4 C dxy 256 2.899667 10 C s
Vector 232 Occ=0.000000D+00 E= 1.958332D+00
MO Center= -4.5D-02, 1.2D-01, 3.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.830711 4 C s 283 -7.689730 11 C py
99 -5.756494 4 C py 281 -4.336278 11 C s
253 3.962101 10 C px 143 3.285600 5 C dyy
43 -3.177425 2 N s 155 2.998816 6 C s
389 -2.858376 15 H s 122 2.670785 5 C s
Vector 233 Occ=0.000000D+00 E= 2.076064D+00
MO Center= 4.9D-01, -1.2D+00, 6.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.580334 12 N s 198 -3.714599 8 C s
298 3.429182 11 C dyy 194 -2.775078 8 C s
253 2.643159 10 C px 130 2.496170 5 C s
248 -2.465546 10 C s 266 -2.401450 10 C dxx
151 -2.317845 6 C s 223 -2.329254 9 O s
Vector 234 Occ=0.000000D+00 E= 2.090074D+00
MO Center= 6.1D-01, 7.3D-02, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.648931 2 N s 122 3.642417 5 C s
298 3.573909 11 C dyy 143 3.295038 5 C dyy
151 -3.034532 6 C s 93 -2.962094 4 C s
169 -2.865905 6 C dxx 389 -2.619252 15 H s
212 2.429431 8 C dyz 176 2.390742 7 H s
Vector 235 Occ=0.000000D+00 E= 2.099920D+00
MO Center= -6.3D-01, 1.4D+00, -9.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -6.426500 10 C s 281 6.307998 11 C s
126 6.121302 5 C s 97 -4.872702 4 C s
194 4.415762 8 C s 155 -3.893203 6 C s
310 -3.558127 12 N s 176 -3.027556 7 H s
198 2.995272 8 C s 254 -2.928054 10 C py
Vector 236 Occ=0.000000D+00 E= 2.123654D+00
MO Center= -1.0D-02, -1.5D+00, 3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.749036 10 C s 281 -4.103567 11 C s
254 3.105536 10 C py 194 -3.057781 8 C s
126 -2.469172 5 C s 97 2.298254 4 C s
155 2.251875 6 C s 314 1.937168 12 N s
39 1.892222 2 N s 198 1.892404 8 C s
Vector 237 Occ=0.000000D+00 E= 2.216641D+00
MO Center= -3.6D-01, -1.7D-01, -1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 8.007159 10 C s 198 -7.092909 8 C s
257 5.121182 10 C px 143 4.788664 5 C dyy
389 -4.717742 15 H s 310 4.452676 12 N s
259 4.110365 10 C pz 130 3.442496 5 C s
287 -3.379097 11 C py 176 3.349591 7 H s
Vector 238 Occ=0.000000D+00 E= 2.243532D+00
MO Center= -9.5D-02, 2.2D-01, -1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 6.381047 7 H s 143 6.184023 5 C dyy
389 -5.463384 15 H s 171 -5.235096 6 C dxz
281 4.817877 11 C s 151 -4.734999 6 C s
122 4.466125 5 C s 169 -4.275696 6 C dxx
310 -4.160023 12 N s 174 -3.376350 6 C dzz
Vector 239 Occ=0.000000D+00 E= 2.286810D+00
MO Center= -4.0D-01, 1.9D-01, -3.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.902922 7 H s 389 -3.632989 15 H s
143 3.493799 5 C dyy 314 -3.505372 12 N s
155 3.484564 6 C s 171 -3.245914 6 C dxz
126 -3.024073 5 C s 169 -2.659761 6 C dxx
151 -2.482503 6 C s 194 -2.313404 8 C s
Vector 240 Occ=0.000000D+00 E= 2.314505D+00
MO Center= -4.5D-01, -1.5D-01, -2.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.912618 2 N s 143 -2.364985 5 C dyy
114 2.215817 4 C dyy 122 -2.201452 5 C s
93 2.145972 4 C s 298 -2.136257 11 C dyy
296 2.058636 11 C dxy 151 2.036154 6 C s
248 2.032606 10 C s 389 1.978825 15 H s
Vector 241 Occ=0.000000D+00 E= 2.382298D+00
MO Center= 1.6D-01, -8.3D-01, 2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -3.724837 12 N s 298 3.697974 11 C dyy
195 -3.337722 8 C px 283 3.239240 11 C py
159 3.201970 6 C s 99 2.992076 4 C py
266 -2.999156 10 C dxx 97 -2.919014 4 C s
281 2.847028 11 C s 93 -2.440022 4 C s
Vector 242 Occ=0.000000D+00 E= 2.427057D+00
MO Center= 2.5D-01, -1.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.793011 6 C s 176 6.045342 7 H s
389 -5.394432 15 H s 170 -5.049905 6 C dxy
298 -4.975022 11 C dyy 126 -4.718165 5 C s
171 -4.689030 6 C dxz 209 -4.619148 8 C dxy
39 4.448874 2 N s 143 4.422601 5 C dyy
Vector 243 Occ=0.000000D+00 E= 2.495867D+00
MO Center= -3.1D-01, -1.1D+00, 1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 5.845786 12 N s 314 -5.669451 12 N s
368 -5.039860 14 O s 339 -4.828993 13 O s
68 -3.924450 3 O s 223 -3.584117 9 O s
39 2.850359 2 N s 194 2.453503 8 C s
252 2.415040 10 C s 312 -2.262393 12 N py
Vector 244 Occ=0.000000D+00 E= 2.509830D+00
MO Center= -4.9D-01, 1.2D+00, -8.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.082896 2 N s 68 -6.410158 3 O s
310 -4.761808 12 N s 10 -4.533330 1 O s
97 -3.711911 4 C s 101 -3.694250 4 C s
281 3.668737 11 C s 159 3.547563 6 C s
70 3.394883 3 O py 339 3.225757 13 O s
Vector 245 Occ=0.000000D+00 E= 2.520647D+00
MO Center= -4.7D-02, 9.9D-01, -3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.296035 7 H s 39 3.108657 2 N s
143 2.796685 5 C dyy 252 -2.774015 10 C s
126 2.727142 5 C s 389 -2.735882 15 H s
10 -2.608244 1 O s 113 -2.583532 4 C dxz
170 -2.548013 6 C dxy 171 -2.493886 6 C dxz
Vector 246 Occ=0.000000D+00 E= 2.537219D+00
MO Center= 6.8D-01, -9.4D-01, 4.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -5.316357 14 O s 159 5.278724 6 C s
256 -5.235299 10 C s 223 4.979157 9 O s
155 -4.627241 6 C s 209 4.139613 8 C dxy
257 -3.594567 10 C px 200 -3.281872 8 C py
170 3.119946 6 C dxy 389 3.023665 15 H s
Vector 247 Occ=0.000000D+00 E= 2.559941D+00
MO Center= 1.4D-01, -1.2D+00, 2.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.212707 13 O s 223 -6.018234 9 O s
10 5.319050 1 O s 281 -5.165813 11 C s
313 -4.796576 12 N pz 97 4.222233 4 C s
155 4.146312 6 C s 195 4.136812 8 C px
368 -4.094769 14 O s 99 -3.832687 4 C py
Vector 248 Occ=0.000000D+00 E= 2.571956D+00
MO Center= -7.1D-01, 9.1D-01, -1.1D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.346770 1 O s 159 6.639839 6 C s
68 -5.951036 3 O s 41 5.773102 2 N py
101 -4.580098 4 C s 42 4.356585 2 N pz
339 -3.861301 13 O s 13 3.585002 1 O pz
99 -3.572796 4 C py 72 -3.227637 3 O s
Vector 249 Occ=0.000000D+00 E= 2.597746D+00
MO Center= 7.0D-01, -1.3D+00, 5.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -7.434492 9 O s 159 6.830708 6 C s
256 -3.887181 10 C s 368 3.766737 14 O s
101 -3.553672 4 C s 194 3.497291 8 C s
190 3.358118 8 C s 200 -3.180138 8 C py
252 3.136388 10 C s 225 -2.881108 9 O py
Vector 250 Occ=0.000000D+00 E= 2.681815D+00
MO Center= -1.6D-01, -1.7D+00, 4.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.572597 12 N s 97 3.289844 4 C s
281 -3.187345 11 C s 343 -3.070896 13 O s
372 -2.735615 14 O s 256 -2.512882 10 C s
326 2.470330 12 N dxz 43 -2.412665 2 N s
368 2.317477 14 O s 99 -2.027025 4 C py
Vector 251 Occ=0.000000D+00 E= 2.689626D+00
MO Center= -7.9D-01, 2.0D+00, -1.3D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.874183 2 N s 57 3.481358 2 N dyz
314 3.263696 12 N s 14 -3.180061 1 O s
72 -2.642131 3 O s 68 2.024803 3 O s
115 -1.899783 4 C dyz 54 1.841911 2 N dxy
114 -1.800281 4 C dyy 343 -1.774446 13 O s
Vector 252 Occ=0.000000D+00 E= 2.747666D+00
MO Center= 5.9D-01, 3.1D-01, 7.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.813561 8 C s 130 -3.810497 5 C s
252 3.205597 10 C s 283 3.189602 11 C py
97 -2.842086 4 C s 39 2.352147 2 N s
310 -2.349591 12 N s 99 2.016062 4 C py
372 1.900919 14 O s 314 -1.761697 12 N s
Vector 253 Occ=0.000000D+00 E= 2.824096D+00
MO Center= 6.8D-01, 6.0D-01, 6.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.122379 2 N s 97 -2.622895 4 C s
223 2.101634 9 O s 159 -2.019703 6 C s
283 1.891659 11 C py 310 -1.889582 12 N s
314 -1.752001 12 N s 389 -1.666731 15 H s
198 1.647246 8 C s 101 1.571456 4 C s
Vector 254 Occ=0.000000D+00 E= 2.862706D+00
MO Center= 8.0D-01, 1.3D+00, 9.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.403797 7 H s 223 -4.011952 9 O s
155 3.815551 6 C s 97 -3.425560 4 C s
389 2.981271 15 H s 195 2.952298 8 C px
283 2.842859 11 C py 99 2.439617 4 C py
196 -2.358210 8 C py 159 2.328316 6 C s
Vector 255 Occ=0.000000D+00 E= 2.912098D+00
MO Center= 6.7D-01, 4.6D-01, 6.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.211445 5 C s 155 -5.566772 6 C s
128 -3.650271 5 C py 156 2.565867 6 C px
389 2.279272 15 H s 97 -2.211681 4 C s
252 -2.025422 10 C s 198 -1.935738 8 C s
158 1.876292 6 C pz 314 -1.829888 12 N s
Vector 256 Occ=0.000000D+00 E= 2.934391D+00
MO Center= -5.9D-02, 1.7D-01, 6.2D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.048704 6 C s 281 -5.018042 11 C s
126 -3.440525 5 C s 99 -2.444745 4 C py
176 2.417148 7 H s 389 -2.334855 15 H s
143 2.208652 5 C dyy 161 2.126184 6 C py
151 -2.115533 6 C s 223 -2.070777 9 O s
Vector 257 Occ=0.000000D+00 E= 2.947711D+00
MO Center= 4.7D-01, 2.4D-01, 4.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.039518 6 C s 314 2.987279 12 N s
126 -2.558670 5 C s 156 -1.726500 6 C px
158 -1.575133 6 C pz 223 -1.564378 9 O s
176 1.517934 7 H s 159 -1.504034 6 C s
101 1.458067 4 C s 195 1.369511 8 C px
Vector 258 Occ=0.000000D+00 E= 2.977018D+00
MO Center= 5.9D-01, 3.4D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.080535 6 C s 256 4.628758 10 C s
159 -4.439286 6 C s 126 -3.713246 5 C s
200 2.606529 8 C py 252 2.442937 10 C s
287 -2.422933 11 C py 194 -2.404013 8 C s
389 -2.391206 15 H s 314 -2.314633 12 N s
Vector 259 Occ=0.000000D+00 E= 3.048998D+00
MO Center= -2.3D-02, 1.6D-01, 2.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.732405 5 C s 155 -1.916164 6 C s
314 1.861449 12 N s 252 -1.616356 10 C s
343 -1.587519 13 O s 122 -1.527905 5 C s
97 -1.382232 4 C s 41 1.350205 2 N py
389 1.326530 15 H s 339 1.199039 13 O s
Vector 260 Occ=0.000000D+00 E= 3.079648D+00
MO Center= 4.3D-01, 5.3D-01, 4.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.839868 5 C s 155 -4.236020 6 C s
43 3.294529 2 N s 198 3.262059 8 C s
314 3.133185 12 N s 128 -2.448087 5 C py
10 2.420971 1 O s 97 -2.387254 4 C s
310 -2.065145 12 N s 122 -1.955463 5 C s
Vector 261 Occ=0.000000D+00 E= 3.098881D+00
MO Center= 4.0D-01, 4.9D-01, 3.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.538780 10 C s 159 3.470519 6 C s
155 2.949084 6 C s 39 2.306358 2 N s
281 -2.183506 11 C s 101 -2.075256 4 C s
14 -1.779711 1 O s 10 1.567518 1 O s
368 1.530139 14 O s 200 -1.521784 8 C py
Vector 262 Occ=0.000000D+00 E= 3.133394D+00
MO Center= -1.3D-01, 2.1D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.512816 6 C s 101 3.346630 4 C s
43 -2.995686 2 N s 14 2.840805 1 O s
97 -2.826714 4 C s 372 2.492948 14 O s
10 -1.972859 1 O s 267 1.881191 10 C dxy
155 1.789465 6 C s 277 1.714383 11 C s
Vector 263 Occ=0.000000D+00 E= 3.149657D+00
MO Center= 5.6D-01, -1.5D-01, 3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.061249 9 O s 198 6.283876 8 C s
155 -6.196558 6 C s 126 4.685653 5 C s
372 3.962520 14 O s 130 -3.721393 5 C s
101 2.868265 4 C s 194 2.834862 8 C s
195 -2.785067 8 C px 159 -2.754955 6 C s
Vector 264 Occ=0.000000D+00 E= 3.163272D+00
MO Center= 5.2D-01, -8.9D-01, 6.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.633536 12 N s 343 -6.152188 13 O s
339 5.792388 13 O s 223 4.812010 9 O s
198 3.955093 8 C s 126 3.406439 5 C s
281 2.836827 11 C s 256 -2.813774 10 C s
101 2.573645 4 C s 155 -2.467924 6 C s
Vector 265 Occ=0.000000D+00 E= 3.180817D+00
MO Center= -7.3D-02, 4.6D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.932961 6 C s 314 -3.663088 12 N s
126 -3.296597 5 C s 194 -2.740867 8 C s
283 -2.656444 11 C py 72 2.366885 3 O s
368 -2.242015 14 O s 372 2.088375 14 O s
99 -1.913778 4 C py 128 1.888950 5 C py
Vector 266 Occ=0.000000D+00 E= 3.209288D+00
MO Center= -2.0D-01, 7.2D-02, -3.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.904930 2 N s 72 -7.350362 3 O s
101 -6.561722 4 C s 314 -5.644933 12 N s
368 -5.331160 14 O s 103 -5.284502 4 C py
68 5.097479 3 O s 372 5.108780 14 O s
223 4.751374 9 O s 10 4.709746 1 O s
Vector 267 Occ=0.000000D+00 E= 3.232911D+00
MO Center= -4.8D-01, 9.7D-01, -9.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.456499 1 O s 10 -8.910287 1 O s
43 -6.733126 2 N s 72 -6.044882 3 O s
45 5.682280 2 N py 198 -4.812207 8 C s
46 4.191547 2 N pz 314 -3.626409 12 N s
343 3.313986 13 O s 285 2.913925 11 C s
Vector 268 Occ=0.000000D+00 E= 3.238492D+00
MO Center= 2.0D-01, 1.3D+00, -3.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.928185 3 O s 101 6.466054 4 C s
159 -6.370711 6 C s 68 -5.970027 3 O s
103 5.018457 4 C py 45 -4.529115 2 N py
43 -4.466446 2 N s 194 4.149290 8 C s
155 -3.835927 6 C s 131 3.546760 5 C px
Vector 269 Occ=0.000000D+00 E= 3.252851D+00
MO Center= -1.2D-01, -8.0D-01, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -10.065065 14 O s 343 9.161181 13 O s
368 7.120755 14 O s 339 -6.137685 13 O s
317 -5.880033 12 N pz 315 -5.107222 12 N px
14 -4.917799 1 O s 10 4.421010 1 O s
159 -3.943938 6 C s 198 -3.485358 8 C s
Vector 270 Occ=0.000000D+00 E= 3.261986D+00
MO Center= 1.8D-01, -5.0D-02, 1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.698147 14 O s 72 6.932276 3 O s
223 -5.943176 9 O s 343 -5.921518 13 O s
68 -5.729679 3 O s 368 -5.749958 14 O s
14 -5.604796 1 O s 10 4.902282 1 O s
339 4.595168 13 O s 45 -4.060394 2 N py
Vector 271 Occ=0.000000D+00 E= 3.263496D+00
MO Center= -5.6D-02, -3.0D-01, 2.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.248705 12 N s 43 9.012597 2 N s
72 -7.909396 3 O s 343 -7.802248 13 O s
159 7.021159 6 C s 101 -6.312208 4 C s
339 6.177496 13 O s 68 5.381705 3 O s
368 3.893001 14 O s 256 -3.611251 10 C s
Vector 272 Occ=0.000000D+00 E= 3.291918D+00
MO Center= 6.3D-01, 6.1D-01, 5.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.168284 9 O s 252 -5.721884 10 C s
198 4.785932 8 C s 72 3.520386 3 O s
97 3.246586 4 C s 68 -2.749940 3 O s
195 -2.670277 8 C px 43 -2.507845 2 N s
101 2.459607 4 C s 130 -2.422437 5 C s
Vector 273 Occ=0.000000D+00 E= 3.302371D+00
MO Center= -6.6D-03, 5.5D-03, 1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.286897 13 O s 72 -6.047261 3 O s
314 -5.332723 12 N s 198 -4.966703 8 C s
68 4.341559 3 O s 256 4.257577 10 C s
259 4.129579 10 C pz 372 -4.014072 14 O s
315 -3.892652 12 N px 317 -3.890632 12 N pz
Vector 274 Occ=0.000000D+00 E= 3.335910D+00
MO Center= 3.6D-01, 3.7D-01, 3.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.798157 9 O s 252 -4.413541 10 C s
126 3.474979 5 C s 159 -3.327386 6 C s
195 -3.054053 8 C px 10 -2.684970 1 O s
372 -2.341015 14 O s 368 2.318831 14 O s
43 -2.303480 2 N s 314 2.015443 12 N s
Vector 275 Occ=0.000000D+00 E= 3.345324D+00
MO Center= 3.1D-01, 7.2D-01, 4.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -3.933923 10 C s 194 3.621182 8 C s
198 -2.354514 8 C s 130 2.162321 5 C s
372 -2.146526 14 O s 281 -1.847993 11 C s
314 1.835527 12 N s 126 1.822663 5 C s
368 1.784444 14 O s 298 -1.766621 11 C dyy
Vector 276 Occ=0.000000D+00 E= 3.364527D+00
MO Center= 3.6D-01, 2.7D-01, 4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.425875 4 C s 43 -2.990818 2 N s
159 2.455301 6 C s 126 -2.398527 5 C s
14 2.371645 1 O s 314 2.096757 12 N s
93 -1.938778 4 C s 176 1.943966 7 H s
194 -1.861019 8 C s 45 1.554636 2 N py
Vector 277 Occ=0.000000D+00 E= 3.382151D+00
MO Center= 4.5D-01, 8.6D-01, 4.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.171209 6 C s 194 -6.186216 8 C s
281 -4.482136 11 C s 97 4.219875 4 C s
128 4.106362 5 C py 198 3.403179 8 C s
126 -3.334949 5 C s 99 -2.955675 4 C py
157 -2.819672 6 C py 256 -2.823267 10 C s
Vector 278 Occ=0.000000D+00 E= 3.406798D+00
MO Center= 5.4D-01, 6.3D-01, 6.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.059547 5 C s 159 -6.261938 6 C s
256 5.053641 10 C s 343 4.532769 13 O s
339 -3.375708 13 O s 259 3.109414 10 C pz
314 -3.104723 12 N s 257 2.955341 10 C px
194 2.898222 8 C s 200 2.831985 8 C py
Vector 279 Occ=0.000000D+00 E= 3.452894D+00
MO Center= 9.8D-01, 3.6D-01, 8.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.969533 6 C s 126 5.711010 5 C s
194 4.653188 8 C s 97 -3.558401 4 C s
252 -3.435126 10 C s 281 2.488568 11 C s
156 2.375528 6 C px 128 -2.342242 5 C py
158 2.163369 6 C pz 310 2.111827 12 N s
Vector 280 Occ=0.000000D+00 E= 3.468962D+00
MO Center= 8.2D-01, -4.2D-02, 6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.782769 6 C s 339 -2.775134 13 O s
97 2.589311 4 C s 101 -2.155693 4 C s
157 -1.836644 6 C py 343 1.829107 13 O s
212 -1.713496 8 C dyz 252 -1.672858 10 C s
161 1.570062 6 C py 368 1.572707 14 O s
Vector 281 Occ=0.000000D+00 E= 3.487871D+00
MO Center= 3.0D-01, 1.4D-01, 3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.829222 6 C s 97 2.718439 4 C s
252 -2.536666 10 C s 39 -2.050045 2 N s
68 2.004867 3 O s 126 -1.689893 5 C s
122 1.675672 5 C s 281 1.657577 11 C s
194 -1.601695 8 C s 266 -1.392017 10 C dxx
Vector 282 Occ=0.000000D+00 E= 3.516500D+00
MO Center= 4.9D-01, 1.8D-01, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.765633 11 C s 310 -3.319444 12 N s
194 -2.775334 8 C s 101 -2.558531 4 C s
254 -2.533076 10 C py 159 2.491721 6 C s
339 2.465221 13 O s 223 -2.319979 9 O s
209 -2.181358 8 C dxy 190 1.848558 8 C s
Vector 283 Occ=0.000000D+00 E= 3.525173D+00
MO Center= 6.4D-01, 4.1D-01, 5.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.426018 6 C s 252 -5.335149 10 C s
101 -4.409603 4 C s 97 2.880349 4 C s
39 -2.587602 2 N s 194 -2.232551 8 C s
314 2.087004 12 N s 209 -1.983535 8 C dxy
170 -1.963545 6 C dxy 195 -1.868509 8 C px
Vector 284 Occ=0.000000D+00 E= 3.546016D+00
MO Center= 1.1D-01, 9.9D-01, 2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.081941 5 C s 252 -3.620360 10 C s
100 -3.429858 4 C pz 281 3.430341 11 C s
98 -2.995924 4 C px 97 -2.796208 4 C s
129 -2.047341 5 C pz 389 -2.002705 15 H s
282 1.937782 11 C px 283 -1.733853 11 C py
Vector 285 Occ=0.000000D+00 E= 3.560781D+00
MO Center= 7.1D-01, 1.3D-01, 5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.369417 11 C s 97 -4.542580 4 C s
194 3.838590 8 C s 195 -3.266919 8 C px
252 -3.245629 10 C s 253 -3.145373 10 C px
256 -2.631782 10 C s 283 2.630197 11 C py
254 -2.393228 10 C py 99 2.276978 4 C py
Vector 286 Occ=0.000000D+00 E= 3.575823D+00
MO Center= 3.6D-01, 2.9D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.452448 4 C s 126 -6.153248 5 C s
155 4.426965 6 C s 281 -4.303781 11 C s
128 3.582649 5 C py 194 -3.344475 8 C s
159 2.829752 6 C s 156 -2.604509 6 C px
256 -2.426259 10 C s 257 -2.419832 10 C px
Vector 287 Occ=0.000000D+00 E= 3.604051D+00
MO Center= 2.0D-01, 1.1D-01, 1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.066572 11 C s 97 -5.359698 4 C s
194 4.667603 8 C s 252 -3.264235 10 C s
99 3.033008 4 C py 155 -2.773975 6 C s
283 2.780017 11 C py 198 -2.484506 8 C s
257 2.180715 10 C px 159 -2.139291 6 C s
Vector 288 Occ=0.000000D+00 E= 3.633018D+00
MO Center= -6.5D-02, 5.5D-01, -2.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.898803 8 C s 252 -3.510106 10 C s
155 -2.867223 6 C s 314 2.741170 12 N s
253 -2.140940 10 C px 159 1.630161 6 C s
343 -1.578957 13 O s 99 1.531734 4 C py
256 -1.432358 10 C s 389 1.381347 15 H s
Vector 289 Occ=0.000000D+00 E= 3.642156D+00
MO Center= 5.1D-01, 7.8D-01, 6.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.819250 6 C s 161 -2.711945 6 C py
281 2.574970 11 C s 198 -2.382242 8 C s
159 2.295484 6 C s 126 -2.053069 5 C s
130 2.044857 5 C s 128 1.955111 5 C py
158 -1.804212 6 C pz 200 -1.787868 8 C py
Vector 290 Occ=0.000000D+00 E= 3.663917D+00
MO Center= 2.0D-01, 6.6D-03, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.905679 4 C s 281 -4.620166 11 C s
198 -3.075777 8 C s 99 -2.839178 4 C py
194 2.295051 8 C s 196 2.256512 8 C py
130 2.236964 5 C s 159 -2.224857 6 C s
157 2.093073 6 C py 283 -1.923968 11 C py
Vector 291 Occ=0.000000D+00 E= 3.678282D+00
MO Center= 1.3D-01, 2.6D-01, 2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.539421 10 C s 281 -5.997497 11 C s
194 -5.941880 8 C s 97 4.750135 4 C s
126 -3.282832 5 C s 155 3.197386 6 C s
254 2.411157 10 C py 172 -2.365849 6 C dyy
122 2.241102 5 C s 389 -2.197520 15 H s
Vector 292 Occ=0.000000D+00 E= 3.695704D+00
MO Center= 2.7D-01, 4.1D-01, 2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.823817 11 C s 176 -2.758939 7 H s
254 -2.703163 10 C py 314 -2.329021 12 N s
253 2.269193 10 C px 151 2.237027 6 C s
310 -2.166666 12 N s 122 -2.120343 5 C s
389 2.030599 15 H s 169 1.917158 6 C dxx
Vector 293 Occ=0.000000D+00 E= 3.731107D+00
MO Center= 4.3D-01, 3.4D-01, 4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.855353 4 C s 281 -4.657517 11 C s
252 4.006671 10 C s 159 -3.488454 6 C s
283 -3.464276 11 C py 126 -3.286358 5 C s
256 2.903644 10 C s 155 2.824819 6 C s
99 -2.624069 4 C py 267 2.590451 10 C dxy
Vector 294 Occ=0.000000D+00 E= 3.796155D+00
MO Center= -1.4D-01, 4.9D-01, -2.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 4.024742 15 H s 256 3.764801 10 C s
159 -3.591429 6 C s 143 -3.359942 5 C dyy
161 3.186400 6 C py 200 3.095158 8 C py
257 3.040966 10 C px 115 -2.442148 4 C dyz
283 -2.362149 11 C py 126 2.253231 5 C s
Vector 295 Occ=0.000000D+00 E= 3.807594D+00
MO Center= 4.6D-01, 9.5D-02, 4.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.792142 4 C s 194 -4.397946 8 C s
283 -4.200966 11 C py 99 -3.545654 4 C py
155 3.151526 6 C s 267 2.832945 10 C dxy
281 -2.600887 11 C s 156 -2.443473 6 C px
253 2.434621 10 C px 211 2.282246 8 C dyy
Vector 296 Occ=0.000000D+00 E= 3.818888D+00
MO Center= -7.4D-02, 5.1D-01, 1.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.450974 11 C s 155 3.096943 6 C s
176 3.004355 7 H s 198 2.965830 8 C s
151 -2.905713 6 C s 252 -2.744451 10 C s
126 -2.524710 5 C s 130 -2.228214 5 C s
99 2.177359 4 C py 97 -2.059915 4 C s
Vector 297 Occ=0.000000D+00 E= 3.861144D+00
MO Center= 2.2D-01, 6.4D-01, 2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.079000 6 C s 114 -2.592655 4 C dyy
283 2.568231 11 C py 159 -2.547946 6 C s
101 2.425648 4 C s 277 2.064771 11 C s
95 2.051772 4 C py 209 2.041995 8 C dxy
298 1.987017 11 C dyy 72 1.885501 3 O s
Vector 298 Occ=0.000000D+00 E= 3.912943D+00
MO Center= -1.0D-01, 2.6D-01, -2.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.189003 10 C s 281 -8.841592 11 C s
97 7.418633 4 C s 194 -7.020835 8 C s
126 -6.394141 5 C s 155 6.040403 6 C s
159 3.964860 6 C s 254 3.707787 10 C py
101 -3.014068 4 C s 128 2.845207 5 C py
Vector 299 Occ=0.000000D+00 E= 3.924918D+00
MO Center= 3.8D-01, -5.2D-02, 5.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.439362 10 C s 126 -3.534072 5 C s
281 -3.477869 11 C s 194 -2.899330 8 C s
97 2.662391 4 C s 389 -2.280527 15 H s
143 2.206195 5 C dyy 254 2.087117 10 C py
314 1.921882 12 N s 198 1.830698 8 C s
Vector 300 Occ=0.000000D+00 E= 3.952421D+00
MO Center= 9.9D-01, 1.5D+00, 1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.460140 8 C s 130 -2.808713 5 C s
101 2.195224 4 C s 126 1.960618 5 C s
159 -1.677572 6 C s 100 -1.548185 4 C pz
43 -1.477436 2 N s 257 -1.244043 10 C px
283 -1.135267 11 C py 115 1.113879 4 C dyz
Vector 301 Occ=0.000000D+00 E= 3.966529D+00
MO Center= 7.5D-01, 4.9D-01, 7.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.890148 6 C s 176 4.856336 7 H s
170 -4.743423 6 C dxy 281 -4.270871 11 C s
171 -3.704420 6 C dxz 126 -2.772898 5 C s
254 2.677098 10 C py 161 -2.423007 6 C py
209 -2.396152 8 C dxy 173 -2.303546 6 C dyz
Vector 302 Occ=0.000000D+00 E= 3.982651D+00
MO Center= 2.3D-01, 7.1D-01, 3.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.813870 5 C s 97 -6.811398 4 C s
155 -5.894500 6 C s 281 5.672051 11 C s
122 -5.191415 5 C s 143 -4.715296 5 C dyy
389 4.595802 15 H s 151 3.520469 6 C s
176 -3.389818 7 H s 252 -3.232302 10 C s
Vector 303 Occ=0.000000D+00 E= 4.005854D+00
MO Center= 9.1D-01, 1.8D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.663564 6 C s 155 3.496274 6 C s
126 -2.862522 5 C s 194 -2.762541 8 C s
281 -2.251233 11 C s 101 -2.132386 4 C s
252 2.040254 10 C s 97 1.767971 4 C s
170 1.692610 6 C dxy 209 1.662027 8 C dxy
Vector 304 Occ=0.000000D+00 E= 4.078065D+00
MO Center= 4.6D-01, 1.7D-01, 4.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.147930 4 C s 298 -4.017469 11 C dyy
97 -3.868069 4 C s 277 -3.498911 11 C s
151 3.136205 6 C s 281 3.137915 11 C s
114 2.838134 4 C dyy 172 2.669573 6 C dyy
198 2.618039 8 C s 122 -2.543015 5 C s
Vector 305 Occ=0.000000D+00 E= 4.129157D+00
MO Center= 8.4D-01, 4.3D-01, 7.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.963576 15 H s 252 -2.777004 10 C s
143 -2.599355 5 C dyy 209 2.448293 8 C dxy
171 2.381187 6 C dxz 170 2.223133 6 C dxy
176 -2.228797 7 H s 159 2.111100 6 C s
97 1.919776 4 C s 281 1.846417 11 C s
Vector 306 Occ=0.000000D+00 E= 4.155625D+00
MO Center= 6.5D-01, 1.1D+00, 7.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.576852 4 C s 126 -3.457684 5 C s
256 3.188303 10 C s 252 -2.725992 10 C s
194 2.368652 8 C s 200 2.288959 8 C py
257 2.268678 10 C px 161 2.244364 6 C py
281 -2.060810 11 C s 93 -1.885576 4 C s
Vector 307 Occ=0.000000D+00 E= 4.217029D+00
MO Center= 1.0D+00, 1.6D+00, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.735813 6 C s 159 -5.853111 6 C s
126 -4.581376 5 C s 127 -4.577499 5 C px
157 4.562950 6 C py 198 -3.995821 8 C s
156 -3.696720 6 C px 99 -3.640466 4 C py
101 3.604276 4 C s 129 -3.307406 5 C pz
Vector 308 Occ=0.000000D+00 E= 4.254117D+00
MO Center= 1.0D+00, 5.7D-01, 9.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.263668 7 H s 159 3.809694 6 C s
171 -3.336097 6 C dxz 252 2.911810 10 C s
101 -2.820364 4 C s 155 -2.765917 6 C s
389 -2.659792 15 H s 281 -2.544173 11 C s
194 2.432676 8 C s 143 2.313719 5 C dyy
Vector 309 Occ=0.000000D+00 E= 4.310619D+00
MO Center= 1.3D-01, 5.5D-01, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 4.086317 11 C dyy 115 -3.427579 4 C dyz
209 3.023393 8 C dxy 170 2.881335 6 C dxy
281 2.851728 11 C s 151 -2.724648 6 C s
172 -2.666517 6 C dyy 198 2.640768 8 C s
277 2.637872 11 C s 266 -2.580883 10 C dxx
Vector 310 Occ=0.000000D+00 E= 4.401159D+00
MO Center= -5.5D-01, -1.0D+00, -6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.259212 11 C py 99 2.858725 4 C py
198 -2.466316 8 C s 97 -2.174997 4 C s
253 -1.819158 10 C px 281 1.786862 11 C s
343 1.617811 13 O s 101 -1.591539 4 C s
317 -1.513866 12 N pz 372 -1.495275 14 O s
Vector 311 Occ=0.000000D+00 E= 4.437754D+00
MO Center= -7.9D-01, 7.4D-01, -8.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.836286 6 C s 101 -6.767666 4 C s
103 -3.412030 4 C py 131 -3.252153 5 C px
72 -2.710589 3 O s 104 -2.659868 4 C pz
45 2.469279 2 N py 133 -2.265997 5 C pz
130 -2.147611 5 C s 160 -1.990257 6 C px
Vector 312 Occ=0.000000D+00 E= 4.524998D+00
MO Center= -2.0D-02, 4.8D-01, 9.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.658547 11 C s 126 3.454234 5 C s
97 2.452666 4 C s 277 1.587640 11 C s
93 -1.249420 4 C s 223 1.226731 9 O s
249 1.161258 10 C px 132 1.134764 5 C py
176 -1.121226 7 H s 122 -1.023867 5 C s
Vector 313 Occ=0.000000D+00 E= 4.609829D+00
MO Center= -2.0D-01, -9.2D-01, 2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.915747 4 C s 198 2.681078 8 C s
389 -2.641505 15 H s 143 2.261341 5 C dyy
159 -1.989934 6 C s 176 1.964182 7 H s
97 1.953553 4 C s 103 1.806933 4 C py
252 -1.768356 10 C s 133 1.625726 5 C pz
Vector 314 Occ=0.000000D+00 E= 4.691514D+00
MO Center= -6.5D-01, 1.5D+00, -8.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.284892 2 N s 126 -2.007150 5 C s
252 1.836891 10 C s 101 1.799774 4 C s
122 1.700055 5 C s 114 -1.653690 4 C dyy
248 -1.612185 10 C s 93 -1.579848 4 C s
159 -1.392932 6 C s 298 1.392001 11 C dyy
Vector 315 Occ=0.000000D+00 E= 4.749314D+00
MO Center= 1.3D-01, -2.9D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.613780 15 H s 176 -3.127365 7 H s
143 -2.934861 5 C dyy 97 -2.536556 4 C s
171 2.306086 6 C dxz 310 -2.073421 12 N s
93 1.996613 4 C s 144 -1.679289 5 C dyz
122 -1.643200 5 C s 159 -1.639314 6 C s
Vector 316 Occ=0.000000D+00 E= 4.805416D+00
MO Center= -5.2D-01, 1.3D+00, -6.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.083077 5 C s 159 2.074066 6 C s
256 -1.567351 10 C s 298 -1.198298 11 C dyy
48 1.078719 2 N dxy 257 -1.070380 10 C px
54 -1.020909 2 N dxy 283 -0.952540 11 C py
99 -0.943540 4 C py 132 0.939538 5 C py
Vector 317 Occ=0.000000D+00 E= 4.828679D+00
MO Center= 8.9D-01, 6.1D-01, 1.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.270768 6 C s 194 1.663414 8 C s
389 1.422602 15 H s 177 -1.346563 7 H s
160 1.319670 6 C px 130 1.262832 5 C s
126 1.254597 5 C s 200 -1.220976 8 C py
201 -1.200796 8 C pz 176 -1.168704 7 H s
Vector 318 Occ=0.000000D+00 E= 4.853741D+00
MO Center= -2.7D-01, -5.1D-01, -1.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.504153 10 C s 256 2.395681 10 C s
281 -2.080525 11 C s 200 1.683813 8 C py
257 1.659655 10 C px 159 -1.536618 6 C s
283 1.327716 11 C py 310 -1.265142 12 N s
161 1.215899 6 C py 143 -1.177491 5 C dyy
Vector 319 Occ=0.000000D+00 E= 4.863973D+00
MO Center= -7.5D-01, 1.1D+00, -9.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.062164 10 C s 281 -2.447817 11 C s
126 -2.115944 5 C s 310 -1.544072 12 N s
155 1.513703 6 C s 39 1.349320 2 N s
128 1.060411 5 C py 389 -1.061383 15 H s
97 1.031023 4 C s 122 0.982706 5 C s
Vector 320 Occ=0.000000D+00 E= 4.897419D+00
MO Center= -4.1D-01, -1.7D+00, 2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.978899 11 C s 97 -3.240971 4 C s
252 -2.940260 10 C s 155 -2.499292 6 C s
126 1.676433 5 C s 254 -1.529471 10 C py
223 1.403544 9 O s 198 1.283940 8 C s
196 1.208738 8 C py 209 1.184151 8 C dxy
Vector 321 Occ=0.000000D+00 E= 4.995366D+00
MO Center= -5.0D-01, 5.5D-01, -5.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.246701 3 O s 310 2.217217 12 N s
45 -1.682532 2 N py 14 -1.651962 1 O s
281 -1.367436 11 C s 298 1.346532 11 C dyy
95 1.334978 4 C py 277 1.112518 11 C s
97 1.095852 4 C s 133 -1.092542 5 C pz
Vector 322 Occ=0.000000D+00 E= 5.001669D+00
MO Center= -1.5D-01, -1.8D+00, 4.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.056629 13 O s 372 -2.170168 14 O s
317 -1.994062 12 N pz 315 -1.916856 12 N px
310 -1.522130 12 N s 314 -1.430428 12 N s
256 1.389653 10 C s 259 1.357741 10 C pz
97 1.274323 4 C s 328 -1.175223 12 N dyz
Vector 323 Occ=0.000000D+00 E= 5.021909D+00
MO Center= -5.5D-01, 1.5D+00, -9.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.388924 8 C s 130 -1.499532 5 C s
343 -1.450589 13 O s 14 -1.433908 1 O s
97 -1.362241 4 C s 317 1.080131 12 N pz
372 1.010798 14 O s 159 0.959884 6 C s
257 -0.962469 10 C px 161 0.947761 6 C py
Vector 324 Occ=0.000000D+00 E= 5.042846D+00
MO Center= -1.0D+00, 2.0D+00, -1.7D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -1.460787 10 C s 198 1.364550 8 C s
281 1.290139 11 C s 155 -1.206574 6 C s
7 1.056197 1 O px 44 -1.051496 2 N px
130 -0.994406 5 C s 126 0.925877 5 C s
65 0.850870 3 O px 3 -0.841441 1 O px
Vector 325 Occ=0.000000D+00 E= 5.045314D+00
MO Center= -5.0D-01, -7.3D-01, -1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -5.022840 10 C s 198 4.663020 8 C s
257 -4.058844 10 C px 259 -3.469263 10 C pz
372 2.936023 14 O s 159 2.843317 6 C s
315 2.836104 12 N px 72 2.580500 3 O s
45 -2.530178 2 N py 14 -2.490825 1 O s
Vector 326 Occ=0.000000D+00 E= 5.056364D+00
MO Center= -6.4D-01, -6.6D-01, -2.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.256200 6 C s 198 -2.168916 8 C s
200 -2.039871 8 C py 281 -1.685709 11 C s
314 1.649232 12 N s 130 1.492916 5 C s
160 1.255185 6 C px 258 1.258347 10 C py
14 1.195231 1 O s 43 -1.193113 2 N s
Vector 327 Occ=0.000000D+00 E= 5.058354D+00
MO Center= -6.4D-01, -1.9D+00, -1.3D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.530170 6 C s 256 -2.429628 10 C s
257 -2.132631 10 C px 97 1.621229 4 C s
200 -1.547346 8 C py 14 1.505711 1 O s
281 -1.489307 11 C s 287 1.413992 11 C py
283 -1.328285 11 C py 45 1.283067 2 N py
Vector 328 Occ=0.000000D+00 E= 5.073918D+00
MO Center= -1.4D-01, -6.6D-01, 1.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.550343 8 C s 130 -2.343551 5 C s
314 -2.138993 12 N s 43 -1.996988 2 N s
281 -1.962726 11 C s 101 1.805082 4 C s
159 -1.664374 6 C s 97 1.588143 4 C s
194 -1.391380 8 C s 72 1.266817 3 O s
Vector 329 Occ=0.000000D+00 E= 5.089610D+00
MO Center= -5.0D-01, 1.2D+00, -8.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.161516 8 C s 101 3.345540 4 C s
256 -3.140694 10 C s 130 -3.111504 5 C s
257 -2.287337 10 C px 43 2.178223 2 N s
259 -2.125172 10 C pz 57 1.980262 2 N dyz
115 -1.869767 4 C dyz 102 1.768696 4 C px
Vector 330 Occ=0.000000D+00 E= 5.115931D+00
MO Center= 1.3D+00, -8.6D-01, 7.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.494774 6 C s 201 -1.934610 8 C pz
257 -1.720483 10 C px 200 -1.520618 8 C py
256 -1.489191 10 C s 161 -1.466680 6 C py
314 -1.417993 12 N s 198 -1.276703 8 C s
122 -1.187409 5 C s 222 1.169574 9 O pz
Vector 331 Occ=0.000000D+00 E= 5.151738D+00
MO Center= 8.5D-01, 1.2D+00, 9.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.573738 5 C dyy 151 -2.151557 6 C s
169 -1.975290 6 C dxx 171 -1.923229 6 C dxz
122 1.811346 5 C s 314 -1.811681 12 N s
152 1.599904 6 C px 256 1.606776 10 C s
259 1.568922 10 C pz 343 1.489978 13 O s
Vector 332 Occ=0.000000D+00 E= 5.197032D+00
MO Center= -2.8D-01, -1.4D+00, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.196026 12 N s 314 -5.726394 12 N s
281 -3.884706 11 C s 155 3.440942 6 C s
126 -3.216416 5 C s 39 3.043346 2 N s
194 -2.761849 8 C s 43 -2.734605 2 N s
343 2.447219 13 O s 248 -2.278275 10 C s
Vector 333 Occ=0.000000D+00 E= 5.239555D+00
MO Center= -4.9D-01, 1.3D+00, -7.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.480568 2 N s 281 -3.377346 11 C s
93 -3.309170 4 C s 126 -3.300175 5 C s
43 -3.276023 2 N s 114 -2.722204 4 C dyy
252 2.574463 10 C s 100 2.372151 4 C pz
159 2.353027 6 C s 279 2.168711 11 C py
Vector 334 Occ=0.000000D+00 E= 5.356583D+00
MO Center= 5.0D-01, -1.5D+00, 5.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 3.586143 10 C s 200 3.134447 8 C py
159 -2.817576 6 C s 161 2.764667 6 C py
257 2.766106 10 C px 155 2.522431 6 C s
201 1.872443 8 C pz 126 -1.787763 5 C s
196 -1.725790 8 C py 157 -1.682885 6 C py
Vector 335 Occ=0.000000D+00 E= 5.432283D+00
MO Center= -2.6D-01, -1.8D+00, 4.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 2.433074 12 N dxz 198 1.787401 8 C s
312 -1.624039 12 N py 155 -1.545612 6 C s
327 -1.372449 12 N dyy 57 -1.298740 2 N dyz
268 -1.285017 10 C dxz 101 1.266911 4 C s
254 -1.201637 10 C py 194 1.136956 8 C s
Vector 336 Occ=0.000000D+00 E= 5.464844D+00
MO Center= -1.4D-02, -7.7D-02, -1.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.301569 2 N dyz 155 -2.273245 6 C s
267 2.128897 10 C dxy 126 2.115862 5 C s
196 2.097431 8 C py 328 1.697465 12 N dyz
253 1.632417 10 C px 270 1.621312 10 C dyz
277 1.593247 11 C s 100 -1.534682 4 C pz
Vector 337 Occ=0.000000D+00 E= 5.473028D+00
MO Center= -2.3D-01, 3.0D-01, -3.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.800550 11 C py 57 2.603733 2 N dyz
97 -2.471092 4 C s 253 -2.231485 10 C px
99 2.133696 4 C py 281 2.144175 11 C s
161 1.843609 6 C py 279 1.753280 11 C py
114 -1.736364 4 C dyy 256 1.735142 10 C s
Vector 338 Occ=0.000000D+00 E= 5.479822D+00
MO Center= -9.3D-01, 1.6D+00, -1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.638424 4 C dyz 56 -2.041369 2 N dyy
58 1.909667 2 N dzz 281 -1.527505 11 C s
113 1.472791 4 C dxz 55 1.341180 2 N dxz
116 1.306961 4 C dzz 8 -1.195455 1 O py
122 -1.184584 5 C s 42 1.161003 2 N pz
Vector 339 Occ=0.000000D+00 E= 6.341140D+00
MO Center= -5.8D-01, -1.8D+00, 1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 2.312352 10 C s 310 2.243577 12 N s
198 -2.018159 8 C s 314 -1.913545 12 N s
306 -1.826693 12 N s 326 -1.495779 12 N dxz
329 -1.392984 12 N dzz 324 -1.364428 12 N dxx
257 1.328491 10 C px 259 1.206173 10 C pz
Vector 340 Occ=0.000000D+00 E= 6.347975D+00
MO Center= 8.7D-01, -2.1D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 2.294671 8 C s 176 2.098922 7 H s
209 -2.017966 8 C dxy 171 -1.836323 6 C dxz
208 1.764443 8 C dxx 39 -1.606615 2 N s
191 1.521483 8 C px 220 1.511851 9 O px
169 -1.427194 6 C dxx 122 1.414490 5 C s
Vector 341 Occ=0.000000D+00 E= 6.381281D+00
MO Center= 3.3D-01, 8.0D-01, -3.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.350771 8 C dxy 171 1.613438 6 C dxz
191 -1.594806 8 C px 176 -1.566239 7 H s
115 -1.502987 4 C dyz 66 1.429666 3 O py
56 1.407527 2 N dyy 298 1.368901 11 C dyy
314 1.327560 12 N s 39 -1.301020 2 N s
Vector 342 Occ=0.000000D+00 E= 6.437908D+00
MO Center= -1.1D+00, 2.2D+00, -1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.954492 2 N py 99 -1.666201 4 C py
14 1.629159 1 O s 38 1.526020 2 N pz
41 1.512201 2 N py 9 1.372384 1 O pz
72 -1.319530 3 O s 68 -1.295371 3 O s
10 1.284597 1 O s 66 1.266130 3 O py
Vector 343 Occ=0.000000D+00 E= 6.440402D+00
MO Center= -3.9D-01, -2.7D+00, 6.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 2.034661 12 N pz 343 -1.771450 13 O s
307 1.666775 12 N px 313 1.491468 12 N pz
328 -1.468415 12 N dyz 372 1.439418 14 O s
338 1.390384 13 O pz 368 1.318616 14 O s
325 -1.283874 12 N dxy 339 -1.247158 13 O s
Vector 344 Occ=0.000000D+00 E= 6.726849D+00
MO Center= -1.1D+00, 2.3D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.443818 11 C s 19 -1.293591 1 O dxy
78 -0.837727 3 O dxz 159 0.802830 6 C s
252 -0.733424 10 C s 99 0.655909 4 C py
126 -0.634675 5 C s 25 0.628466 1 O dxy
101 -0.574382 4 C s 22 0.553788 1 O dyz
Vector 345 Occ=0.000000D+00 E= 6.740852D+00
MO Center= -3.7D-01, -2.8D+00, 7.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.121458 4 C s 155 1.059511 6 C s
283 -1.055891 11 C py 194 -1.040364 8 C s
256 0.802816 10 C s 351 -0.790535 13 O dyz
347 0.700227 13 O dxx 252 -0.680877 10 C s
377 -0.683347 14 O dxy 253 0.675044 10 C px
Vector 346 Occ=0.000000D+00 E= 6.755195D+00
MO Center= -9.9D-01, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.991891 3 O dxz 19 -0.895149 1 O dxy
198 -0.735975 8 C s 281 -0.737273 11 C s
39 0.730504 2 N s 99 -0.718485 4 C py
130 0.638204 5 C s 20 0.615284 1 O dxz
101 0.527081 4 C s 84 -0.515528 3 O dxz
Vector 347 Occ=0.000000D+00 E= 6.778754D+00
MO Center= -4.3D-01, -2.6D+00, 4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.924488 4 C s 281 -1.466999 11 C s
283 -1.316380 11 C py 103 1.049561 4 C py
101 0.945514 4 C s 99 -0.876212 4 C py
253 0.822659 10 C px 377 -0.791177 14 O dxy
198 0.656103 8 C s 200 -0.635590 8 C py
Vector 348 Occ=0.000000D+00 E= 6.799829D+00
MO Center= 2.0D+00, -1.3D+00, 1.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.069727 9 O dyz 232 -0.868079 9 O dxy
343 -0.756502 13 O s 236 0.681867 9 O dzz
281 0.677216 11 C s 252 -0.652486 10 C s
283 0.653019 11 C py 99 0.602685 4 C py
241 -0.586576 9 O dyz 97 -0.582103 4 C s
Vector 349 Occ=0.000000D+00 E= 6.819901D+00
MO Center= -9.1D-01, 1.9D+00, -1.4D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.644262 2 N s 101 -1.114150 4 C s
159 1.040187 6 C s 281 -1.001695 11 C s
99 -0.970654 4 C py 78 -0.944230 3 O dxz
314 -0.800787 12 N s 103 -0.766398 4 C py
72 -0.687538 3 O s 132 0.660392 5 C py
Vector 350 Occ=0.000000D+00 E= 6.828756D+00
MO Center= -6.1D-01, -1.6D+00, 1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.038792 12 N s 159 1.210947 6 C s
194 -1.215043 8 C s 256 -1.204533 10 C s
380 0.997954 14 O dyz 281 -0.905694 11 C s
348 -0.874356 13 O dxy 101 -0.834313 4 C s
343 -0.814811 13 O s 254 0.806937 10 C py
Vector 351 Occ=0.000000D+00 E= 6.836947D+00
MO Center= -7.5D-01, -1.6D+00, -4.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.262159 12 N pz 343 -1.013838 13 O s
368 1.012707 14 O s 99 -1.000920 4 C py
311 0.983058 12 N px 339 -0.965461 13 O s
380 -0.963107 14 O dyz 281 -0.939690 11 C s
97 0.924156 4 C s 348 -0.883003 13 O dxy
Vector 352 Occ=0.000000D+00 E= 6.839869D+00
MO Center= -7.7D-01, 5.6D-01, -9.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.403456 2 N py 68 -1.179011 3 O s
256 1.134252 10 C s 252 1.046291 10 C s
10 1.021978 1 O s 314 -0.846583 12 N s
42 0.830815 2 N pz 348 0.830702 13 O dxy
259 0.783438 10 C pz 99 -0.772275 4 C py
Vector 353 Occ=0.000000D+00 E= 6.861931D+00
MO Center= 2.2D+00, -1.2D+00, 1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.509594 8 C dxy 314 -1.324337 12 N s
212 1.087960 8 C dyz 233 1.075737 9 O dxz
235 1.068087 9 O dyz 170 1.008912 6 C dxy
266 -1.012134 10 C dxx 298 0.975741 11 C dyy
248 -0.952024 10 C s 126 0.917165 5 C s
Vector 354 Occ=0.000000D+00 E= 6.933054D+00
MO Center= -1.0D+00, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.493030 11 C s 77 1.318179 3 O dxy
99 1.074254 4 C py 126 -0.976764 5 C s
83 -0.954746 3 O dxy 283 0.841122 11 C py
20 0.816337 1 O dxz 54 -0.637308 2 N dxy
26 -0.613945 1 O dxz 80 -0.605635 3 O dyz
Vector 355 Occ=0.000000D+00 E= 6.947968D+00
MO Center= -3.5D-01, -2.8D+00, 7.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.350124 11 C py 97 1.326110 4 C s
253 0.871370 10 C px 194 -0.857742 8 C s
348 0.831267 13 O dxy 252 -0.756963 10 C s
352 0.711736 13 O dzz 380 0.648904 14 O dyz
155 0.639369 6 C s 99 -0.631772 4 C py
Vector 356 Occ=0.000000D+00 E= 6.968674D+00
MO Center= -9.9D-01, 1.7D+00, -1.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.499859 4 C s 126 -1.481206 5 C s
281 -1.306107 11 C s 77 1.053035 3 O dxy
252 0.857806 10 C s 159 0.797268 6 C s
83 -0.725383 3 O dxy 19 -0.681145 1 O dxy
20 -0.668281 1 O dxz 98 0.660371 4 C px
Vector 357 Occ=0.000000D+00 E= 6.988035D+00
MO Center= -7.3D-01, -2.2D+00, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.168456 11 C s 252 -2.743569 10 C s
155 -1.569395 6 C s 254 -1.495240 10 C py
126 1.465907 5 C s 97 -1.212928 4 C s
253 1.175702 10 C px 196 1.128877 8 C py
282 0.845035 11 C px 283 -0.840113 11 C py
Vector 358 Occ=0.000000D+00 E= 7.032441D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -1.096671 9 O dyz 233 1.029566 9 O dxz
241 0.813822 9 O dyz 239 -0.755532 9 O dxz
231 -0.747705 9 O dxx 254 -0.696996 10 C py
159 0.693183 6 C s 253 -0.696586 10 C px
281 0.640881 11 C s 212 0.551238 8 C dyz
Vector 359 Occ=0.000000D+00 E= 7.040412D+00
MO Center= -1.1D+00, 2.4D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.242932 3 O dyz 155 -1.081505 6 C s
41 -1.014756 2 N py 22 -0.872619 1 O dyz
86 -0.864955 3 O dyz 10 -0.792687 1 O s
99 0.763119 4 C py 68 0.758771 3 O s
42 -0.734937 2 N pz 97 -0.664619 4 C s
Vector 360 Occ=0.000000D+00 E= 7.047261D+00
MO Center= -4.9D-01, -2.8D+00, 5.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.337848 11 C s 97 -1.115702 4 C s
349 -0.955334 13 O dxz 252 -0.925286 10 C s
313 0.881232 12 N pz 378 0.789055 14 O dxz
339 -0.750251 13 O s 368 0.734495 14 O s
99 0.717477 4 C py 194 0.703582 8 C s
Vector 361 Occ=0.000000D+00 E= 7.178076D+00
MO Center= -6.0D-01, -2.0D+00, 2.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.552638 12 N s 314 -1.496373 12 N s
281 1.476025 11 C s 312 -1.351802 12 N py
256 1.263736 10 C s 39 -1.050352 2 N s
254 -1.042340 10 C py 99 0.988768 4 C py
377 -0.974320 14 O dxy 383 0.945025 14 O dxy
Vector 362 Occ=0.000000D+00 E= 7.182621D+00
MO Center= -9.8D-01, 1.6D+00, -1.4D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.353470 4 C s 39 2.317443 2 N s
283 1.889852 11 C py 43 1.611301 2 N s
252 1.574993 10 C s 100 1.531081 4 C pz
42 1.265551 2 N pz 41 -1.196196 2 N py
80 -1.039640 3 O dyz 57 1.008667 2 N dyz
Vector 363 Occ=0.000000D+00 E= 7.275433D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.357934 6 C s 155 -2.014337 6 C s
211 -1.740261 8 C dyy 223 1.555675 9 O s
209 1.336350 8 C dxy 151 1.266930 6 C s
256 -1.244058 10 C s 200 -1.184955 8 C py
210 1.162960 8 C dxz 101 -1.139273 4 C s
Vector 364 Occ=0.000000D+00 E= 7.285808D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.979448 9 O s 252 -4.087547 10 C s
155 -3.027737 6 C s 195 -2.961288 8 C px
208 -2.638566 8 C dxx 194 2.367475 8 C s
126 2.223252 5 C s 224 -2.211311 9 O px
196 2.110911 8 C py 225 1.981056 9 O py
Vector 365 Occ=0.000000D+00 E= 7.382502D+00
MO Center= -9.6D-01, 2.4D+00, -1.6D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.581583 3 O s 10 2.845395 1 O s
43 2.503622 2 N s 198 2.220139 8 C s
256 -2.173608 10 C s 70 -1.761553 3 O py
281 -1.632711 11 C s 39 -1.616956 2 N s
101 1.441785 4 C s 35 -1.416967 2 N s
Vector 366 Occ=0.000000D+00 E= 7.384860D+00
MO Center= -5.2D-01, -2.6D+00, 5.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.232647 14 O s 339 3.088741 13 O s
314 2.756785 12 N s 155 2.216852 6 C s
126 -1.886300 5 C s 312 1.877843 12 N py
198 -1.671143 8 C s 194 -1.529525 8 C s
310 -1.482437 12 N s 223 -1.371475 9 O s
Vector 367 Occ=0.000000D+00 E= 7.431541D+00
MO Center= -5.8D-01, -2.1D+00, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.918422 13 O s 368 -3.881713 14 O s
313 -2.657046 12 N pz 311 -2.423392 12 N px
68 1.691872 3 O s 10 -1.309643 1 O s
41 -1.221216 2 N py 342 -1.179937 13 O pz
252 1.161730 10 C s 369 -1.159192 14 O px
Vector 368 Occ=0.000000D+00 E= 7.450698D+00
MO Center= -1.0D+00, 1.6D+00, -1.5D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.077639 1 O s 68 -4.035627 3 O s
99 -3.508589 4 C py 41 3.442205 2 N py
281 -3.271962 11 C s 97 2.732509 4 C s
42 2.616497 2 N pz 283 -2.456383 11 C py
13 1.781654 1 O pz 155 1.755685 6 C s
Vector 369 Occ=0.000000D+00 E= 8.567088D+00
MO Center= -3.8D-01, 1.3D-01, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.403186 11 C s 97 3.376153 4 C s
281 3.390329 11 C s 93 3.335627 4 C s
248 2.834240 10 C s 43 -2.490915 2 N s
252 2.442698 10 C s 289 -2.302636 11 C dxx
294 -2.305162 11 C dzz 292 -2.228206 11 C dyy
Vector 370 Occ=0.000000D+00 E= 8.647429D+00
MO Center= 7.5D-01, 1.1D+00, 9.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.825438 5 C s 151 4.435897 6 C s
155 4.038394 6 C s 126 3.517853 5 C s
159 -2.463755 6 C s 101 2.444476 4 C s
137 -2.142109 5 C dyy 139 -2.135929 5 C dzz
168 -2.142656 6 C dzz 134 -2.124736 5 C dxx
Vector 371 Occ=0.000000D+00 E= 8.798941D+00
MO Center= -2.6D-02, 1.5D-01, 2.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.721737 4 C s 252 -5.659864 10 C s
248 -4.260595 10 C s 93 4.105915 4 C s
314 3.161758 12 N s 43 -2.417042 2 N s
260 2.179029 10 C dxx 265 2.180159 10 C dzz
263 2.168145 10 C dyy 105 -2.135117 4 C dxx
Vector 372 Occ=0.000000D+00 E= 8.850059D+00
MO Center= 1.4D+00, -3.1D-01, 8.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.598007 8 C s 190 5.709699 8 C s
198 -3.219649 8 C s 202 -2.942755 8 C dxx
205 -2.923100 8 C dyy 207 -2.912470 8 C dzz
159 -2.651847 6 C s 208 -2.638082 8 C dxx
211 -2.530900 8 C dyy 213 -2.533218 8 C dzz
Vector 373 Occ=0.000000D+00 E= 8.948744D+00
MO Center= 7.8D-01, 8.7D-01, 8.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.166153 6 C s 126 -6.411285 5 C s
159 -4.730172 6 C s 194 -3.635221 8 C s
151 3.538394 6 C s 122 -3.280814 5 C s
256 2.408048 10 C s 281 2.372769 11 C s
101 2.221187 4 C s 169 -2.178937 6 C dxx
Vector 374 Occ=0.000000D+00 E= 9.015912D+00
MO Center= -2.1D-01, 2.4D-01, -7.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.426130 11 C s 97 -8.347024 4 C s
252 -6.962700 10 C s 126 4.368971 5 C s
277 3.457492 11 C s 155 -3.348709 6 C s
43 2.883652 2 N s 93 -2.839422 4 C s
194 2.771238 8 C s 248 -2.768095 10 C s
Vector 375 Occ=0.000000D+00 E= 1.270634D+01
MO Center= -7.6D-01, 9.4D-01, -8.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.113575 2 N s 35 5.887627 2 N s
306 -3.550638 12 N s 310 -3.562778 12 N s
47 -2.785360 2 N dxx 50 -2.764299 2 N dyy
52 -2.775214 2 N dzz 198 2.284044 8 C s
53 -2.269879 2 N dxx 56 -2.267086 2 N dyy
Vector 376 Occ=0.000000D+00 E= 1.271729D+01
MO Center= -5.0D-01, -1.2D+00, -2.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.260565 12 N s 306 5.838024 12 N s
39 4.057366 2 N s 35 3.457429 2 N s
318 -2.771332 12 N dxx 321 -2.782384 12 N dyy
323 -2.772544 12 N dzz 256 2.520805 10 C s
324 -2.305430 12 N dxx 327 -2.302651 12 N dyy
Vector 377 Occ=0.000000D+00 E= 1.779264D+01
MO Center= 1.6D-01, -1.1D+00, 1.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.770575 12 N s 223 -4.419871 9 O s
219 -4.182123 9 O s 364 3.968337 14 O s
43 -3.741925 2 N s 368 3.540084 14 O s
339 3.283843 13 O s 335 3.264288 13 O s
6 -2.816316 1 O s 343 -2.801714 13 O s
Vector 378 Occ=0.000000D+00 E= 1.781332D+01
MO Center= 6.2D-01, -1.8D+00, 6.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.037429 12 N s 223 5.175756 9 O s
219 4.833319 9 O s 364 3.917093 14 O s
335 3.763651 13 O s 368 3.761623 14 O s
339 3.441624 13 O s 372 -3.181984 14 O s
43 3.161051 2 N s 343 -2.995893 13 O s
Vector 379 Occ=0.000000D+00 E= 1.783665D+01
MO Center= -1.5D-01, 1.2D+00, -9.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.164713 2 N s 101 -5.190393 4 C s
6 4.815069 1 O s 10 4.663669 1 O s
159 4.436262 6 C s 223 -4.268954 9 O s
64 4.082876 3 O s 68 3.924192 3 O s
219 -3.935859 9 O s 72 -3.868014 3 O s
Vector 380 Occ=0.000000D+00 E= 1.801300D+01
MO Center= -8.5D-01, 8.6D-01, -9.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.435387 3 O s 14 -5.325837 1 O s
68 -5.289115 3 O s 64 -4.643091 3 O s
10 4.553868 1 O s 343 4.117340 13 O s
6 4.001160 1 O s 159 -3.835489 6 C s
45 -3.787432 2 N py 372 -3.711775 14 O s
Vector 381 Occ=0.000000D+00 E= 1.803547D+01
MO Center= -6.4D-01, -1.1D+00, -6.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.814617 13 O s 372 -5.952215 14 O s
339 -5.347646 13 O s 72 -4.793417 3 O s
368 4.700770 14 O s 335 -4.558763 13 O s
14 4.236572 1 O s 364 4.063902 14 O s
198 -3.882270 8 C s 317 -3.884191 12 N pz
Vector 382 Occ=0.000000D+00 E= 3.490150D+01
MO Center= 7.1D-01, 6.6D-01, 7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.472290 4 C s 159 -4.486603 6 C s
155 4.276515 6 C s 151 3.669038 6 C s
314 -3.504940 12 N s 126 3.393533 5 C s
194 3.331219 8 C s 122 3.142789 5 C s
147 -2.704329 6 C s 43 -2.657051 2 N s
Vector 383 Occ=0.000000D+00 E= 3.563334D+01
MO Center= 3.1D-01, -3.6D-01, 1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.203570 8 C s 277 -4.875814 11 C s
281 -4.884423 11 C s 252 -3.524127 10 C s
273 3.117293 11 C s 190 3.028570 8 C s
198 -2.946959 8 C s 186 -2.762468 8 C s
211 -2.311468 8 C dyy 130 2.148575 5 C s
Vector 384 Occ=0.000000D+00 E= 3.573548D+01
MO Center= 5.2D-01, 6.5D-01, 5.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -5.767691 8 C s 126 5.380413 5 C s
198 4.609334 8 C s 122 3.947739 5 C s
281 -3.424679 11 C s 118 -3.010825 5 C s
190 -2.965890 8 C s 159 2.901807 6 C s
130 -2.844443 5 C s 252 2.745392 10 C s
Vector 385 Occ=0.000000D+00 E= 3.586339D+01
MO Center= 8.6D-01, 4.3D-01, 8.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.987682 6 C s 159 -5.370917 6 C s
126 -4.956763 5 C s 252 -4.677089 10 C s
151 3.703786 6 C s 194 -3.475401 8 C s
147 -3.352183 6 C s 248 -3.156247 10 C s
101 2.763996 4 C s 169 -2.674418 6 C dxx
Vector 386 Occ=0.000000D+00 E= 3.613196D+01
MO Center= -1.8D-01, 5.7D-01, -7.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.444172 4 C s 252 -5.125290 10 C s
93 4.822426 4 C s 89 -3.704524 4 C s
43 -3.243455 2 N s 248 -3.231076 10 C s
111 -2.568774 4 C dxx 116 -2.470872 4 C dzz
114 -2.375727 4 C dyy 244 2.353204 10 C s
Vector 387 Occ=0.000000D+00 E= 3.646737D+01
MO Center= 6.7D-03, 3.1D-01, 1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.264350 11 C s 97 -6.884077 4 C s
252 -6.526461 10 C s 126 4.480659 5 C s
248 -3.407624 10 C s 277 3.373318 11 C s
194 3.314351 8 C s 155 -3.119992 6 C s
122 3.093038 5 C s 93 -2.869950 4 C s
Vector 388 Occ=0.000000D+00 E= 5.107875D+01
MO Center= -6.8D-01, 2.4D-01, -6.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.228728 2 N s 310 -5.286417 12 N s
35 4.210163 2 N s 306 -3.569396 12 N s
31 -3.432020 2 N s 198 2.936259 8 C s
302 2.914442 12 N s 256 -2.654929 10 C s
53 -2.098926 2 N dxx 58 -2.075684 2 N dzz
Vector 389 Occ=0.000000D+00 E= 5.116569D+01
MO Center= -5.9D-01, -4.8D-01, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.451065 12 N s 39 5.738060 2 N s
306 4.149772 12 N s 35 3.497305 2 N s
302 -3.437363 12 N s 31 -2.919686 2 N s
256 2.562138 10 C s 327 -2.190383 12 N dyy
324 -2.111496 12 N dxx 329 -2.062256 12 N dzz
Vector 390 Occ=0.000000D+00 E= 6.750821D+01
MO Center= -4.4D-01, -1.5D+00, -1.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.659625 12 N s 368 4.555108 14 O s
43 -3.761166 2 N s 339 3.640795 13 O s
372 -3.629115 14 O s 364 3.391995 14 O s
343 -3.280512 13 O s 256 -2.854424 10 C s
360 -2.818430 14 O s 223 -2.796324 9 O s
Vector 391 Occ=0.000000D+00 E= 6.754014D+01
MO Center= 1.3D+00, -1.4D+00, 7.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.589448 9 O s 314 5.238621 12 N s
219 4.104928 9 O s 43 3.605356 2 N s
215 -3.518121 9 O s 198 3.480614 8 C s
343 -2.890319 13 O s 339 2.815118 13 O s
155 -2.439126 6 C s 368 2.418540 14 O s
Vector 392 Occ=0.000000D+00 E= 6.771670D+01
MO Center= -3.9D-01, 1.1D+00, -1.1D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.168952 2 N s 101 -5.668992 4 C s
10 4.942718 1 O s 159 4.779723 6 C s
14 -4.128253 1 O s 72 -3.934001 3 O s
223 -3.819511 9 O s 68 3.791263 3 O s
6 3.457055 1 O s 103 -3.294403 4 C py
Vector 393 Occ=0.000000D+00 E= 6.834803D+01
MO Center= -7.6D-01, 5.3D-01, -7.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.043263 3 O s 14 -5.437762 1 O s
68 -5.365814 3 O s 343 5.186751 13 O s
159 -4.691383 6 C s 372 -4.563233 14 O s
10 4.212749 1 O s 45 -4.083341 2 N py
339 -4.020296 13 O s 368 3.478827 14 O s
Vector 394 Occ=0.000000D+00 E= 6.846459D+01
MO Center= -6.2D-01, -7.1D-01, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.429626 13 O s 372 -6.304037 14 O s
72 -6.042812 3 O s 339 -5.402483 13 O s
14 5.177667 1 O s 368 4.503734 14 O s
68 4.438640 3 O s 198 -4.415637 8 C s
317 -4.252548 12 N pz 45 4.007825 2 N py
center of mass
--------------
x = -0.02200825 y = -0.03930930 z = -0.02869502
moments of inertia (a.u.)
------------------
3429.467118207058 288.230276777066 -633.439031736092
288.230276777066 1646.228580557046 826.453688479570
-633.439031736092 826.453688479570 3411.310111450217
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.555768 0.145685 0.145685 0.264398
1 0 1 0 1.228608 0.513963 0.513963 0.200683
1 0 0 1 0.818649 0.337820 0.337820 0.143008
2 2 0 0 -55.861932 -235.466309 -235.466309 415.070686
2 1 1 0 2.786152 70.303412 70.303412 -137.820673
2 1 0 1 -3.066956 -163.791468 -163.791468 324.515979
2 0 2 0 -63.193681 -689.378382 -689.378382 1315.563082
2 0 1 1 8.026368 205.962091 205.962091 -403.897814
2 0 0 2 -56.454470 -240.530936 -240.530936 424.607401
Line search:
step= 1.00 grad=-1.5D-05 hess= 8.2D-06 energy= -714.572674 mode=accept
new step= 1.00 predicted energy= -714.572674
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 -1.40713203 1.58748178 -2.33931363
2 N 7.0000 -0.91219210 2.11934229 -1.36939800
3 O 8.0000 -0.72742286 3.30895008 -1.21152633
4 C 6.0000 -0.51069288 1.24350167 -0.27976795
5 C 6.0000 0.36319742 1.73746968 0.77879856
6 C 6.0000 1.30761453 0.90802820 1.24634896
7 H 1.0000 2.08928323 1.24854984 1.91224811
8 C 6.0000 1.44481086 -0.51095214 0.80015740
9 O 8.0000 2.36912881 -1.20592386 1.10008563
10 C 6.0000 0.18440789 -1.03921432 0.08888691
11 C 6.0000 -0.55933096 -0.07149022 -0.37440219
12 N 7.0000 -0.34444266 -2.35415890 0.46447604
13 O 8.0000 0.16674700 -2.91315397 1.40587129
14 O 8.0000 -1.25913653 -2.76402259 -0.21656481
15 H 1.0000 0.32955703 2.79065437 1.02933517
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 749.8873322761
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2643978342 0.2006825684 0.1430084916
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 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 : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37731E-06
Largest S eigenvalue : 5.43271E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.38D-06 1.63D-06 5.43D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Time after variat. SCF: 2229.2
Time prior to 1st pass: 2229.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250246
Stack Space remaining (MW): 62.26 62256748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -714.5726738924 -1.46D+03 7.31D-07 2.97D-08 2260.2
d= 0,ls=0.0,diis 2 -714.5726738866 5.81D-09 4.64D-07 9.79D-08 2290.9
Total DFT energy = -714.572673886603
One electron energy = -2462.051120486224
Coulomb energy = 1086.663145191819
Exchange-Corr. energy = -89.072030868336
Nuclear repulsion energy = 749.887332276138
Numeric. integr. density = 92.000003878594
Total iterative time = 61.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.928424D+01
MO Center= -7.3D-01, 3.3D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552764 3 O s 60 0.464464 3 O s
72 -0.049742 3 O s 68 0.037799 3 O s
43 0.036567 2 N s 101 -0.034451 4 C s
159 0.030779 6 C s
Vector 2 Occ=2.000000D+00 E=-1.928249D+01
MO Center= -1.4D+00, 1.6D+00, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552756 1 O s 2 0.464503 1 O s
14 -0.041658 1 O s 10 0.036449 1 O s
43 0.032371 2 N s
Vector 3 Occ=2.000000D+00 E=-1.927780D+01
MO Center= 2.4D+00, -1.2D+00, 1.1D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552676 9 O s 215 0.464487 9 O s
223 0.037644 9 O s
Vector 4 Occ=2.000000D+00 E=-1.927773D+01
MO Center= 1.7D-01, -2.9D+00, 1.4D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552689 13 O s 331 0.464423 13 O s
343 -0.047864 13 O s 339 0.037368 13 O s
314 0.036232 12 N s
Vector 5 Occ=2.000000D+00 E=-1.927540D+01
MO Center= -1.3D+00, -2.8D+00, -2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552756 14 O s 360 0.464513 14 O s
372 -0.041713 14 O s 368 0.035712 14 O s
314 0.026725 12 N s
Vector 6 Occ=2.000000D+00 E=-1.467102D+01
MO Center= -9.1D-01, 2.1D+00, -1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559289 2 N s 31 0.459265 2 N s
39 0.043262 2 N s
Vector 7 Occ=2.000000D+00 E=-1.466706D+01
MO Center= -3.4D-01, -2.4D+00, 4.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.559292 12 N s 302 0.459266 12 N s
310 0.042854 12 N s
Vector 8 Occ=2.000000D+00 E=-1.039444D+01
MO Center= 1.4D+00, -5.1D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565139 8 C s 186 0.455170 8 C s
194 0.054992 8 C s 190 0.025060 8 C s
Vector 9 Occ=2.000000D+00 E=-1.035904D+01
MO Center= -5.1D-01, 1.2D+00, -2.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564814 4 C s 89 0.454442 4 C s
97 0.063231 4 C s 93 0.031154 4 C s
Vector 10 Occ=2.000000D+00 E=-1.035367D+01
MO Center= 1.8D-01, -1.0D+00, 8.7D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.564226 10 C s 244 0.454080 10 C s
252 0.053899 10 C s 272 0.031712 11 C s
248 0.030861 10 C s 273 0.025612 11 C s
Vector 11 Occ=2.000000D+00 E=-1.034334D+01
MO Center= -5.6D-01, -7.3D-02, -3.7D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.563800 11 C s 273 0.453848 11 C s
281 0.053344 11 C s 277 0.035685 11 C s
243 -0.031983 10 C s 159 -0.029447 6 C s
244 -0.025708 10 C s
Vector 12 Occ=2.000000D+00 E=-1.032196D+01
MO Center= 3.6D-01, 1.7D+00, 7.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564808 5 C s 118 0.454715 5 C s
126 0.046018 5 C s 122 0.031058 5 C s
198 0.026069 8 C s
Vector 13 Occ=2.000000D+00 E=-1.030761D+01
MO Center= 1.3D+00, 9.1D-01, 1.2D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564795 6 C s 147 0.454767 6 C s
155 0.048780 6 C s 159 -0.036811 6 C s
101 0.028939 4 C s 151 0.028456 6 C s
Vector 14 Occ=2.000000D+00 E=-1.317198D+00
MO Center= -9.8D-01, 2.3D+00, -1.6D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.400428 2 N s 6 0.262880 1 O s
64 0.263802 3 O s 10 0.145698 1 O s
68 0.145268 3 O s 31 -0.140809 2 N s
39 0.123895 2 N s 30 -0.093407 2 N s
2 -0.090199 1 O s 60 -0.090477 3 O s
Vector 15 Occ=2.000000D+00 E=-1.312420D+00
MO Center= -4.3D-01, -2.6D+00, 5.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.402134 12 N s 335 0.267935 13 O s
364 0.260137 14 O s 339 0.144125 13 O s
368 0.141824 14 O s 302 -0.140945 12 N s
310 0.122739 12 N s 301 -0.093504 12 N s
331 -0.091673 13 O s 360 -0.089113 14 O s
Vector 16 Occ=2.000000D+00 E=-1.156548D+00
MO Center= 2.0D+00, -1.0D+00, 9.8D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.472496 9 O s 223 0.298708 9 O s
190 0.222189 8 C s 215 -0.160778 9 O s
214 -0.104329 9 O s 186 -0.097457 8 C s
220 -0.089186 9 O px 194 0.088319 8 C s
191 0.077425 8 C px 364 -0.069383 14 O s
Vector 17 Occ=2.000000D+00 E=-1.139624D+00
MO Center= -1.0D+00, 2.3D+00, -1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.354101 1 O s 64 -0.355016 3 O s
68 -0.242116 3 O s 10 0.239733 1 O s
37 -0.172849 2 N py 2 -0.120127 1 O s
60 0.120543 3 O s 33 -0.118951 2 N py
38 -0.113263 2 N pz 66 0.086949 3 O py
Vector 18 Occ=2.000000D+00 E=-1.134155D+00
MO Center= -4.0D-01, -2.6D+00, 5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.351898 13 O s 364 -0.350554 14 O s
339 0.230416 13 O s 368 -0.227392 14 O s
309 0.162551 12 N pz 307 0.141303 12 N px
331 -0.119026 13 O s 360 0.118538 14 O s
305 0.112166 12 N pz 303 0.097538 12 N px
Vector 19 Occ=2.000000D+00 E=-9.837075D-01
MO Center= -3.4D-02, 4.7D-01, 3.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.276584 4 C s 277 0.263379 11 C s
248 0.206553 10 C s 122 0.190981 5 C s
151 0.125790 6 C s 89 -0.100123 4 C s
273 -0.096569 11 C s 190 0.090057 8 C s
223 -0.086003 9 O s 219 -0.082441 9 O s
Vector 20 Occ=2.000000D+00 E=-9.002668D-01
MO Center= -1.5D-01, -2.8D-01, 2.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.320290 10 C s 93 -0.208533 4 C s
122 -0.153101 5 C s 308 0.133530 12 N py
364 -0.117718 14 O s 244 -0.114945 10 C s
306 0.114064 12 N s 314 -0.114050 12 N s
335 -0.106703 13 O s 198 0.094065 8 C s
Vector 21 Occ=2.000000D+00 E=-8.631725D-01
MO Center= 4.0D-01, 1.1D+00, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.319103 6 C s 122 0.218854 5 C s
93 -0.166165 4 C s 277 -0.135978 11 C s
35 -0.126118 2 N s 190 0.119897 8 C s
147 -0.117170 6 C s 6 0.115296 1 O s
155 0.111299 6 C s 43 0.105651 2 N s
Vector 22 Occ=2.000000D+00 E=-7.883624D-01
MO Center= -2.9D-01, -3.3D-01, -3.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.256908 11 C s 306 -0.215411 12 N s
250 0.153921 10 C py 335 0.151935 13 O s
35 -0.150201 2 N s 308 -0.142691 12 N py
364 0.137110 14 O s 95 -0.134336 4 C py
339 0.132747 13 O s 314 0.129794 12 N s
Vector 23 Occ=2.000000D+00 E=-7.438464D-01
MO Center= 3.8D-01, 6.9D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.263519 8 C s 122 -0.229025 5 C s
35 0.192875 2 N s 219 -0.147121 9 O s
151 0.137131 6 C s 6 -0.133765 1 O s
223 -0.126212 9 O s 10 -0.114764 1 O s
64 -0.112572 3 O s 126 -0.112934 5 C s
Vector 24 Occ=2.000000D+00 E=-6.738302D-01
MO Center= 2.2D-01, 4.6D-02, 3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.195067 12 N s 248 -0.177818 10 C s
151 0.176823 6 C s 122 -0.171000 5 C s
364 -0.143883 14 O s 256 0.141803 10 C s
368 -0.136887 14 O s 95 -0.134887 4 C py
277 0.132069 11 C s 335 -0.123714 13 O s
Vector 25 Occ=2.000000D+00 E=-6.603182D-01
MO Center= 3.1D-01, 9.5D-02, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.238434 8 C s 277 -0.165665 11 C s
93 0.162593 4 C s 35 -0.154720 2 N s
249 0.145766 10 C px 279 0.135706 11 C py
223 -0.127676 9 O s 219 -0.124451 9 O s
151 -0.121238 6 C s 6 0.119384 1 O s
Vector 26 Occ=2.000000D+00 E=-6.255763D-01
MO Center= -7.1D-01, 1.3D+00, -9.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.217619 3 O s 64 0.201712 3 O s
6 0.192478 1 O s 10 0.189155 1 O s
35 -0.186380 2 N s 38 0.146441 2 N pz
66 0.136646 3 O py 8 -0.131853 1 O py
339 0.127313 13 O s 335 0.125921 13 O s
Vector 27 Occ=2.000000D+00 E=-6.122777D-01
MO Center= -5.3D-01, -1.2D+00, -4.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.202308 14 O s 364 0.196212 14 O s
339 0.147714 13 O s 306 -0.145023 12 N s
367 -0.141326 14 O pz 335 0.138761 13 O s
307 0.130646 12 N px 308 0.130902 12 N py
336 0.128022 13 O px 256 -0.121163 10 C s
Vector 28 Occ=2.000000D+00 E=-6.045636D-01
MO Center= -7.9D-01, 1.5D+00, -1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.274594 2 N px 32 0.173691 2 N px
40 0.168878 2 N px 7 0.151133 1 O px
65 0.149056 3 O px 198 0.145272 8 C s
38 -0.126123 2 N pz 287 0.113715 11 C py
11 0.108319 1 O px 69 0.107617 3 O px
Vector 29 Occ=2.000000D+00 E=-5.991924D-01
MO Center= -3.1D-01, -1.1D+00, 1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.389613 6 C s 101 -0.261749 4 C s
308 -0.193980 12 N py 252 0.164724 10 C s
256 -0.164202 10 C s 103 -0.143223 4 C py
307 0.135886 12 N px 309 -0.135412 12 N pz
338 -0.128710 13 O pz 36 -0.122884 2 N px
Vector 30 Occ=2.000000D+00 E=-5.839793D-01
MO Center= -2.2D-01, 1.9D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.215022 8 C s 309 -0.167582 12 N pz
68 -0.164223 3 O s 10 0.149872 1 O s
37 0.142487 2 N py 64 -0.139708 3 O s
66 -0.136094 3 O py 130 -0.133952 5 C s
6 0.129463 1 O s 339 0.128384 13 O s
Vector 31 Occ=2.000000D+00 E=-5.670407D-01
MO Center= -5.8D-01, -6.5D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.274797 6 C s 339 0.195341 13 O s
101 -0.189690 4 C s 368 -0.185649 14 O s
10 -0.166513 1 O s 335 0.166788 13 O s
364 -0.156398 14 O s 309 -0.149367 12 N pz
68 0.145796 3 O s 66 0.135863 3 O py
Vector 32 Occ=2.000000D+00 E=-5.535089D-01
MO Center= 3.6D-01, -1.1D-01, 3.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.138124 9 O py 124 0.128510 5 C py
307 0.124889 12 N px 159 -0.120140 6 C s
368 0.118880 14 O s 256 0.116283 10 C s
10 -0.107261 1 O s 152 0.107597 6 C px
123 -0.106592 5 C px 339 -0.105351 13 O s
Vector 33 Occ=2.000000D+00 E=-5.492762D-01
MO Center= 8.8D-01, 1.4D-01, 5.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.180262 9 O px 219 0.177712 9 O s
223 0.175825 9 O s 192 0.136468 8 C py
216 0.126384 9 O px 224 0.123215 9 O px
124 -0.121088 5 C py 101 -0.105223 4 C s
190 -0.102704 8 C s 389 -0.101601 15 H s
Vector 34 Occ=2.000000D+00 E=-5.098969D-01
MO Center= 1.4D+00, -1.5D-01, 9.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.190146 8 C px 223 -0.169397 9 O s
221 0.166292 9 O py 222 -0.154787 9 O pz
124 -0.128634 5 C py 187 0.124971 8 C px
219 -0.120706 9 O s 154 -0.119801 6 C pz
217 0.115149 9 O py 226 -0.114787 9 O pz
Vector 35 Occ=2.000000D+00 E=-4.906981D-01
MO Center= 1.5D+00, -3.8D-01, 7.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.205189 8 C pz 220 -0.190964 9 O px
222 0.173387 9 O pz 226 0.147069 9 O pz
152 -0.140082 6 C px 224 -0.136429 9 O px
189 0.131772 8 C pz 216 -0.130216 9 O px
197 0.122731 8 C pz 218 0.113663 9 O pz
Vector 36 Occ=2.000000D+00 E=-4.772907D-01
MO Center= 9.3D-01, 1.1D+00, 9.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.166321 7 H s 192 -0.144577 8 C py
389 -0.133368 15 H s 175 0.126751 7 H s
124 -0.124578 5 C py 154 0.119368 6 C pz
256 -0.118299 10 C s 93 0.113457 4 C s
220 -0.109993 9 O px 388 -0.106801 15 H s
Vector 37 Occ=2.000000D+00 E=-4.293716D-01
MO Center= 3.1D-01, 2.6D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.331718 8 C s 130 -0.215919 5 C s
101 0.189542 4 C s 222 0.185727 9 O pz
159 -0.168639 6 C s 94 0.166422 4 C px
226 0.156168 9 O pz 98 0.154306 4 C px
280 -0.139324 11 C pz 102 0.138377 4 C px
Vector 38 Occ=2.000000D+00 E=-3.770137D-01
MO Center= -4.9D-01, 1.3D+00, -6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.237123 3 O pz 71 0.218088 3 O pz
63 0.161707 3 O pz 9 0.143125 1 O pz
65 0.140994 3 O px 69 0.128562 3 O px
97 -0.125758 4 C s 336 0.116480 13 O px
280 0.114384 11 C pz 159 0.113758 6 C s
Vector 39 Occ=2.000000D+00 E=-3.736273D-01
MO Center= 1.0D-01, -1.5D+00, 3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.244678 14 O py 370 0.219774 14 O py
252 -0.212837 10 C s 256 -0.212946 10 C s
159 0.178725 6 C s 221 -0.175509 9 O py
362 0.167943 14 O py 225 -0.153796 9 O py
257 -0.150484 10 C px 281 0.147015 11 C s
Vector 40 Occ=2.000000D+00 E=-3.713562D-01
MO Center= -7.3D-01, 1.7D+00, -1.2D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.254600 1 O px 11 0.223155 1 O px
65 -0.222977 3 O px 69 -0.199103 3 O px
67 0.179079 3 O pz 3 0.171460 1 O px
71 0.160054 3 O pz 61 -0.149231 3 O px
63 0.120856 3 O pz 126 -0.096851 5 C s
Vector 41 Occ=2.000000D+00 E=-3.645230D-01
MO Center= -4.7D-01, -4.7D-01, -1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.161087 13 O px 367 0.157850 14 O pz
281 0.147810 11 C s 371 0.139636 14 O pz
340 0.138619 13 O px 8 0.129546 1 O py
9 -0.129775 1 O pz 159 0.125892 6 C s
13 -0.120609 1 O pz 365 -0.118130 14 O px
Vector 42 Occ=2.000000D+00 E=-3.618449D-01
MO Center= -7.2D-01, -7.2D-01, -4.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.316788 8 C s 130 -0.205136 5 C s
337 0.205287 13 O py 8 0.203383 1 O py
12 0.186894 1 O py 341 0.185158 13 O py
365 0.176870 14 O px 369 0.150685 14 O px
9 -0.146006 1 O pz 333 0.140050 13 O py
Vector 43 Occ=2.000000D+00 E=-3.528571D-01
MO Center= -5.1D-01, 3.6D-01, -5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.241141 3 O pz 71 0.221019 3 O pz
8 0.215207 1 O py 336 -0.197566 13 O px
12 0.186623 1 O py 340 -0.172000 13 O px
63 0.163753 3 O pz 4 0.146986 1 O py
337 -0.138217 13 O py 332 -0.134194 13 O px
Vector 44 Occ=2.000000D+00 E=-3.491066D-01
MO Center= 4.0D-01, -2.3D-01, 2.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.187819 9 O py 225 0.165960 9 O py
125 0.138788 5 C pz 8 0.130611 1 O py
154 0.129984 6 C pz 217 0.126594 9 O py
336 0.122236 13 O px 366 0.121265 14 O py
278 0.119756 11 C px 12 0.119041 1 O py
Vector 45 Occ=2.000000D+00 E=-3.407083D-01
MO Center= -4.2D-01, -1.6D+00, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.245290 14 O py 370 0.230968 14 O py
367 -0.195168 14 O pz 371 -0.170724 14 O pz
362 0.165362 14 O py 256 -0.161414 10 C s
257 -0.158670 10 C px 341 -0.133652 13 O py
363 -0.132973 14 O pz 337 -0.128313 13 O py
Vector 46 Occ=2.000000D+00 E=-3.109750D-01
MO Center= 4.7D-01, -6.6D-02, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.189284 9 O pz 226 0.168376 9 O pz
94 -0.154418 4 C px 278 -0.149733 11 C px
249 0.134642 10 C px 218 0.127884 9 O pz
98 -0.124375 4 C px 282 -0.119256 11 C px
96 0.116916 4 C pz 100 0.111655 4 C pz
Vector 47 Occ=0.000000D+00 E=-1.931912D-01
MO Center= 8.0D-02, 2.7D-02, 1.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.265022 6 C s 314 -0.236353 12 N s
101 -0.197775 4 C s 278 -0.197017 11 C px
281 0.192231 11 C s 282 -0.189291 11 C px
198 -0.162025 8 C s 280 -0.150358 11 C pz
284 -0.136942 11 C pz 104 -0.135270 4 C pz
Vector 48 Occ=0.000000D+00 E=-1.176382D-01
MO Center= -6.3D-01, 5.7D-01, -7.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.364973 6 C s 40 -0.267012 2 N px
257 -0.245951 10 C px 36 -0.243323 2 N px
256 -0.244374 10 C s 69 0.198677 3 O px
11 0.197680 1 O px 284 -0.191834 11 C pz
198 0.190107 8 C s 65 0.178121 3 O px
Vector 49 Occ=0.000000D+00 E=-1.126240D-01
MO Center= 1.9D-01, -5.4D-01, 3.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.500893 8 C s 256 -0.388236 10 C s
159 0.349535 6 C s 130 -0.303650 5 C s
257 -0.226032 10 C px 131 -0.203679 5 C px
259 -0.200242 10 C pz 197 -0.196082 8 C pz
252 -0.189586 10 C s 129 0.173512 5 C pz
Vector 50 Occ=0.000000D+00 E=-4.506798D-02
MO Center= 7.3D-02, -5.3D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.292400 5 C px 255 -0.278669 10 C pz
259 -0.275461 10 C pz 43 0.244398 2 N s
133 -0.225829 5 C pz 162 0.225044 6 C pz
104 0.222605 4 C pz 127 0.221049 5 C px
311 -0.215851 12 N px 158 0.211684 6 C pz
Vector 51 Occ=0.000000D+00 E=-3.541155D-02
MO Center= 4.0D-01, 6.2D-01, 2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.382751 8 C s 101 1.039277 4 C s
159 -0.958665 6 C s 130 -0.894746 5 C s
102 0.714650 4 C px 259 -0.690567 10 C pz
256 -0.646495 10 C s 314 0.623001 12 N s
257 -0.467156 10 C px 178 0.458304 7 H s
Vector 52 Occ=0.000000D+00 E=-1.054345D-02
MO Center= 1.1D+00, 2.3D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.359283 15 H s 178 1.973200 7 H s
132 -1.759200 5 C py 43 -1.430720 2 N s
160 -1.053156 6 C px 104 -1.005769 4 C pz
103 0.951991 4 C py 162 -0.946770 6 C pz
102 -0.814732 4 C px 130 -0.659766 5 C s
Vector 53 Occ=0.000000D+00 E= 1.507101D-02
MO Center= 5.9D-01, 8.0D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.648133 2 N s 101 -2.543747 4 C s
103 -2.539979 4 C py 178 2.172581 7 H s
314 2.110120 12 N s 130 -1.874910 5 C s
104 1.350701 4 C pz 285 -1.252650 11 C s
72 -1.174567 3 O s 256 -1.110730 10 C s
Vector 54 Occ=0.000000D+00 E= 1.719761D-02
MO Center= 9.4D-01, 8.7D-01, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.479026 6 C s 101 -3.771688 4 C s
391 -3.075261 15 H s 178 2.873650 7 H s
132 2.842046 5 C py 103 -2.722900 4 C py
314 -2.152637 12 N s 160 -2.073884 6 C px
162 -1.930861 6 C pz 258 -1.804968 10 C py
Vector 55 Occ=0.000000D+00 E= 2.656190D-02
MO Center= 6.1D-01, 1.1D+00, 1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -3.479280 15 H s 178 3.384356 7 H s
159 2.868634 6 C s 132 2.593225 5 C py
256 -2.510131 10 C s 198 2.382299 8 C s
257 -2.320755 10 C px 160 -2.153863 6 C px
43 -1.627114 2 N s 161 -1.487763 6 C py
Vector 56 Occ=0.000000D+00 E= 3.841468D-02
MO Center= 3.5D-01, 8.5D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.507106 5 C pz 161 -1.326726 6 C py
199 -1.277440 8 C px 101 1.230615 4 C s
256 -1.188345 10 C s 198 1.150957 8 C s
257 -1.102726 10 C px 14 0.925160 1 O s
72 0.803279 3 O s 372 -0.784478 14 O s
Vector 57 Occ=0.000000D+00 E= 5.403178D-02
MO Center= 3.8D-02, -2.7D-01, 1.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.120026 8 C s 130 -9.011236 5 C s
258 -4.750050 10 C py 256 -3.502280 10 C s
103 -3.448465 4 C py 104 3.354172 4 C pz
287 3.337637 11 C py 43 3.260896 2 N s
161 2.979006 6 C py 102 2.745578 4 C px
Vector 58 Occ=0.000000D+00 E= 5.513204D-02
MO Center= -6.2D-01, 2.6D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.232680 6 C s 178 -2.407201 7 H s
43 -2.091962 2 N s 101 -2.020581 4 C s
14 1.991809 1 O s 391 1.978354 15 H s
161 1.716029 6 C py 314 -1.590008 12 N s
131 -1.580457 5 C px 199 1.543277 8 C px
Vector 59 Occ=0.000000D+00 E= 6.512932D-02
MO Center= 1.5D+00, 3.5D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.692199 4 C s 159 -10.230573 6 C s
198 7.738821 8 C s 133 4.091037 5 C pz
104 3.906767 4 C pz 131 3.902439 5 C px
199 -3.659801 8 C px 102 3.533472 4 C px
314 -3.198235 12 N s 130 -3.119223 5 C s
Vector 60 Occ=0.000000D+00 E= 7.126028D-02
MO Center= 3.6D-01, 4.2D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.379593 8 C s 256 -7.269276 10 C s
130 -6.857220 5 C s 259 -4.982360 10 C pz
257 -4.392645 10 C px 287 3.791457 11 C py
101 3.409006 4 C s 199 -2.763830 8 C px
285 -2.587138 11 C s 102 2.464677 4 C px
Vector 61 Occ=0.000000D+00 E= 7.931583D-02
MO Center= 4.5D-01, 6.4D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.723850 6 C s 43 -3.349667 2 N s
256 -2.781918 10 C s 161 -2.316778 6 C py
201 -2.308997 8 C pz 102 -2.169924 4 C px
200 -2.123683 8 C py 257 -2.070962 10 C px
72 1.849866 3 O s 14 1.815183 1 O s
Vector 62 Occ=0.000000D+00 E= 9.883171D-02
MO Center= 2.3D-01, 1.1D+00, 6.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.167366 6 C s 132 6.418333 5 C py
391 -5.993348 15 H s 257 -4.495832 10 C px
314 -4.385816 12 N s 287 3.667915 11 C py
201 -3.183912 8 C pz 160 3.036657 6 C px
286 2.913737 11 C px 199 -2.877951 8 C px
Vector 63 Occ=0.000000D+00 E= 1.002228D-01
MO Center= 9.5D-01, 9.8D-01, 6.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.490446 6 C s 256 -8.137920 10 C s
200 -6.336850 8 C py 257 -6.031459 10 C px
178 5.271323 7 H s 259 -4.255503 10 C pz
104 -4.195072 4 C pz 43 -3.987128 2 N s
162 -3.831501 6 C pz 287 3.663924 11 C py
Vector 64 Occ=0.000000D+00 E= 1.030452D-01
MO Center= 9.7D-01, 6.4D-01, 6.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.697015 4 C s 198 3.307493 8 C s
178 -3.144660 7 H s 133 3.059649 5 C pz
131 2.895845 5 C px 200 -2.856960 8 C py
391 -2.274586 15 H s 287 2.098434 11 C py
227 -1.899376 9 O s 160 1.557308 6 C px
Vector 65 Occ=0.000000D+00 E= 1.126128D-01
MO Center= -8.8D-02, -4.1D-01, 9.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.480140 6 C s 101 -8.243294 4 C s
198 -6.888473 8 C s 103 -5.044215 4 C py
43 4.428275 2 N s 102 -3.838944 4 C px
130 3.759797 5 C s 200 -3.537695 8 C py
372 3.217569 14 O s 133 -3.126499 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.191623D-01
MO Center= 5.7D-01, 6.0D-01, 7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -11.399196 10 C s 198 11.142319 8 C s
259 -8.673945 10 C pz 314 7.638457 12 N s
257 -7.001862 10 C px 133 5.698327 5 C pz
101 5.363186 4 C s 200 -5.265534 8 C py
287 5.214461 11 C py 199 -5.109429 8 C px
Vector 67 Occ=0.000000D+00 E= 1.222336D-01
MO Center= 3.3D-01, 3.8D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -3.877006 10 C px 178 3.591750 7 H s
256 -3.563414 10 C s 259 -3.293523 10 C pz
132 3.242495 5 C py 161 -2.996256 6 C py
200 -2.938999 8 C py 314 2.855453 12 N s
288 2.772061 11 C pz 343 -2.564636 13 O s
Vector 68 Occ=0.000000D+00 E= 1.248036D-01
MO Center= 5.1D-02, 3.9D-01, 1.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.513910 4 C s 198 8.431055 8 C s
256 -7.425305 10 C s 259 -6.863441 10 C pz
102 5.190781 4 C px 103 5.162521 4 C py
131 5.038627 5 C px 159 -4.480325 6 C s
200 -4.325183 8 C py 286 -4.077705 11 C px
Vector 69 Occ=0.000000D+00 E= 1.301922D-01
MO Center= 4.0D-01, 4.0D-01, 6.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -18.209461 8 C s 159 17.263441 6 C s
101 -14.869231 4 C s 130 12.900186 5 C s
103 -8.745538 4 C py 43 8.564797 2 N s
314 -7.222737 12 N s 258 -5.259247 10 C py
133 -4.643880 5 C pz 131 -4.269926 5 C px
Vector 70 Occ=0.000000D+00 E= 1.334114D-01
MO Center= 8.4D-01, 1.7D+00, 1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.323848 6 C s 132 11.916883 5 C py
101 -9.827647 4 C s 391 -9.270129 15 H s
160 -8.782672 6 C px 178 8.119957 7 H s
198 6.087712 8 C s 256 -5.635326 10 C s
102 -5.553309 4 C px 257 -5.313513 10 C px
Vector 71 Occ=0.000000D+00 E= 1.349172D-01
MO Center= 2.4D-01, 7.6D-03, 6.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 6.038544 6 C py 198 4.626704 8 C s
130 -4.560458 5 C s 43 4.123668 2 N s
201 3.536317 8 C pz 199 3.416021 8 C px
160 -3.226622 6 C px 286 3.103119 11 C px
72 -2.859525 3 O s 101 -2.652677 4 C s
Vector 72 Occ=0.000000D+00 E= 1.453304D-01
MO Center= 1.4D-01, 2.7D-01, 6.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.768431 6 C s 256 -15.705400 10 C s
101 -14.525434 4 C s 198 8.551088 8 C s
314 7.300182 12 N s 257 -6.992933 10 C px
200 -6.742871 8 C py 130 -6.199959 5 C s
131 -5.458081 5 C px 259 -5.113144 10 C pz
Vector 73 Occ=0.000000D+00 E= 1.545387D-01
MO Center= 2.4D-01, 8.4D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.691400 6 C s 256 -16.850775 10 C s
198 14.820299 8 C s 200 -10.971514 8 C py
257 -9.035719 10 C px 199 -8.771544 8 C px
130 -6.869688 5 C s 201 -6.829597 8 C pz
131 -5.767097 5 C px 101 -5.663484 4 C s
Vector 74 Occ=0.000000D+00 E= 1.603220D-01
MO Center= 2.6D-01, 4.8D-01, -1.3D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.883766 6 C s 200 -9.535172 8 C py
257 -8.750039 10 C px 256 -8.484977 10 C s
201 -7.502093 8 C pz 72 6.164420 3 O s
45 -5.373391 2 N py 161 -5.101546 6 C py
104 4.803775 4 C pz 130 4.382474 5 C s
Vector 75 Occ=0.000000D+00 E= 1.646968D-01
MO Center= 1.8D-02, -3.9D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.812714 10 C s 159 -10.436040 6 C s
198 -8.722319 8 C s 200 8.757303 8 C py
199 8.681379 8 C px 43 -7.140610 2 N s
314 -6.917928 12 N s 285 6.324931 11 C s
372 5.869340 14 O s 161 5.617271 6 C py
Vector 76 Occ=0.000000D+00 E= 1.696212D-01
MO Center= -2.3D-01, 5.7D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.582179 2 N s 101 -19.552932 4 C s
103 -17.533459 4 C py 257 17.148740 10 C px
198 -15.013791 8 C s 256 13.315973 10 C s
259 11.266302 10 C pz 133 -11.101140 5 C pz
131 -10.354066 5 C px 161 9.513565 6 C py
Vector 77 Occ=0.000000D+00 E= 1.761436D-01
MO Center= -1.6D-01, -1.1D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -20.324720 6 C s 101 18.873299 4 C s
104 12.918452 4 C pz 131 12.810572 5 C px
314 12.275841 12 N s 43 9.339343 2 N s
133 9.334035 5 C pz 160 7.998481 6 C px
161 -7.632462 6 C py 256 -6.104572 10 C s
Vector 78 Occ=0.000000D+00 E= 1.836291D-01
MO Center= -3.5D-01, -1.0D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 51.385116 8 C s 130 -35.209576 5 C s
256 -18.111538 10 C s 257 -13.302189 10 C px
104 12.901571 4 C pz 43 12.013330 2 N s
259 -11.240099 10 C pz 101 10.647462 4 C s
287 8.899090 11 C py 285 -8.663343 11 C s
Vector 79 Occ=0.000000D+00 E= 1.867234D-01
MO Center= 1.3D-01, -3.6D-02, -3.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.215879 8 C s 130 -22.384393 5 C s
314 -15.520569 12 N s 258 -13.016452 10 C py
101 12.872309 4 C s 159 -11.328190 6 C s
287 9.573787 11 C py 257 -7.924993 10 C px
343 6.643770 13 O s 288 -6.042623 11 C pz
Vector 80 Occ=0.000000D+00 E= 1.920121D-01
MO Center= 3.8D-01, 2.8D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 64.567156 6 C s 101 -48.781451 4 C s
131 -24.544588 5 C px 103 -20.076724 4 C py
104 -19.612452 4 C pz 133 -16.596765 5 C pz
161 15.300709 6 C py 256 -15.224191 10 C s
160 -14.852868 6 C px 130 -14.335149 5 C s
Vector 81 Occ=0.000000D+00 E= 1.991082D-01
MO Center= -7.3D-02, 2.7D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -14.925607 8 C s 130 13.880734 5 C s
161 -13.927532 6 C py 133 10.053863 5 C pz
101 8.619276 4 C s 200 -8.649123 8 C py
131 8.488081 5 C px 160 7.936334 6 C px
314 -6.449469 12 N s 199 -5.839799 8 C px
Vector 82 Occ=0.000000D+00 E= 2.004630D-01
MO Center= 1.9D-01, 6.2D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 38.975991 6 C s 198 33.901230 8 C s
130 -22.201033 5 C s 101 -18.857166 4 C s
256 -15.911015 10 C s 131 -15.069629 5 C px
257 -13.608426 10 C px 161 13.191665 6 C py
133 -11.768026 5 C pz 259 -9.044387 10 C pz
Vector 83 Occ=0.000000D+00 E= 2.058548D-01
MO Center= 1.0D+00, -2.8D-02, 5.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 40.703190 6 C py 198 31.624052 8 C s
130 -31.420693 5 C s 200 28.251524 8 C py
256 26.962591 10 C s 257 22.219594 10 C px
131 -20.229991 5 C px 133 -18.160526 5 C pz
160 -17.975291 6 C px 201 17.444672 8 C pz
Vector 84 Occ=0.000000D+00 E= 2.101009D-01
MO Center= -7.2D-01, 2.7D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.412821 8 C s 130 -17.601597 5 C s
161 14.893093 6 C py 131 -11.184891 5 C px
43 10.976872 2 N s 101 -8.200345 4 C s
200 7.882503 8 C py 201 6.588737 8 C pz
259 -5.966237 10 C pz 160 -5.658418 6 C px
Vector 85 Occ=0.000000D+00 E= 2.210738D-01
MO Center= 2.7D-02, -9.0D-01, 8.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.128974 10 C s 257 16.681870 10 C px
259 14.069919 10 C pz 314 -12.259675 12 N s
161 11.805323 6 C py 200 11.229049 8 C py
159 -8.449144 6 C s 103 -8.295771 4 C py
343 8.221126 13 O s 315 -7.727624 12 N px
Vector 86 Occ=0.000000D+00 E= 2.338918D-01
MO Center= -2.0D-01, 1.1D-02, 1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 38.126865 6 C s 101 -23.243752 4 C s
198 -14.387092 8 C s 256 -13.177190 10 C s
130 11.708073 5 C s 102 -9.558955 4 C px
200 -9.592846 8 C py 257 -9.166180 10 C px
161 -9.045915 6 C py 104 -8.581756 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.448022D-01
MO Center= -7.0D-01, 7.1D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 17.655493 6 C py 256 15.661446 10 C s
101 -15.506401 4 C s 131 -14.973501 5 C px
133 -14.648315 5 C pz 287 -12.098508 11 C py
257 11.342145 10 C px 200 11.259664 8 C py
314 -9.475642 12 N s 14 -7.139270 1 O s
Vector 88 Occ=0.000000D+00 E= 2.462309D-01
MO Center= 2.1D-02, 9.4D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.735660 6 C s 101 -33.315589 4 C s
43 15.853559 2 N s 131 -13.490732 5 C px
133 -12.532008 5 C pz 103 -11.282837 4 C py
161 8.608391 6 C py 256 -8.022657 10 C s
102 -7.889040 4 C px 160 -7.535779 6 C px
Vector 89 Occ=0.000000D+00 E= 2.515878D-01
MO Center= -2.0D-01, -2.6D-01, -5.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.064060 6 C s 256 -28.248157 10 C s
257 -17.619820 10 C px 198 17.489556 8 C s
101 -13.600281 4 C s 200 -13.103403 8 C py
287 11.289864 11 C py 132 9.155049 5 C py
259 -9.096991 10 C pz 314 8.598299 12 N s
Vector 90 Occ=0.000000D+00 E= 2.592295D-01
MO Center= -2.7D-01, 1.2D+00, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.305885 12 N s 132 -10.348643 5 C py
256 -10.268911 10 C s 391 7.870263 15 H s
159 7.823019 6 C s 101 -6.307434 4 C s
198 -6.255638 8 C s 259 -6.062632 10 C pz
285 -5.920929 11 C s 200 -5.793559 8 C py
Vector 91 Occ=0.000000D+00 E= 2.674662D-01
MO Center= 1.6D+00, -8.0D-01, 6.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.411862 8 C s 159 15.424666 6 C s
130 -14.880796 5 C s 101 -11.516505 4 C s
161 10.603836 6 C py 131 -10.152789 5 C px
133 -6.896252 5 C pz 317 6.236960 12 N pz
259 -6.156708 10 C pz 160 -5.855249 6 C px
Vector 92 Occ=0.000000D+00 E= 2.757700D-01
MO Center= -3.8D-01, 4.4D-01, -8.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.186708 4 C s 257 -17.779933 10 C px
256 -16.473438 10 C s 161 -16.173655 6 C py
133 15.137304 5 C pz 200 -14.813910 8 C py
103 12.992563 4 C py 131 12.782508 5 C px
259 -10.816141 10 C pz 199 -8.915209 8 C px
Vector 93 Occ=0.000000D+00 E= 2.828746D-01
MO Center= 1.2D-02, 4.8D-01, -5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 16.616306 10 C s 161 15.160466 6 C py
259 14.613682 10 C pz 314 -13.638369 12 N s
103 -12.462489 4 C py 131 -12.410890 5 C px
133 -10.377965 5 C pz 200 10.030013 8 C py
258 -8.932810 10 C py 257 8.363873 10 C px
Vector 94 Occ=0.000000D+00 E= 2.899039D-01
MO Center= 6.5D-01, -4.1D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 13.415748 8 C py 160 -12.146218 6 C px
103 -9.048957 4 C py 130 -8.021283 5 C s
101 -7.732458 4 C s 258 -6.975442 10 C py
43 6.627307 2 N s 132 6.180019 5 C py
257 6.160163 10 C px 198 5.995134 8 C s
Vector 95 Occ=0.000000D+00 E= 2.937963D-01
MO Center= -1.6D-01, 2.1D-01, 5.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 24.130811 6 C py 130 -16.457512 5 C s
133 -15.017929 5 C pz 256 15.016631 10 C s
200 14.855250 8 C py 198 13.449734 8 C s
131 -12.575214 5 C px 160 -11.088980 6 C px
257 10.752429 10 C px 101 -9.759946 4 C s
Vector 96 Occ=0.000000D+00 E= 2.969120D-01
MO Center= 4.7D-01, -2.8D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.466870 6 C s 104 9.659568 4 C pz
101 8.299795 4 C s 160 5.840433 6 C px
131 5.255281 5 C px 162 5.104956 6 C pz
43 4.885670 2 N s 46 -4.701770 2 N pz
314 4.300889 12 N s 178 -4.258821 7 H s
Vector 97 Occ=0.000000D+00 E= 3.010988D-01
MO Center= -3.7D-03, 7.3D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.783903 12 N s 159 6.397162 6 C s
256 -5.491875 10 C s 287 5.409710 11 C py
101 -5.189531 4 C s 160 -4.667673 6 C px
194 -4.417729 8 C s 103 -4.146485 4 C py
198 -4.080644 8 C s 178 3.925947 7 H s
Vector 98 Occ=0.000000D+00 E= 3.063986D-01
MO Center= -6.9D-01, 5.5D-01, -6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.449739 8 C s 101 23.915112 4 C s
159 -21.584406 6 C s 130 -15.919043 5 C s
103 14.633274 4 C py 102 11.989926 4 C px
45 -9.325360 2 N py 257 -8.770990 10 C px
44 -8.194511 2 N px 259 -7.889627 10 C pz
Vector 99 Occ=0.000000D+00 E= 3.115781D-01
MO Center= -2.0D-01, -3.5D-01, 1.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.031331 8 C s 130 -17.803887 5 C s
161 12.998585 6 C py 314 10.123693 12 N s
102 8.967492 4 C px 200 8.564881 8 C py
43 -8.047546 2 N s 159 -7.240415 6 C s
131 -7.125251 5 C px 287 6.786785 11 C py
Vector 100 Occ=0.000000D+00 E= 3.184036D-01
MO Center= 9.1D-02, 8.5D-02, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.003409 4 C s 159 -38.557045 6 C s
131 21.265633 5 C px 161 -17.290771 6 C py
104 16.783229 4 C pz 133 15.982081 5 C pz
103 11.781308 4 C py 160 9.923715 6 C px
257 -8.713578 10 C px 198 8.581724 8 C s
Vector 101 Occ=0.000000D+00 E= 3.273894D-01
MO Center= 5.9D-01, -7.6D-01, 6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.459435 8 C s 159 27.874166 6 C s
130 -22.602308 5 C s 101 -16.723536 4 C s
256 -14.853649 10 C s 160 -12.743552 6 C px
161 11.866931 6 C py 131 -11.438030 5 C px
132 10.352004 5 C py 257 -9.267695 10 C px
Vector 102 Occ=0.000000D+00 E= 3.360288D-01
MO Center= 5.3D-01, -1.4D-01, -7.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.407171 6 C s 101 -14.225535 4 C s
198 13.715022 8 C s 130 -11.859447 5 C s
131 -11.640487 5 C px 161 9.346719 6 C py
103 -8.782854 4 C py 133 -7.441535 5 C pz
104 -7.036575 4 C pz 160 -6.665762 6 C px
Vector 103 Occ=0.000000D+00 E= 3.392974D-01
MO Center= 2.4D-03, 6.7D-01, 7.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.182987 6 C s 101 -12.249452 4 C s
287 -8.993666 11 C py 288 8.837808 11 C pz
259 -7.863810 10 C pz 45 -7.725573 2 N py
132 6.287125 5 C py 258 5.993915 10 C py
104 -5.746006 4 C pz 257 -5.422297 10 C px
Vector 104 Occ=0.000000D+00 E= 3.399844D-01
MO Center= 1.0D+00, -6.3D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -7.425837 8 C pz 259 6.826513 10 C pz
104 6.778631 4 C pz 288 -6.245690 11 C pz
199 -5.711381 8 C px 159 -5.554396 6 C s
317 -5.555700 12 N pz 198 5.436173 8 C s
161 -5.132071 6 C py 101 5.089540 4 C s
Vector 105 Occ=0.000000D+00 E= 3.496420D-01
MO Center= -1.5D-01, -5.5D-01, 1.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 45.719947 6 C s 101 -25.726147 4 C s
256 -16.625758 10 C s 257 -16.388061 10 C px
103 -10.555555 4 C py 131 -10.306689 5 C px
132 10.297808 5 C py 102 -9.728450 4 C px
104 -9.376160 4 C pz 315 9.078422 12 N px
Vector 106 Occ=0.000000D+00 E= 3.566381D-01
MO Center= -3.6D-02, -1.7D+00, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.997027 6 C s 257 -16.386499 10 C px
101 -15.925467 4 C s 256 -15.338721 10 C s
198 14.588838 8 C s 130 -10.882965 5 C s
104 -10.562629 4 C pz 259 -8.812686 10 C pz
288 7.984568 11 C pz 131 -7.137012 5 C px
Vector 107 Occ=0.000000D+00 E= 3.627095D-01
MO Center= 3.3D-02, -6.6D-01, -2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 30.581541 10 C s 257 23.926471 10 C px
200 20.758280 8 C py 259 19.283549 10 C pz
198 -17.455580 8 C s 103 -17.326501 4 C py
101 -13.642495 4 C s 161 13.481560 6 C py
199 12.891104 8 C px 201 10.610996 8 C pz
Vector 108 Occ=0.000000D+00 E= 3.763388D-01
MO Center= 1.3D-01, 7.2D-01, -1.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -14.824815 10 C s 43 14.215267 2 N s
101 13.126805 4 C s 257 -12.333230 10 C px
161 -11.863988 6 C py 200 -10.862757 8 C py
104 8.383881 4 C pz 133 8.358403 5 C pz
131 8.257214 5 C px 201 -8.231079 8 C pz
Vector 109 Occ=0.000000D+00 E= 3.807709D-01
MO Center= 1.9D-01, -9.3D-01, 5.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.323733 8 C s 101 21.017857 4 C s
256 -14.090063 10 C s 159 -13.830112 6 C s
130 -11.732080 5 C s 104 11.270118 4 C pz
257 -11.203098 10 C px 133 10.506914 5 C pz
131 9.344644 5 C px 102 8.988244 4 C px
Vector 110 Occ=0.000000D+00 E= 3.853904D-01
MO Center= 7.7D-02, -7.1D-01, 3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -24.363802 12 N s 198 22.650091 8 C s
43 17.583635 2 N s 200 17.601698 8 C py
130 -17.310407 5 C s 161 13.171876 6 C py
256 10.868854 10 C s 258 -10.541737 10 C py
372 10.317386 14 O s 132 9.528838 5 C py
Vector 111 Occ=0.000000D+00 E= 3.869380D-01
MO Center= -3.3D-01, -6.3D-01, 3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.035559 4 C s 161 -11.814485 6 C py
159 -11.718171 6 C s 131 11.073208 5 C px
133 10.805899 5 C pz 314 -10.328463 12 N s
256 -9.618576 10 C s 198 9.404612 8 C s
199 -8.199899 8 C px 104 7.498110 4 C pz
Vector 112 Occ=0.000000D+00 E= 3.952009D-01
MO Center= 3.0D-01, -1.7D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 24.107590 12 N s 198 19.977007 8 C s
130 -14.428590 5 C s 256 -12.520557 10 C s
259 -12.175835 10 C pz 343 -12.072912 13 O s
258 6.702239 10 C py 199 -5.608347 8 C px
317 5.559643 12 N pz 285 -5.416810 11 C s
Vector 113 Occ=0.000000D+00 E= 4.019631D-01
MO Center= -3.5D-01, 9.0D-01, -4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.137859 2 N s 101 -14.799319 4 C s
14 -11.725891 1 O s 133 -9.493013 5 C pz
161 9.434294 6 C py 131 -7.868455 5 C px
159 7.725888 6 C s 287 -7.349550 11 C py
314 6.371442 12 N s 281 -6.019696 11 C s
Vector 114 Occ=0.000000D+00 E= 4.170671D-01
MO Center= 1.5D-01, 7.0D-01, -5.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.606615 6 C s 43 28.490481 2 N s
101 -26.992638 4 C s 256 -26.050688 10 C s
314 25.570311 12 N s 200 -14.334969 8 C py
72 -10.989696 3 O s 259 -10.843501 10 C pz
103 -9.601962 4 C py 257 -8.785451 10 C px
Vector 115 Occ=0.000000D+00 E= 4.278853D-01
MO Center= 4.6D-01, 5.7D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.808878 6 C s 101 -13.794748 4 C s
256 -13.075606 10 C s 257 -8.700944 10 C px
194 -8.631497 8 C s 200 -7.441195 8 C py
372 6.054644 14 O s 43 5.076659 2 N s
131 -5.053864 5 C px 72 -4.777984 3 O s
Vector 116 Occ=0.000000D+00 E= 4.326970D-01
MO Center= 3.7D-02, -4.2D-01, -1.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.524864 6 C s 101 -16.799802 4 C s
131 -11.178772 5 C px 281 -9.872249 11 C s
372 -8.474101 14 O s 103 -8.371214 4 C py
133 -8.333174 5 C pz 198 7.701211 8 C s
161 7.476062 6 C py 314 6.487002 12 N s
Vector 117 Occ=0.000000D+00 E= 4.424864D-01
MO Center= 1.4D-01, 5.4D-01, 5.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.630960 6 C s 198 7.823460 8 C s
281 7.651761 11 C s 126 7.153846 5 C s
155 -5.871618 6 C s 343 4.791363 13 O s
101 -4.662557 4 C s 288 4.101565 11 C pz
104 -3.993082 4 C pz 130 -3.895807 5 C s
Vector 118 Occ=0.000000D+00 E= 4.705722D-01
MO Center= 3.8D-01, 7.1D-01, 4.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.276427 2 N s 252 13.147853 10 C s
256 10.368826 10 C s 198 -10.238085 8 C s
97 -8.999933 4 C s 14 -8.476481 1 O s
257 8.304122 10 C px 200 7.677128 8 C py
199 6.850641 8 C px 126 -6.643493 5 C s
Vector 119 Occ=0.000000D+00 E= 4.838841D-01
MO Center= -7.1D-02, 1.1D+00, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.126998 3 O s 14 -13.794044 1 O s
45 -12.524097 2 N py 198 12.424825 8 C s
101 11.253714 4 C s 314 -10.563921 12 N s
103 9.582712 4 C py 46 -8.250835 2 N pz
257 -8.066143 10 C px 252 -7.185562 10 C s
Vector 120 Occ=0.000000D+00 E= 4.888684D-01
MO Center= -1.5D-01, -2.6D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 17.588187 13 O s 159 -14.650570 6 C s
314 -11.398072 12 N s 72 10.959326 3 O s
372 -10.439283 14 O s 315 -10.377632 12 N px
317 -9.996401 12 N pz 256 9.734341 10 C s
43 -8.611645 2 N s 101 7.181898 4 C s
Vector 121 Occ=0.000000D+00 E= 5.011635D-01
MO Center= -3.1D-02, 6.8D-01, 3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.146237 3 O s 45 -13.727503 2 N py
343 -13.548641 13 O s 103 13.194189 4 C py
14 -12.068514 1 O s 256 -10.000217 10 C s
259 -9.779364 10 C pz 101 9.414887 4 C s
372 9.279865 14 O s 257 -9.051616 10 C px
Vector 122 Occ=0.000000D+00 E= 5.042662D-01
MO Center= 2.0D-01, -7.9D-02, 3.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.322680 14 O s 198 8.495292 8 C s
161 8.409362 6 C py 159 -8.113428 6 C s
256 7.369297 10 C s 314 -7.122027 12 N s
101 5.864551 4 C s 72 5.539284 3 O s
200 5.499821 8 C py 43 -5.223140 2 N s
Vector 123 Occ=0.000000D+00 E= 5.138670D-01
MO Center= -4.3D-01, -3.7D-01, -1.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.503419 6 C s 198 16.257443 8 C s
372 15.810959 14 O s 130 -13.514711 5 C s
101 -12.125926 4 C s 256 -11.714496 10 C s
257 -9.613762 10 C px 317 9.516898 12 N pz
315 9.314912 12 N px 343 -9.357995 13 O s
Vector 124 Occ=0.000000D+00 E= 5.175443D-01
MO Center= 2.5D-01, 8.3D-01, 3.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.287064 6 C s 103 -11.917031 4 C py
101 -10.772367 4 C s 72 -10.641644 3 O s
45 9.973526 2 N py 314 -9.981530 12 N s
343 8.824296 13 O s 14 7.701067 1 O s
259 7.445428 10 C pz 97 -7.086709 4 C s
Vector 125 Occ=0.000000D+00 E= 5.377349D-01
MO Center= 1.2D-01, 1.7D-01, 2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.341507 10 C s 257 17.412525 10 C px
198 -16.114051 8 C s 159 -14.383830 6 C s
259 12.251282 10 C pz 343 10.756252 13 O s
126 -10.192375 5 C s 200 9.817016 8 C py
161 9.489866 6 C py 155 8.173844 6 C s
Vector 126 Occ=0.000000D+00 E= 5.411892D-01
MO Center= -2.8D-01, 2.8D-02, -1.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.841060 8 C s 130 -13.641274 5 C s
159 -12.255489 6 C s 14 -11.821010 1 O s
45 -10.529084 2 N py 101 10.575886 4 C s
155 9.420494 6 C s 43 9.252114 2 N s
281 8.911712 11 C s 72 7.718655 3 O s
Vector 127 Occ=0.000000D+00 E= 5.455443D-01
MO Center= 1.1D-01, 4.2D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.591907 2 N s 72 -8.943319 3 O s
198 -8.979153 8 C s 257 7.891308 10 C px
103 -7.001915 4 C py 372 -7.026740 14 O s
252 -6.922081 10 C s 259 5.616678 10 C pz
314 5.400329 12 N s 101 -5.171773 4 C s
Vector 128 Occ=0.000000D+00 E= 5.565960D-01
MO Center= 3.0D-01, 7.3D-01, 3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.071870 6 C s 43 13.290531 2 N s
97 -12.749582 4 C s 161 12.756035 6 C py
198 11.014377 8 C s 130 -10.952680 5 C s
200 9.479550 8 C py 257 8.788599 10 C px
126 8.449118 5 C s 256 8.325240 10 C s
Vector 129 Occ=0.000000D+00 E= 5.588795D-01
MO Center= -2.9D-01, -3.2D-01, -4.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.785822 8 C s 130 -19.006085 5 C s
372 11.331703 14 O s 343 -11.021888 13 O s
161 10.544650 6 C py 317 10.152337 12 N pz
43 9.658206 2 N s 259 -8.097423 10 C pz
14 -7.870661 1 O s 160 -7.436896 6 C px
Vector 130 Occ=0.000000D+00 E= 5.718599D-01
MO Center= 5.7D-01, 8.8D-01, 7.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.276467 10 C s 161 9.097082 6 C py
257 7.275402 10 C px 200 7.217297 8 C py
259 6.631232 10 C pz 199 6.357857 8 C px
133 -6.245217 5 C pz 287 -6.128547 11 C py
159 -5.230114 6 C s 160 -5.149386 6 C px
Vector 131 Occ=0.000000D+00 E= 5.884827D-01
MO Center= -1.9D-01, 8.3D-01, 2.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.359120 2 N s 159 11.303390 6 C s
256 -7.437580 10 C s 97 -7.178826 4 C s
103 -6.665321 4 C py 132 6.503298 5 C py
14 -6.157890 1 O s 252 -5.304427 10 C s
257 -5.098256 10 C px 101 -5.004061 4 C s
Vector 132 Occ=0.000000D+00 E= 5.926491D-01
MO Center= 7.9D-01, 9.0D-02, 4.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.419948 6 C s 101 -8.545016 4 C s
256 -6.566604 10 C s 200 -5.225778 8 C py
343 5.022905 13 O s 372 -4.114412 14 O s
162 -3.799441 6 C pz 315 -3.718271 12 N px
104 -3.094700 4 C pz 198 -2.993853 8 C s
Vector 133 Occ=0.000000D+00 E= 6.046032D-01
MO Center= 4.2D-01, 4.1D-01, 6.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.359490 12 N s 194 8.715989 8 C s
132 -8.251624 5 C py 343 -8.011660 13 O s
126 -7.756187 5 C s 258 7.195728 10 C py
72 7.019869 3 O s 155 -6.705358 6 C s
159 -6.625316 6 C s 198 -6.495386 8 C s
Vector 134 Occ=0.000000D+00 E= 6.181147D-01
MO Center= 4.5D-01, 1.3D-01, 2.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.203790 6 C s 314 11.439383 12 N s
194 11.317179 8 C s 101 -11.083361 4 C s
43 9.530096 2 N s 256 -8.944973 10 C s
343 -6.796888 13 O s 259 -6.512609 10 C pz
155 -6.415790 6 C s 252 -6.236496 10 C s
Vector 135 Occ=0.000000D+00 E= 6.307876D-01
MO Center= 6.7D-01, 8.3D-01, 4.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -8.278977 12 N s 130 8.235856 5 C s
198 -7.726799 8 C s 160 6.200668 6 C px
343 5.573908 13 O s 101 5.003146 4 C s
97 4.561400 4 C s 259 4.503705 10 C pz
256 3.960679 10 C s 317 -3.824673 12 N pz
Vector 136 Occ=0.000000D+00 E= 6.448360D-01
MO Center= 8.9D-01, 1.1D+00, 1.0D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.277876 6 C s 101 -16.032464 4 C s
132 10.447892 5 C py 155 -8.784585 6 C s
160 -8.809056 6 C px 162 -8.336119 6 C pz
256 -7.796374 10 C s 102 -7.660008 4 C px
103 -7.574852 4 C py 104 -7.260816 4 C pz
Vector 137 Occ=0.000000D+00 E= 6.556871D-01
MO Center= 1.3D-01, -5.1D-03, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.677172 12 N s 252 -8.980794 10 C s
256 -6.741119 10 C s 343 -6.557412 13 O s
132 -5.916737 5 C py 103 5.401035 4 C py
97 -4.859214 4 C s 131 4.136479 5 C px
254 4.029851 10 C py 259 -3.819187 10 C pz
Vector 138 Occ=0.000000D+00 E= 6.664025D-01
MO Center= 1.2D+00, 5.0D-02, 8.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.649246 8 C s 43 9.626622 2 N s
281 9.587856 11 C s 194 9.350561 8 C s
159 -8.824135 6 C s 126 8.642645 5 C s
130 -7.602395 5 C s 101 7.263951 4 C s
227 -6.352419 9 O s 155 -6.276780 6 C s
Vector 139 Occ=0.000000D+00 E= 6.759341D-01
MO Center= 2.0D-01, 9.2D-01, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.249316 4 C s 198 17.266116 8 C s
43 -14.389884 2 N s 130 -10.519932 5 C s
281 -7.904535 11 C s 287 7.081206 11 C py
155 -5.938846 6 C s 314 5.792292 12 N s
14 5.057858 1 O s 256 -4.998350 10 C s
Vector 140 Occ=0.000000D+00 E= 6.960488D-01
MO Center= 3.2D-01, 3.2D-01, 5.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.767492 8 C s 252 -10.212993 10 C s
281 9.432555 11 C s 161 -9.253562 6 C py
126 -9.096648 5 C s 198 -8.343002 8 C s
130 6.583291 5 C s 131 6.514239 5 C px
101 5.993537 4 C s 97 -5.508907 4 C s
Vector 141 Occ=0.000000D+00 E= 7.112070D-01
MO Center= 4.6D-02, 6.5D-01, 2.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.518234 6 C s 101 -16.571626 4 C s
194 -10.714147 8 C s 131 -8.619684 5 C px
97 8.266558 4 C s 126 -7.722381 5 C s
130 -7.612036 5 C s 198 7.238743 8 C s
160 -7.127877 6 C px 161 7.008046 6 C py
Vector 142 Occ=0.000000D+00 E= 7.155860D-01
MO Center= 9.8D-02, -6.2D-02, 4.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.036960 5 C s 97 -11.994832 4 C s
252 -11.575750 10 C s 155 -9.139323 6 C s
101 -8.769638 4 C s 161 7.907734 6 C py
194 7.743705 8 C s 281 7.622515 11 C s
256 7.187314 10 C s 310 6.242377 12 N s
Vector 143 Occ=0.000000D+00 E= 7.283084D-01
MO Center= 3.3D-01, 2.0D-01, 2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.306926 10 C s 256 14.442139 10 C s
281 -11.354772 11 C s 198 -10.333656 8 C s
314 -10.300671 12 N s 159 -9.750945 6 C s
257 7.024383 10 C px 155 -6.426422 6 C s
259 6.398355 10 C pz 196 6.295990 8 C py
Vector 144 Occ=0.000000D+00 E= 7.466165D-01
MO Center= -3.3D-01, -6.6D-01, 1.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.419523 10 C s 198 -12.166626 8 C s
97 11.263316 4 C s 310 10.015000 12 N s
159 -9.611775 6 C s 257 8.974672 10 C px
281 -8.727495 11 C s 259 7.926393 10 C pz
130 7.064725 5 C s 314 -7.018636 12 N s
Vector 145 Occ=0.000000D+00 E= 7.521578D-01
MO Center= 1.6D-01, 8.3D-01, 1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.384143 6 C s 39 9.554944 2 N s
101 8.047660 4 C s 198 -7.452800 8 C s
155 7.205343 6 C s 126 -7.019621 5 C s
281 -6.215502 11 C s 130 5.994236 5 C s
310 5.823251 12 N s 161 -5.234822 6 C py
Vector 146 Occ=0.000000D+00 E= 7.773602D-01
MO Center= 1.3D-01, 9.8D-02, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.867302 8 C s 281 -6.287231 11 C s
314 5.400503 12 N s 310 -4.977280 12 N s
39 -4.919068 2 N s 227 -4.310470 9 O s
126 3.580415 5 C s 198 2.788432 8 C s
256 -2.761821 10 C s 128 -2.603821 5 C py
Vector 147 Occ=0.000000D+00 E= 7.792450D-01
MO Center= 4.7D-02, 3.5D-01, 3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 24.179374 11 C s 97 -14.307090 4 C s
252 -10.083338 10 C s 155 -9.406910 6 C s
257 8.370793 10 C px 256 6.927856 10 C s
159 -6.883236 6 C s 99 6.471753 4 C py
43 6.005217 2 N s 194 5.752695 8 C s
Vector 148 Occ=0.000000D+00 E= 7.971838D-01
MO Center= -1.5D-01, 7.6D-02, 1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 13.622670 10 C s 283 12.598074 11 C py
99 10.207974 4 C py 97 -8.179504 4 C s
198 7.920605 8 C s 253 -6.066137 10 C px
126 -5.165559 5 C s 282 -5.068125 11 C px
257 -4.809029 10 C px 255 -4.701417 10 C pz
Vector 149 Occ=0.000000D+00 E= 8.067464D-01
MO Center= 7.8D-01, -4.4D-03, 4.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.316967 6 C s 198 10.698305 8 C s
97 -9.774665 4 C s 253 -9.577212 10 C px
283 9.537451 11 C py 130 -9.195796 5 C s
101 -8.772500 4 C s 161 7.103895 6 C py
195 -6.931950 8 C px 281 6.709887 11 C s
Vector 150 Occ=0.000000D+00 E= 8.372273D-01
MO Center= -7.3D-01, 1.9D+00, -1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.318757 6 C s 101 -7.942003 4 C s
198 -7.470001 8 C s 102 -6.753740 4 C px
130 4.727902 5 C s 44 4.353000 2 N px
43 3.573006 2 N s 161 -3.440695 6 C py
97 -2.706587 4 C s 283 2.654971 11 C py
Vector 151 Occ=0.000000D+00 E= 8.454537D-01
MO Center= 4.0D-01, -6.2D-01, 3.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.335353 4 C s 198 11.198672 8 C s
256 -9.119038 10 C s 103 7.593240 4 C py
257 -7.578885 10 C px 314 6.919503 12 N s
159 -6.751067 6 C s 131 6.448659 5 C px
133 6.251325 5 C pz 227 -5.643552 9 O s
Vector 152 Occ=0.000000D+00 E= 8.502246D-01
MO Center= 5.1D-03, -1.3D+00, 3.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.468964 6 C s 252 -6.461891 10 C s
198 -6.222339 8 C s 101 -5.274619 4 C s
130 4.946380 5 C s 254 -4.874454 10 C py
281 4.752258 11 C s 287 -4.098929 11 C py
104 -3.916046 4 C pz 196 3.789545 8 C py
Vector 153 Occ=0.000000D+00 E= 8.799593D-01
MO Center= -2.3D-01, -6.5D-01, 1.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.038924 4 C s 252 -6.601119 10 C s
310 6.440501 12 N s 39 -6.294331 2 N s
314 -6.255616 12 N s 159 5.298545 6 C s
312 4.407240 12 N py 254 4.364190 10 C py
281 -3.876479 11 C s 101 -3.573126 4 C s
Vector 154 Occ=0.000000D+00 E= 8.835594D-01
MO Center= -5.4D-01, 1.3D+00, -6.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.207959 6 C s 43 14.306459 2 N s
101 -11.001233 4 C s 97 10.309757 4 C s
314 7.615329 12 N s 256 -7.283489 10 C s
14 -5.732636 1 O s 281 -5.437743 11 C s
39 -4.292935 2 N s 126 -4.167703 5 C s
Vector 155 Occ=0.000000D+00 E= 8.935394D-01
MO Center= 3.9D-01, 1.3D-01, 2.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.316306 11 C s 126 9.721862 5 C s
97 -9.662241 4 C s 159 -9.001585 6 C s
314 -8.090809 12 N s 194 7.736099 8 C s
155 -7.634608 6 C s 101 7.517568 4 C s
128 -4.455037 5 C py 160 4.435890 6 C px
Vector 156 Occ=0.000000D+00 E= 9.054028D-01
MO Center= 2.5D-01, -2.3D-01, 3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.025005 12 N s 159 6.378152 6 C s
155 -5.237122 6 C s 126 4.906240 5 C s
256 -4.600470 10 C s 196 4.553862 8 C py
39 -4.147703 2 N s 223 3.961037 9 O s
372 -3.892477 14 O s 343 -3.299345 13 O s
Vector 157 Occ=0.000000D+00 E= 9.389864D-01
MO Center= 1.9D-01, 7.0D-01, 4.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.589656 4 C s 39 -7.946979 2 N s
252 -7.026966 10 C s 283 -6.240790 11 C py
310 5.354332 12 N s 281 -4.702643 11 C s
43 -4.542689 2 N s 100 -4.141326 4 C pz
101 -3.592354 4 C s 68 2.779186 3 O s
Vector 158 Occ=0.000000D+00 E= 9.588957D-01
MO Center= 5.3D-01, -2.0D-01, 6.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -19.141902 6 C s 126 17.510945 5 C s
252 -17.039429 10 C s 281 15.647327 11 C s
194 10.196576 8 C s 97 -10.050000 4 C s
128 -7.794256 5 C py 156 7.494742 6 C px
195 -6.149144 8 C px 254 -5.902904 10 C py
Vector 159 Occ=0.000000D+00 E= 9.745823D-01
MO Center= 3.8D-01, 8.5D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.562212 10 C s 155 6.696844 6 C s
126 -5.562274 5 C s 283 4.167387 11 C py
196 -3.906025 8 C py 194 -3.496515 8 C s
72 -3.237456 3 O s 253 -3.032511 10 C px
310 -2.967990 12 N s 158 -2.888287 6 C pz
Vector 160 Occ=0.000000D+00 E= 9.805728D-01
MO Center= 2.3D-01, -2.5D-01, 2.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -15.907504 11 C s 155 14.724006 6 C s
126 -12.011503 5 C s 252 10.724667 10 C s
39 9.145883 2 N s 159 8.936694 6 C s
254 8.578088 10 C py 194 -7.865396 8 C s
128 6.954657 5 C py 100 6.815781 4 C pz
Vector 161 Occ=0.000000D+00 E= 9.937652D-01
MO Center= 1.0D-01, 7.2D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.696854 6 C s 198 4.260100 8 C s
256 -4.016712 10 C s 252 -3.912733 10 C s
97 3.750358 4 C s 253 -3.657791 10 C px
310 3.246047 12 N s 343 -3.240806 13 O s
195 -3.223285 8 C px 259 -3.154362 10 C pz
Vector 162 Occ=0.000000D+00 E= 1.035140D+00
MO Center= -5.3D-04, 7.5D-01, -6.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.810531 4 C pz 68 3.307660 3 O s
281 -3.101735 11 C s 99 -3.081176 4 C py
43 2.920723 2 N s 41 -2.878379 2 N py
10 2.741434 1 O s 252 -2.677837 10 C s
42 2.486600 2 N pz 314 2.477266 12 N s
Vector 163 Occ=0.000000D+00 E= 1.045351D+00
MO Center= 2.8D-03, -1.7D+00, 6.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.437328 12 N s 343 -5.253851 13 O s
281 4.712939 11 C s 126 4.472804 5 C s
372 -2.921821 14 O s 254 -2.885662 10 C py
312 -2.583421 12 N py 155 -2.570494 6 C s
198 2.563462 8 C s 342 2.522628 13 O pz
Vector 164 Occ=0.000000D+00 E= 1.054251D+00
MO Center= 3.1D-01, 2.0D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.080238 5 C s 252 -4.583892 10 C s
155 -4.413203 6 C s 198 -4.019035 8 C s
227 3.368905 9 O s 195 -3.305864 8 C px
100 -3.242396 4 C pz 223 2.702384 9 O s
156 2.638456 6 C px 256 2.595591 10 C s
Vector 165 Occ=0.000000D+00 E= 1.060541D+00
MO Center= -6.1D-01, 4.1D-01, -7.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.225466 6 C s 256 -6.545976 10 C s
281 6.337341 11 C s 257 -5.166476 10 C px
200 -4.765581 8 C py 198 3.886395 8 C s
252 -3.825113 10 C s 254 -3.513031 10 C py
101 -3.299385 4 C s 199 -3.177476 8 C px
Vector 166 Occ=0.000000D+00 E= 1.070930D+00
MO Center= -4.0D-01, 7.3D-01, -5.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.067615 10 C s 198 5.299119 8 C s
194 5.170942 8 C s 97 -4.602129 4 C s
159 -4.423492 6 C s 283 4.385068 11 C py
253 -4.341540 10 C px 130 -3.775324 5 C s
101 3.126996 4 C s 200 2.838609 8 C py
Vector 167 Occ=0.000000D+00 E= 1.077023D+00
MO Center= -2.0D-01, -1.6D-01, 3.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.065510 4 C s 159 -11.394215 6 C s
281 -9.794626 11 C s 252 9.226086 10 C s
133 8.560307 5 C pz 131 8.191242 5 C px
161 -8.090507 6 C py 103 7.933968 4 C py
256 -7.636910 10 C s 314 6.695081 12 N s
Vector 168 Occ=0.000000D+00 E= 1.082141D+00
MO Center= -3.2D-01, 3.3D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.884610 2 N s 159 9.291621 6 C s
72 -8.576628 3 O s 101 -7.866112 4 C s
97 6.367916 4 C s 39 5.884391 2 N s
99 -5.300297 4 C py 314 4.542020 12 N s
281 -4.476353 11 C s 343 -4.440290 13 O s
Vector 169 Occ=0.000000D+00 E= 1.084575D+00
MO Center= 3.3D-01, 9.5D-02, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.004270 4 C s 39 6.946650 2 N s
281 -5.846371 11 C s 159 5.769692 6 C s
131 -4.614315 5 C px 99 -4.299705 4 C py
103 -4.243890 4 C py 194 4.181323 8 C s
72 -3.939088 3 O s 372 -3.704898 14 O s
Vector 170 Occ=0.000000D+00 E= 1.093167D+00
MO Center= 1.4D-01, 3.2D-01, -4.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.201568 4 C s 281 -8.008642 11 C s
126 -7.055243 5 C s 159 -6.555906 6 C s
101 6.072643 4 C s 43 -4.775032 2 N s
155 4.139164 6 C s 99 -4.063496 4 C py
128 3.890473 5 C py 72 3.640370 3 O s
Vector 171 Occ=0.000000D+00 E= 1.099130D+00
MO Center= 4.7D-01, -4.1D-01, 3.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.348925 10 C s 257 5.427020 10 C px
199 5.054486 8 C px 97 4.962642 4 C s
161 4.837770 6 C py 259 4.574591 10 C pz
198 -4.251944 8 C s 281 -4.185734 11 C s
99 -3.321779 4 C py 200 3.305826 8 C py
Vector 172 Occ=0.000000D+00 E= 1.109869D+00
MO Center= 5.7D-01, -4.6D-01, 9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.039811 8 C s 43 8.565686 2 N s
14 -6.990701 1 O s 200 6.072357 8 C py
372 5.234932 14 O s 101 -4.987812 4 C s
198 4.921321 8 C s 252 4.828469 10 C s
103 -4.635895 4 C py 130 -4.349532 5 C s
Vector 173 Occ=0.000000D+00 E= 1.118475D+00
MO Center= -8.5D-01, 1.3D+00, -1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.370693 6 C s 101 -9.627221 4 C s
131 -5.587390 5 C px 252 5.101902 10 C s
104 -4.752980 4 C pz 281 4.515848 11 C s
126 -4.467860 5 C s 133 -3.747578 5 C pz
103 -3.685442 4 C py 194 -3.264866 8 C s
Vector 174 Occ=0.000000D+00 E= 1.121450D+00
MO Center= 9.7D-03, -1.9D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.659655 4 C s 159 10.805355 6 C s
194 -9.697843 8 C s 198 8.927938 8 C s
101 -6.464145 4 C s 252 6.244713 10 C s
126 -5.955470 5 C s 130 -5.175149 5 C s
256 -4.444424 10 C s 314 4.207419 12 N s
Vector 175 Occ=0.000000D+00 E= 1.133243D+00
MO Center= -2.1D-01, 3.2D-01, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.360701 12 N s 43 -5.552367 2 N s
126 -5.528821 5 C s 155 5.154511 6 C s
372 -4.910851 14 O s 101 4.805978 4 C s
159 -4.619028 6 C s 161 -4.211426 6 C py
14 4.188196 1 O s 343 -4.204236 13 O s
Vector 176 Occ=0.000000D+00 E= 1.145705D+00
MO Center= 1.6D-01, -6.9D-02, 1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.044895 8 C s 14 -9.090414 1 O s
343 -7.644696 13 O s 194 7.357315 8 C s
281 7.211113 11 C s 101 6.999899 4 C s
256 -7.015961 10 C s 130 -6.144397 5 C s
97 -5.405129 4 C s 372 5.189218 14 O s
Vector 177 Occ=0.000000D+00 E= 1.151785D+00
MO Center= 1.3D-01, -8.0D-01, 6.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -9.026693 10 C s 126 8.356235 5 C s
72 5.666402 3 O s 194 5.020831 8 C s
128 -3.902041 5 C py 14 -3.717937 1 O s
101 -3.606892 4 C s 159 3.267181 6 C s
45 -3.100188 2 N py 254 -3.056137 10 C py
Vector 178 Occ=0.000000D+00 E= 1.159158D+00
MO Center= -3.3D-01, -3.7D-01, 4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.003943 8 C s 130 -9.845496 5 C s
281 -9.842155 11 C s 372 8.721451 14 O s
343 -8.047844 13 O s 14 7.829714 1 O s
126 6.547735 5 C s 161 5.976909 6 C py
315 5.568506 12 N px 43 -5.211063 2 N s
Vector 179 Occ=0.000000D+00 E= 1.164058D+00
MO Center= -3.2D-01, 5.5D-01, -4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.615052 6 C s 126 -9.164728 5 C s
198 -8.879263 8 C s 43 -8.739500 2 N s
130 6.563530 5 C s 72 5.867827 3 O s
281 5.635928 11 C s 372 5.490109 14 O s
101 -5.222298 4 C s 97 5.032370 4 C s
Vector 180 Occ=0.000000D+00 E= 1.174984D+00
MO Center= -1.0D-01, -1.0D+00, 2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.751905 4 C s 159 -15.767526 6 C s
314 -12.514016 12 N s 198 11.550684 8 C s
252 -7.368372 10 C s 343 6.918581 13 O s
43 -6.534610 2 N s 133 5.943112 5 C pz
130 -5.642801 5 C s 131 5.285717 5 C px
Vector 181 Occ=0.000000D+00 E= 1.178681D+00
MO Center= -1.8D-01, 1.2D+00, -2.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.254640 2 N s 159 10.005543 6 C s
72 -9.398126 3 O s 97 7.791522 4 C s
101 -7.596514 4 C s 126 -7.299773 5 C s
130 -7.334378 5 C s 194 -7.252608 8 C s
103 -7.123797 4 C py 45 6.577537 2 N py
Vector 182 Occ=0.000000D+00 E= 1.189832D+00
MO Center= 5.1D-01, -8.2D-01, 4.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.450244 6 C s 256 -8.385306 10 C s
257 -7.642809 10 C px 126 -5.591023 5 C s
198 5.054844 8 C s 201 -5.064364 8 C pz
200 -4.955942 8 C py 14 -4.547489 1 O s
281 -3.897695 11 C s 45 -3.508957 2 N py
Vector 183 Occ=0.000000D+00 E= 1.203609D+00
MO Center= 1.0D+00, -5.0D-01, 6.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.775549 6 C s 256 -12.569175 10 C s
200 -9.125387 8 C py 257 -8.095852 10 C px
101 -5.828474 4 C s 155 -5.672196 6 C s
201 -5.593443 8 C pz 72 -5.474765 3 O s
199 -4.901825 8 C px 161 -4.556332 6 C py
Vector 184 Occ=0.000000D+00 E= 1.207546D+00
MO Center= 2.9D-01, -4.8D-01, 2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 13.889526 10 C s 314 -13.010606 12 N s
252 -11.772589 10 C s 200 10.183326 8 C py
194 9.283788 8 C s 257 8.964336 10 C px
161 7.815220 6 C py 259 7.537421 10 C pz
101 -7.082420 4 C s 155 -6.894532 6 C s
Vector 185 Occ=0.000000D+00 E= 1.209855D+00
MO Center= 2.6D-01, -1.3D-01, 3.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.720889 11 C s 194 9.570486 8 C s
126 -7.524302 5 C s 99 6.972033 4 C py
97 -6.503312 4 C s 223 -6.294246 9 O s
198 -6.259332 8 C s 368 5.569431 14 O s
283 5.125191 11 C py 314 4.561870 12 N s
Vector 186 Occ=0.000000D+00 E= 1.216437D+00
MO Center= 1.2D-01, 7.0D-01, -1.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.876059 8 C s 97 9.683358 4 C s
155 8.842457 6 C s 159 -6.972181 6 C s
256 6.479578 10 C s 257 5.524165 10 C px
200 5.251662 8 C py 14 4.559605 1 O s
161 4.522222 6 C py 126 -4.432440 5 C s
Vector 187 Occ=0.000000D+00 E= 1.230281D+00
MO Center= 1.9D-02, 8.2D-01, 9.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.328025 8 C s 159 8.149056 6 C s
97 7.955800 4 C s 256 -6.517149 10 C s
281 -6.520893 11 C s 126 5.863799 5 C s
283 -4.481044 11 C py 257 -4.380568 10 C px
130 -4.317941 5 C s 194 -3.877271 8 C s
Vector 188 Occ=0.000000D+00 E= 1.237154D+00
MO Center= 2.1D-01, -1.4D-01, 3.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.813586 1 O s 198 -7.382773 8 C s
45 6.785215 2 N py 72 -6.411404 3 O s
195 4.997769 8 C px 223 -4.853324 9 O s
155 4.309604 6 C s 256 4.224854 10 C s
43 -4.150293 2 N s 130 4.053541 5 C s
Vector 189 Occ=0.000000D+00 E= 1.247979D+00
MO Center= -1.9D-01, -5.3D-02, -9.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.978504 8 C s 159 -13.082651 6 C s
283 10.537358 11 C py 72 10.354405 3 O s
252 9.839808 10 C s 314 -9.629296 12 N s
194 -9.401977 8 C s 130 -9.186262 5 C s
161 8.832631 6 C py 14 -8.125870 1 O s
Vector 190 Occ=0.000000D+00 E= 1.260729D+00
MO Center= 1.1D-01, 5.9D-01, 2.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.620745 5 C s 155 -16.532112 6 C s
281 14.410632 11 C s 43 -13.754186 2 N s
252 -8.163799 10 C s 128 -6.056842 5 C py
198 5.844208 8 C s 14 5.282878 1 O s
72 5.291440 3 O s 103 4.703420 4 C py
Vector 191 Occ=0.000000D+00 E= 1.272381D+00
MO Center= 2.5D-02, 2.6D-01, 2.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.403755 13 O s 126 -7.475924 5 C s
194 -7.059302 8 C s 372 -6.632639 14 O s
155 6.467673 6 C s 198 -6.433260 8 C s
317 -5.065979 12 N pz 43 -4.880940 2 N s
252 4.710707 10 C s 14 4.605843 1 O s
Vector 192 Occ=0.000000D+00 E= 1.283114D+00
MO Center= -7.8D-01, -7.3D-01, -5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.116115 14 O s 343 -12.395928 13 O s
317 10.146631 12 N pz 10 -9.743624 1 O s
315 9.471824 12 N px 159 9.237129 6 C s
14 8.805635 1 O s 368 -8.368645 14 O s
259 -7.931549 10 C pz 256 -7.767996 10 C s
Vector 193 Occ=0.000000D+00 E= 1.293939D+00
MO Center= -2.6D-02, 1.4D+00, -2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 16.747216 10 C s 72 -12.699451 3 O s
68 9.075321 3 O s 45 8.443990 2 N py
343 7.097401 13 O s 103 -6.988922 4 C py
97 6.746460 4 C s 14 6.446008 1 O s
101 -6.141909 4 C s 223 -5.922860 9 O s
Vector 194 Occ=0.000000D+00 E= 1.297643D+00
MO Center= -1.5D-01, -8.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.286448 12 N s 343 -8.777741 13 O s
43 8.343844 2 N s 256 -7.258351 10 C s
159 7.125268 6 C s 252 -6.776264 10 C s
339 6.297768 13 O s 259 -5.404132 10 C pz
310 -5.289625 12 N s 281 5.073312 11 C s
Vector 195 Occ=0.000000D+00 E= 1.312836D+00
MO Center= 1.5D-01, -8.3D-02, 4.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 19.479099 11 C s 97 -15.301642 4 C s
252 -15.240469 10 C s 155 -12.292488 6 C s
72 -10.591614 3 O s 195 -10.061560 8 C px
126 9.266058 5 C s 223 8.715489 9 O s
314 8.099035 12 N s 343 -7.712312 13 O s
Vector 196 Occ=0.000000D+00 E= 1.324313D+00
MO Center= 1.3D-01, 5.7D-01, 2.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.202603 6 C s 155 -9.891499 6 C s
101 -8.642656 4 C s 314 8.016450 12 N s
43 7.879850 2 N s 72 -6.857292 3 O s
97 -6.763125 4 C s 194 6.121194 8 C s
281 -5.646374 11 C s 195 -5.113797 8 C px
Vector 197 Occ=0.000000D+00 E= 1.333801D+00
MO Center= -9.9D-02, -5.0D-01, 1.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.236009 8 C s 126 14.327470 5 C s
97 -12.593348 4 C s 130 -12.106881 5 C s
252 10.596198 10 C s 372 10.046269 14 O s
43 9.859969 2 N s 159 8.386543 6 C s
256 -8.342404 10 C s 343 -7.924955 13 O s
Vector 198 Occ=0.000000D+00 E= 1.339707D+00
MO Center= 4.2D-01, 5.6D-01, 4.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.016511 11 C s 194 -7.709304 8 C s
126 -7.015564 5 C s 198 5.641821 8 C s
223 4.974478 9 O s 372 4.841514 14 O s
43 4.651103 2 N s 130 -4.314345 5 C s
196 3.607816 8 C py 72 -3.241404 3 O s
Vector 199 Occ=0.000000D+00 E= 1.342329D+00
MO Center= 1.4D-01, 3.3D-01, 1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.074419 13 O s 256 11.725009 10 C s
72 -9.783610 3 O s 257 9.685345 10 C px
101 -9.583680 4 C s 372 -9.575684 14 O s
103 -9.425121 4 C py 259 9.305681 10 C pz
315 -8.632695 12 N px 161 8.479325 6 C py
Vector 200 Occ=0.000000D+00 E= 1.367725D+00
MO Center= 2.0D-02, 2.0D-01, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -21.304032 11 C s 97 20.886106 4 C s
314 9.434255 12 N s 99 -9.336394 4 C py
283 -7.665844 11 C py 343 -6.478285 13 O s
155 -5.773146 6 C s 198 5.464869 8 C s
339 5.345969 13 O s 252 5.184524 10 C s
Vector 201 Occ=0.000000D+00 E= 1.377470D+00
MO Center= 1.4D-01, 3.9D-01, 9.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.202032 6 C s 97 -8.376176 4 C s
159 -7.066667 6 C s 101 6.939344 4 C s
100 -6.027033 4 C pz 127 -5.577779 5 C px
129 -4.547290 5 C pz 99 -4.408594 4 C py
98 -4.270961 4 C px 194 -4.082782 8 C s
Vector 202 Occ=0.000000D+00 E= 1.383192D+00
MO Center= 5.1D-01, -4.0D-01, 3.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.716015 6 C s 97 12.425557 4 C s
126 -10.712044 5 C s 196 -6.860645 8 C py
43 -5.278139 2 N s 72 4.884074 3 O s
128 4.335812 5 C py 157 -3.944410 6 C py
158 -3.529707 6 C pz 68 -3.409657 3 O s
Vector 203 Occ=0.000000D+00 E= 1.404237D+00
MO Center= 1.5D-01, 5.1D-01, 1.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.840414 4 C s 159 9.689412 6 C s
281 -9.496696 11 C s 253 -6.399886 10 C px
314 6.200219 12 N s 283 6.121084 11 C py
157 -6.079217 6 C py 196 -5.670702 8 C py
256 -5.577007 10 C s 43 -5.519848 2 N s
Vector 204 Occ=0.000000D+00 E= 1.421304D+00
MO Center= 6.3D-01, 2.5D-01, 4.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.624562 6 C s 194 -11.571212 8 C s
281 8.476208 11 C s 196 -8.037055 8 C py
43 6.665908 2 N s 126 -6.661864 5 C s
198 6.221093 8 C s 223 -5.605901 9 O s
256 -5.186131 10 C s 157 -4.997044 6 C py
Vector 205 Occ=0.000000D+00 E= 1.449405D+00
MO Center= 3.3D-01, -1.7D-02, 3.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 24.455272 10 C s 281 -18.935746 11 C s
194 -13.049616 8 C s 97 10.999942 4 C s
126 -8.104815 5 C s 159 6.846467 6 C s
155 5.450221 6 C s 310 -4.642920 12 N s
132 4.266013 5 C py 248 -4.012809 10 C s
Vector 206 Occ=0.000000D+00 E= 1.463911D+00
MO Center= 1.8D-01, 5.5D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.405758 4 C s 155 11.944648 6 C s
281 -9.606979 11 C s 126 -6.883701 5 C s
159 -6.824030 6 C s 252 6.358213 10 C s
101 5.809793 4 C s 314 -5.797686 12 N s
194 -4.803768 8 C s 310 4.346789 12 N s
Vector 207 Occ=0.000000D+00 E= 1.475408D+00
MO Center= -4.3D-01, 5.3D-01, -5.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.138067 6 C s 101 -8.215494 4 C s
97 7.613564 4 C s 39 -5.512964 2 N s
314 -5.356865 12 N s 103 -4.991397 4 C py
343 4.973905 13 O s 281 -4.645942 11 C s
155 -4.329431 6 C s 194 -4.192118 8 C s
Vector 208 Occ=0.000000D+00 E= 1.492373D+00
MO Center= 1.3D-01, 7.0D-01, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -18.042955 11 C s 97 16.807190 4 C s
252 14.280770 10 C s 155 14.096388 6 C s
126 -12.715796 5 C s 194 -10.940224 8 C s
43 -7.032498 2 N s 99 -6.301652 4 C py
195 5.679378 8 C px 223 -5.524363 9 O s
Vector 209 Occ=0.000000D+00 E= 1.498501D+00
MO Center= -3.2D-03, 6.9D-01, 1.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 6.333827 11 C py 99 5.716487 4 C py
97 -5.317540 4 C s 126 -5.242384 5 C s
252 4.983377 10 C s 161 4.301886 6 C py
253 -4.194703 10 C px 310 -3.957640 12 N s
155 3.877672 6 C s 132 -3.831746 5 C py
Vector 210 Occ=0.000000D+00 E= 1.511436D+00
MO Center= -5.5D-01, 5.5D-01, -6.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 14.635392 11 C s 252 -6.944765 10 C s
97 -6.770777 4 C s 99 3.326790 4 C py
43 2.837072 2 N s 39 2.746324 2 N s
198 2.738092 8 C s 100 2.706878 4 C pz
254 -2.563116 10 C py 130 -2.514563 5 C s
Vector 211 Occ=0.000000D+00 E= 1.527068D+00
MO Center= 4.1D-03, -1.1D-01, 1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.471804 5 C s 155 -7.667713 6 C s
97 -6.890683 4 C s 223 6.172377 9 O s
198 6.073722 8 C s 130 -4.112718 5 C s
195 -3.988400 8 C px 43 3.540743 2 N s
132 3.432248 5 C py 103 -3.216268 4 C py
Vector 212 Occ=0.000000D+00 E= 1.547122D+00
MO Center= -2.9D-01, -8.6D-01, 2.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.376397 4 C s 283 -9.020503 11 C py
159 -8.664841 6 C s 155 7.057367 6 C s
99 -6.299761 4 C py 198 -5.757640 8 C s
39 -5.321685 2 N s 100 -5.047788 4 C pz
194 -4.840454 8 C s 253 4.836929 10 C px
Vector 213 Occ=0.000000D+00 E= 1.579166D+00
MO Center= 4.9D-01, 7.2D-01, 6.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.520582 5 C s 198 6.387296 8 C s
314 -3.976169 12 N s 101 3.482316 4 C s
281 3.285437 11 C s 194 3.087243 8 C s
257 -2.975505 10 C px 132 2.897537 5 C py
390 -2.805515 15 H s 160 2.735123 6 C px
Vector 214 Occ=0.000000D+00 E= 1.597570D+00
MO Center= 4.8D-01, -1.4D-01, 4.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.556597 6 C s 194 -10.708253 8 C s
126 -9.471355 5 C s 196 -4.617844 8 C py
39 4.284757 2 N s 157 -4.084524 6 C py
254 3.959386 10 C py 281 -3.177573 11 C s
100 2.880898 4 C pz 314 2.870571 12 N s
Vector 215 Occ=0.000000D+00 E= 1.620828D+00
MO Center= 1.4D-01, 8.2D-01, 4.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.688682 6 C s 281 -6.451420 11 C s
252 6.031202 10 C s 256 -3.900938 10 C s
101 -3.824703 4 C s 254 3.692185 10 C py
194 -3.624593 8 C s 223 -3.341380 9 O s
310 3.349985 12 N s 195 3.181695 8 C px
Vector 216 Occ=0.000000D+00 E= 1.668503D+00
MO Center= -5.2D-01, 7.1D-01, -6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.246518 2 N s 198 -3.443433 8 C s
194 3.083314 8 C s 159 2.781399 6 C s
130 2.542637 5 C s 254 -2.518846 10 C py
41 -2.455508 2 N py 100 2.164077 4 C pz
252 -2.135687 10 C s 310 -2.142717 12 N s
Vector 217 Occ=0.000000D+00 E= 1.678871D+00
MO Center= 1.1D+00, -4.3D-01, 6.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.454356 6 C s 200 -4.032170 8 C py
256 -3.795306 10 C s 281 -3.481696 11 C s
257 -3.337452 10 C px 253 3.149513 10 C px
314 -3.028029 12 N s 39 2.907508 2 N s
198 -2.736724 8 C s 170 -2.675400 6 C dxy
Vector 218 Occ=0.000000D+00 E= 1.697272D+00
MO Center= 3.4D-01, -7.4D-01, 2.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.321068 11 C s 310 -9.893810 12 N s
155 -8.681212 6 C s 126 8.599428 5 C s
39 -7.483251 2 N s 254 -7.448998 10 C py
194 7.397951 8 C s 312 -5.339116 12 N py
252 -4.046647 10 C s 100 -3.586559 4 C pz
Vector 219 Occ=0.000000D+00 E= 1.702096D+00
MO Center= 1.4D-01, 4.3D-01, -6.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -5.127788 11 C s 39 4.717040 2 N s
155 4.066601 6 C s 42 4.002538 2 N pz
99 -3.694342 4 C py 159 2.680111 6 C s
103 -2.642227 4 C py 101 -2.499488 4 C s
100 2.458721 4 C pz 131 -2.315505 5 C px
Vector 220 Occ=0.000000D+00 E= 1.728815D+00
MO Center= -1.2D-01, -8.3D-01, 1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.329239 11 C py 99 6.129672 4 C py
97 -5.364409 4 C s 281 4.481721 11 C s
196 -3.926104 8 C py 198 -3.560762 8 C s
253 -3.428666 10 C px 310 -3.366333 12 N s
223 -2.955323 9 O s 252 2.617133 10 C s
Vector 221 Occ=0.000000D+00 E= 1.756472D+00
MO Center= 2.8D-01, -2.8D-01, 1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.453536 6 C s 101 -4.283421 4 C s
41 -3.422869 2 N py 100 3.306376 4 C pz
103 -3.246201 4 C py 194 -3.114643 8 C s
310 3.112367 12 N s 126 -2.593343 5 C s
252 2.544404 10 C s 131 -2.106449 5 C px
Vector 222 Occ=0.000000D+00 E= 1.791361D+00
MO Center= 1.2D-01, -1.4D+00, 5.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -3.814023 14 O s 310 3.794303 12 N s
311 -3.654619 12 N px 313 -3.609403 12 N pz
339 3.195625 13 O s 252 3.063800 10 C s
39 2.753158 2 N s 281 -2.689279 11 C s
43 -2.546390 2 N s 314 -2.520237 12 N s
Vector 223 Occ=0.000000D+00 E= 1.806438D+00
MO Center= -5.7D-01, 9.2D-01, -5.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.242157 2 N pz 10 4.089571 1 O s
281 -4.037981 11 C s 99 -3.975005 4 C py
126 -3.711222 5 C s 155 3.451221 6 C s
41 2.949278 2 N py 68 -2.841228 3 O s
43 2.802258 2 N s 252 2.385683 10 C s
Vector 224 Occ=0.000000D+00 E= 1.821433D+00
MO Center= -5.6D-01, 4.5D-01, -7.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.171588 2 N py 252 3.967465 10 C s
68 -3.946505 3 O s 43 -3.260924 2 N s
42 2.756645 2 N pz 10 2.604710 1 O s
101 2.311549 4 C s 14 2.078898 1 O s
100 -1.891898 4 C pz 283 1.862455 11 C py
Vector 225 Occ=0.000000D+00 E= 1.838864D+00
MO Center= -2.2D-01, 1.1D+00, -2.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.223599 12 N s 256 -5.672354 10 C s
126 -5.223179 5 C s 310 -4.877458 12 N s
97 -4.532341 4 C s 39 3.905034 2 N s
155 3.875754 6 C s 198 3.176896 8 C s
142 -2.919733 5 C dxz 257 -2.787395 10 C px
Vector 226 Occ=0.000000D+00 E= 1.847268D+00
MO Center= -2.3D-01, -3.4D-01, -8.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.041320 2 N s 43 -6.999673 2 N s
310 6.836565 12 N s 314 -6.659435 12 N s
159 -6.394052 6 C s 256 5.943370 10 C s
101 3.850956 4 C s 283 3.637841 11 C py
198 -3.360070 8 C s 97 -3.194954 4 C s
Vector 227 Occ=0.000000D+00 E= 1.877487D+00
MO Center= 1.0D-01, 1.5D-01, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.635107 2 N s 310 -4.772222 12 N s
155 -3.449155 6 C s 159 -3.313951 6 C s
43 -3.243205 2 N s 172 -2.828870 6 C dyy
194 -2.811047 8 C s 339 2.796178 13 O s
101 2.736555 4 C s 142 2.592113 5 C dxz
Vector 228 Occ=0.000000D+00 E= 1.886074D+00
MO Center= -5.5D-01, 7.3D-02, -3.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.571654 12 N s 99 -6.426394 4 C py
283 -6.188086 11 C py 97 5.999038 4 C s
281 -5.463966 11 C s 314 -4.814024 12 N s
155 4.402376 6 C s 159 -4.179185 6 C s
256 3.867439 10 C s 39 2.686856 2 N s
Vector 229 Occ=0.000000D+00 E= 1.898433D+00
MO Center= 8.6D-02, -4.5D-01, 4.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -5.612059 11 C py 97 5.150873 4 C s
310 -4.050831 12 N s 252 -3.786013 10 C s
198 3.356645 8 C s 99 -3.245766 4 C py
39 -3.018455 2 N s 130 -2.697916 5 C s
253 2.311505 10 C px 115 -2.225341 4 C dyz
Vector 230 Occ=0.000000D+00 E= 1.911790D+00
MO Center= 1.2D-01, 5.1D-02, -3.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.050380 2 N s 310 -5.949754 12 N s
256 -5.045052 10 C s 314 4.860877 12 N s
257 -3.593031 10 C px 161 -3.531155 6 C py
200 -3.178280 8 C py 43 -2.972316 2 N s
223 2.669487 9 O s 287 2.650787 11 C py
Vector 231 Occ=0.000000D+00 E= 1.939705D+00
MO Center= -1.8D-01, 8.0D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.792927 2 N s 314 -4.819639 12 N s
97 -4.760714 4 C s 115 -3.606991 4 C dyz
252 3.523593 10 C s 310 3.211019 12 N s
389 3.221048 15 H s 144 -3.000410 5 C dyz
112 -2.959926 4 C dxy 256 2.899808 10 C s
Vector 232 Occ=0.000000D+00 E= 1.958329D+00
MO Center= -4.5D-02, 1.2D-01, 3.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.830762 4 C s 283 -7.689727 11 C py
99 -5.756488 4 C py 281 -4.336303 11 C s
253 3.962106 10 C px 143 3.285624 5 C dyy
43 -3.177464 2 N s 155 2.998764 6 C s
389 -2.858410 15 H s 122 2.670790 5 C s
Vector 233 Occ=0.000000D+00 E= 2.076063D+00
MO Center= 4.9D-01, -1.2D+00, 6.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.580487 12 N s 198 -3.714583 8 C s
298 3.429476 11 C dyy 194 -2.774971 8 C s
253 2.643136 10 C px 130 2.496178 5 C s
248 -2.465691 10 C s 266 -2.401593 10 C dxx
151 -2.318109 6 C s 223 -2.329293 9 O s
Vector 234 Occ=0.000000D+00 E= 2.090073D+00
MO Center= 6.1D-01, 7.3D-02, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.648809 2 N s 122 3.642222 5 C s
298 3.573589 11 C dyy 143 3.294964 5 C dyy
151 -3.034282 6 C s 93 -2.961857 4 C s
169 -2.865722 6 C dxx 389 -2.619234 15 H s
212 2.429401 8 C dyz 176 2.390540 7 H s
Vector 235 Occ=0.000000D+00 E= 2.099915D+00
MO Center= -6.3D-01, 1.4D+00, -9.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -6.426263 10 C s 281 6.307723 11 C s
126 6.121262 5 C s 97 -4.872521 4 C s
194 4.415580 8 C s 155 -3.893076 6 C s
310 -3.558207 12 N s 176 -3.027605 7 H s
198 2.995261 8 C s 254 -2.927892 10 C py
Vector 236 Occ=0.000000D+00 E= 2.123653D+00
MO Center= -9.9D-03, -1.5D+00, 3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.749352 10 C s 281 -4.103888 11 C s
254 3.105679 10 C py 194 -3.058020 8 C s
126 -2.469400 5 C s 97 2.298503 4 C s
155 2.252088 6 C s 314 1.937107 12 N s
39 1.892087 2 N s 198 1.892213 8 C s
Vector 237 Occ=0.000000D+00 E= 2.216639D+00
MO Center= -3.6D-01, -1.7D-01, -1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 8.007194 10 C s 198 -7.092942 8 C s
257 5.121209 10 C px 143 4.788861 5 C dyy
389 -4.717913 15 H s 310 4.452599 12 N s
259 4.110382 10 C pz 130 3.442493 5 C s
287 -3.379101 11 C py 176 3.349793 7 H s
Vector 238 Occ=0.000000D+00 E= 2.243530D+00
MO Center= -9.5D-02, 2.2D-01, -1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 6.380814 7 H s 143 6.183771 5 C dyy
389 -5.463140 15 H s 171 -5.234902 6 C dxz
281 4.817952 11 C s 151 -4.734828 6 C s
122 4.465942 5 C s 169 -4.275523 6 C dxx
310 -4.160105 12 N s 174 -3.376221 6 C dzz
Vector 239 Occ=0.000000D+00 E= 2.286806D+00
MO Center= -4.0D-01, 1.9D-01, -3.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.903189 7 H s 389 -3.633221 15 H s
143 3.494069 5 C dyy 314 -3.505378 12 N s
155 3.484565 6 C s 171 -3.246118 6 C dxz
126 -3.024094 5 C s 169 -2.659953 6 C dxx
151 -2.482723 6 C s 194 -2.313407 8 C s
Vector 240 Occ=0.000000D+00 E= 2.314502D+00
MO Center= -4.5D-01, -1.5D-01, -2.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.912574 2 N s 143 -2.364866 5 C dyy
114 2.215814 4 C dyy 122 -2.201385 5 C s
93 2.145968 4 C s 298 -2.136279 11 C dyy
296 2.058647 11 C dxy 151 2.036084 6 C s
248 2.032596 10 C s 389 1.978693 15 H s
Vector 241 Occ=0.000000D+00 E= 2.382297D+00
MO Center= 1.6D-01, -8.3D-01, 2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -3.724838 12 N s 298 3.697960 11 C dyy
195 -3.337692 8 C px 283 3.239255 11 C py
159 3.202013 6 C s 99 2.992073 4 C py
266 -2.999158 10 C dxx 97 -2.919018 4 C s
281 2.846998 11 C s 93 -2.440011 4 C s
Vector 242 Occ=0.000000D+00 E= 2.427055D+00
MO Center= 2.5D-01, -1.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.793053 6 C s 176 6.045329 7 H s
389 -5.394426 15 H s 170 -5.049903 6 C dxy
298 -4.975028 11 C dyy 126 -4.718179 5 C s
171 -4.689015 6 C dxz 209 -4.619156 8 C dxy
39 4.448907 2 N s 143 4.422591 5 C dyy
Vector 243 Occ=0.000000D+00 E= 2.495865D+00
MO Center= -3.1D-01, -1.1D+00, 1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 5.845219 12 N s 314 -5.669299 12 N s
368 -5.039497 14 O s 339 -4.828618 13 O s
68 -3.925412 3 O s 223 -3.583743 9 O s
39 2.851389 2 N s 194 2.453412 8 C s
252 2.414968 10 C s 312 -2.262259 12 N py
Vector 244 Occ=0.000000D+00 E= 2.509826D+00
MO Center= -4.9D-01, 1.2D+00, -8.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.083126 2 N s 68 -6.410068 3 O s
310 -4.762509 12 N s 10 -4.533714 1 O s
97 -3.711893 4 C s 101 -3.694505 4 C s
281 3.669118 11 C s 159 3.547326 6 C s
70 3.394932 3 O py 339 3.226276 13 O s
Vector 245 Occ=0.000000D+00 E= 2.520644D+00
MO Center= -4.6D-02, 9.9D-01, -3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.296170 7 H s 39 3.107363 2 N s
143 2.796720 5 C dyy 252 -2.774042 10 C s
126 2.727033 5 C s 389 -2.735878 15 H s
10 -2.607379 1 O s 113 -2.583617 4 C dxz
170 -2.548157 6 C dxy 171 -2.493998 6 C dxz
Vector 246 Occ=0.000000D+00 E= 2.537218D+00
MO Center= 6.8D-01, -9.4D-01, 4.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -5.316295 14 O s 159 5.278787 6 C s
256 -5.235263 10 C s 223 4.978878 9 O s
155 -4.627043 6 C s 209 4.139763 8 C dxy
257 -3.594515 10 C px 200 -3.281990 8 C py
170 3.120144 6 C dxy 389 3.023825 15 H s
Vector 247 Occ=0.000000D+00 E= 2.559939D+00
MO Center= 1.4D-01, -1.2D+00, 2.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.211872 13 O s 223 -6.017501 9 O s
10 5.320904 1 O s 281 -5.166301 11 C s
313 -4.796037 12 N pz 97 4.222580 4 C s
155 4.146438 6 C s 195 4.136553 8 C px
368 -4.094175 14 O s 99 -3.833492 4 C py
Vector 248 Occ=0.000000D+00 E= 2.571951D+00
MO Center= -7.1D-01, 9.1D-01, -1.1D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.345645 1 O s 159 6.640690 6 C s
68 -5.950220 3 O s 41 5.772402 2 N py
101 -4.580372 4 C s 42 4.355888 2 N pz
339 -3.862759 13 O s 13 3.584529 1 O pz
99 -3.571994 4 C py 72 -3.227575 3 O s
Vector 249 Occ=0.000000D+00 E= 2.597746D+00
MO Center= 7.0D-01, -1.3D+00, 5.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -7.434790 9 O s 159 6.830476 6 C s
256 -3.887050 10 C s 368 3.766609 14 O s
101 -3.553574 4 C s 194 3.497232 8 C s
190 3.358197 8 C s 200 -3.180105 8 C py
252 3.136579 10 C s 225 -2.881183 9 O py
Vector 250 Occ=0.000000D+00 E= 2.681813D+00
MO Center= -1.6D-01, -1.7D+00, 4.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.572307 12 N s 97 3.289964 4 C s
281 -3.187410 11 C s 343 -3.070752 13 O s
372 -2.735593 14 O s 256 -2.512754 10 C s
326 2.470275 12 N dxz 43 -2.413309 2 N s
368 2.317413 14 O s 99 -2.027058 4 C py
Vector 251 Occ=0.000000D+00 E= 2.689620D+00
MO Center= -7.9D-01, 2.0D+00, -1.3D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.873954 2 N s 57 3.481256 2 N dyz
314 3.264377 12 N s 14 -3.179902 1 O s
72 -2.642087 3 O s 68 2.024741 3 O s
115 -1.899658 4 C dyz 54 1.841859 2 N dxy
114 -1.800297 4 C dyy 343 -1.774731 13 O s
Vector 252 Occ=0.000000D+00 E= 2.747660D+00
MO Center= 5.9D-01, 3.1D-01, 7.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.813507 8 C s 130 -3.810444 5 C s
252 3.205503 10 C s 283 3.189469 11 C py
97 -2.841944 4 C s 39 2.351967 2 N s
310 -2.349465 12 N s 99 2.016083 4 C py
372 1.900925 14 O s 314 -1.761717 12 N s
Vector 253 Occ=0.000000D+00 E= 2.824092D+00
MO Center= 6.8D-01, 6.0D-01, 6.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.122500 2 N s 97 -2.622986 4 C s
223 2.101796 9 O s 159 -2.019750 6 C s
283 1.891779 11 C py 310 -1.889740 12 N s
314 -1.751974 12 N s 389 -1.666788 15 H s
198 1.647579 8 C s 101 1.571579 4 C s
Vector 254 Occ=0.000000D+00 E= 2.862703D+00
MO Center= 8.0D-01, 1.3D+00, 9.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.403766 7 H s 223 -4.011959 9 O s
155 3.815630 6 C s 97 -3.425573 4 C s
389 2.981243 15 H s 195 2.952337 8 C px
283 2.842881 11 C py 99 2.439599 4 C py
196 -2.358216 8 C py 159 2.328317 6 C s
Vector 255 Occ=0.000000D+00 E= 2.912095D+00
MO Center= 6.7D-01, 4.6D-01, 6.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.210942 5 C s 155 -5.566001 6 C s
128 -3.650068 5 C py 156 2.565677 6 C px
389 2.279010 15 H s 97 -2.211519 4 C s
252 -2.025216 10 C s 198 -1.935441 8 C s
158 1.876096 6 C pz 314 -1.829701 12 N s
Vector 256 Occ=0.000000D+00 E= 2.934388D+00
MO Center= -5.9D-02, 1.7D-01, 6.2D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.049307 6 C s 281 -5.018169 11 C s
126 -3.441310 5 C s 99 -2.444709 4 C py
176 2.417260 7 H s 389 -2.335112 15 H s
143 2.208801 5 C dyy 151 -2.115579 6 C s
161 2.126145 6 C py 223 -2.070688 9 O s
Vector 257 Occ=0.000000D+00 E= 2.947707D+00
MO Center= 4.7D-01, 2.4D-01, 4.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.040125 6 C s 314 2.987318 12 N s
126 -2.559214 5 C s 156 -1.726686 6 C px
158 -1.575301 6 C pz 223 -1.564552 9 O s
176 1.518114 7 H s 159 -1.504285 6 C s
101 1.458183 4 C s 195 1.369619 8 C px
Vector 258 Occ=0.000000D+00 E= 2.977014D+00
MO Center= 5.9D-01, 3.4D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.080428 6 C s 256 4.628762 10 C s
159 -4.439244 6 C s 126 -3.713160 5 C s
200 2.606535 8 C py 252 2.442976 10 C s
287 -2.422944 11 C py 194 -2.404010 8 C s
389 -2.391182 15 H s 314 -2.314679 12 N s
Vector 259 Occ=0.000000D+00 E= 3.048994D+00
MO Center= -2.3D-02, 1.6D-01, 2.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.732410 5 C s 155 -1.916199 6 C s
314 1.861354 12 N s 252 -1.616295 10 C s
343 -1.587482 13 O s 122 -1.527894 5 C s
97 -1.382225 4 C s 41 1.350181 2 N py
389 1.326531 15 H s 339 1.199016 13 O s
Vector 260 Occ=0.000000D+00 E= 3.079643D+00
MO Center= 4.3D-01, 5.3D-01, 4.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.839877 5 C s 155 -4.235976 6 C s
43 3.294603 2 N s 198 3.262018 8 C s
314 3.133223 12 N s 128 -2.448079 5 C py
10 2.421014 1 O s 97 -2.387255 4 C s
310 -2.065157 12 N s 122 -1.955464 5 C s
Vector 261 Occ=0.000000D+00 E= 3.098877D+00
MO Center= 4.0D-01, 4.9D-01, 3.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.538896 10 C s 159 3.470662 6 C s
155 2.949411 6 C s 39 2.306413 2 N s
281 -2.183565 11 C s 101 -2.075357 4 C s
14 -1.779742 1 O s 10 1.567510 1 O s
368 1.530142 14 O s 200 -1.521826 8 C py
Vector 262 Occ=0.000000D+00 E= 3.133389D+00
MO Center= -1.3D-01, 2.1D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.512802 6 C s 101 3.346636 4 C s
43 -2.995818 2 N s 14 2.840980 1 O s
97 -2.826641 4 C s 372 2.492662 14 O s
10 -1.973018 1 O s 267 1.881229 10 C dxy
155 1.789757 6 C s 277 1.714398 11 C s
Vector 263 Occ=0.000000D+00 E= 3.149654D+00
MO Center= 5.6D-01, -1.5D-01, 3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.060488 9 O s 198 6.283472 8 C s
155 -6.195975 6 C s 126 4.685057 5 C s
372 3.962749 14 O s 130 -3.721171 5 C s
101 2.868160 4 C s 194 2.834623 8 C s
195 -2.784773 8 C px 159 -2.754818 6 C s
Vector 264 Occ=0.000000D+00 E= 3.163270D+00
MO Center= 5.2D-01, -8.9D-01, 6.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.633460 12 N s 343 -6.152424 13 O s
339 5.792405 13 O s 223 4.812563 9 O s
198 3.955701 8 C s 126 3.406926 5 C s
281 2.837133 11 C s 256 -2.813905 10 C s
101 2.573880 4 C s 155 -2.468561 6 C s
Vector 265 Occ=0.000000D+00 E= 3.180812D+00
MO Center= -7.3D-02, 4.6D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.932944 6 C s 314 -3.662704 12 N s
126 -3.296608 5 C s 194 -2.740869 8 C s
283 -2.656464 11 C py 72 2.367330 3 O s
368 -2.241860 14 O s 372 2.088216 14 O s
99 -1.913726 4 C py 128 1.888932 5 C py
Vector 266 Occ=0.000000D+00 E= 3.209285D+00
MO Center= -2.0D-01, 7.2D-02, -3.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.905613 2 N s 72 -7.350934 3 O s
101 -6.562266 4 C s 314 -5.644938 12 N s
368 -5.331358 14 O s 103 -5.284963 4 C py
68 5.097984 3 O s 372 5.108956 14 O s
223 4.751201 9 O s 10 4.709968 1 O s
Vector 267 Occ=0.000000D+00 E= 3.232905D+00
MO Center= -4.8D-01, 9.7D-01, -9.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.456905 1 O s 10 -8.910616 1 O s
43 -6.732794 2 N s 72 -6.045560 3 O s
45 5.682640 2 N py 198 -4.812119 8 C s
46 4.191764 2 N pz 314 -3.626445 12 N s
343 3.313791 13 O s 285 2.913980 11 C s
Vector 268 Occ=0.000000D+00 E= 3.238487D+00
MO Center= 2.0D-01, 1.3D+00, -3.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.928209 3 O s 101 6.465914 4 C s
159 -6.370746 6 C s 68 -5.970079 3 O s
103 5.018296 4 C py 45 -4.529305 2 N py
43 -4.465789 2 N s 194 4.149454 8 C s
155 -3.835971 6 C s 131 3.546535 5 C px
Vector 269 Occ=0.000000D+00 E= 3.252846D+00
MO Center= -1.2D-01, -8.0D-01, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -10.064156 14 O s 343 9.160336 13 O s
368 7.120156 14 O s 339 -6.137058 13 O s
317 -5.879525 12 N pz 315 -5.106723 12 N px
14 -4.917861 1 O s 10 4.421144 1 O s
159 -3.944318 6 C s 198 -3.485340 8 C s
Vector 270 Occ=0.000000D+00 E= 3.261982D+00
MO Center= 1.8D-01, -5.0D-02, 1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.699948 14 O s 72 6.935041 3 O s
223 -5.941862 9 O s 343 -5.918844 13 O s
68 -5.731680 3 O s 368 -5.752570 14 O s
14 -5.603672 1 O s 10 4.900778 1 O s
339 4.592949 13 O s 45 -4.061052 2 N py
Vector 271 Occ=0.000000D+00 E= 3.263492D+00
MO Center= -5.5D-02, -3.0D-01, 2.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.248098 12 N s 43 9.011468 2 N s
72 -7.905925 3 O s 343 -7.805055 13 O s
159 7.019602 6 C s 101 -6.310585 4 C s
339 6.179716 13 O s 68 5.378900 3 O s
368 3.890517 14 O s 256 -3.611572 10 C s
Vector 272 Occ=0.000000D+00 E= 3.291914D+00
MO Center= 6.3D-01, 6.1D-01, 5.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.168476 9 O s 252 -5.721660 10 C s
198 4.785914 8 C s 72 3.520079 3 O s
97 3.246477 4 C s 68 -2.749646 3 O s
195 -2.670310 8 C px 43 -2.507655 2 N s
101 2.459501 4 C s 130 -2.422431 5 C s
Vector 273 Occ=0.000000D+00 E= 3.302366D+00
MO Center= -6.6D-03, 5.5D-03, 1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.287219 13 O s 72 -6.046991 3 O s
314 -5.332912 12 N s 198 -4.966795 8 C s
68 4.341376 3 O s 256 4.257694 10 C s
259 4.129665 10 C pz 372 -4.014223 14 O s
315 -3.892771 12 N px 317 -3.890777 12 N pz
Vector 274 Occ=0.000000D+00 E= 3.335905D+00
MO Center= 3.6D-01, 3.7D-01, 3.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.798644 9 O s 252 -4.414174 10 C s
126 3.475329 5 C s 159 -3.327350 6 C s
195 -3.054356 8 C px 10 -2.684807 1 O s
372 -2.341350 14 O s 368 2.319138 14 O s
43 -2.303357 2 N s 314 2.015634 12 N s
Vector 275 Occ=0.000000D+00 E= 3.345320D+00
MO Center= 3.1D-01, 7.2D-01, 4.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -3.933640 10 C s 194 3.621082 8 C s
198 -2.354431 8 C s 130 2.162290 5 C s
372 -2.146408 14 O s 281 -1.848038 11 C s
314 1.835314 12 N s 126 1.822507 5 C s
368 1.784320 14 O s 298 -1.766762 11 C dyy
Vector 276 Occ=0.000000D+00 E= 3.364524D+00
MO Center= 3.6D-01, 2.7D-01, 4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.425904 4 C s 43 -2.990948 2 N s
159 2.455258 6 C s 126 -2.398468 5 C s
14 2.371616 1 O s 314 2.096755 12 N s
93 -1.938822 4 C s 176 1.943929 7 H s
194 -1.860912 8 C s 45 1.554602 2 N py
Vector 277 Occ=0.000000D+00 E= 3.382147D+00
MO Center= 4.5D-01, 8.6D-01, 4.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.171296 6 C s 194 -6.186381 8 C s
281 -4.482092 11 C s 97 4.219910 4 C s
128 4.106381 5 C py 198 3.403128 8 C s
126 -3.335172 5 C s 99 -2.955607 4 C py
157 -2.819721 6 C py 256 -2.823272 10 C s
Vector 278 Occ=0.000000D+00 E= 3.406794D+00
MO Center= 5.4D-01, 6.3D-01, 6.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.059481 5 C s 159 -6.261900 6 C s
256 5.053602 10 C s 343 4.532746 13 O s
339 -3.375648 13 O s 259 3.109383 10 C pz
314 -3.104712 12 N s 257 2.955318 10 C px
194 2.898110 8 C s 200 2.831972 8 C py
Vector 279 Occ=0.000000D+00 E= 3.452891D+00
MO Center= 9.8D-01, 3.6D-01, 8.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.969248 6 C s 126 5.710810 5 C s
194 4.652767 8 C s 97 -3.557909 4 C s
252 -3.435006 10 C s 281 2.488380 11 C s
156 2.375393 6 C px 128 -2.342058 5 C py
158 2.163268 6 C pz 310 2.111793 12 N s
Vector 280 Occ=0.000000D+00 E= 3.468959D+00
MO Center= 8.2D-01, -4.2D-02, 6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.782733 6 C s 339 -2.775103 13 O s
97 2.589300 4 C s 101 -2.155696 4 C s
157 -1.836687 6 C py 343 1.829199 13 O s
212 -1.713495 8 C dyz 252 -1.672576 10 C s
161 1.570051 6 C py 368 1.572691 14 O s
Vector 281 Occ=0.000000D+00 E= 3.487866D+00
MO Center= 3.0D-01, 1.4D-01, 3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.829447 6 C s 97 2.718595 4 C s
252 -2.536689 10 C s 39 -2.050079 2 N s
68 2.004847 3 O s 126 -1.690001 5 C s
122 1.675753 5 C s 281 1.657617 11 C s
194 -1.601904 8 C s 266 -1.392032 10 C dxx
Vector 282 Occ=0.000000D+00 E= 3.516497D+00
MO Center= 4.9D-01, 1.8D-01, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.765518 11 C s 310 -3.319474 12 N s
194 -2.775185 8 C s 101 -2.558063 4 C s
254 -2.532956 10 C py 159 2.491151 6 C s
339 2.465173 13 O s 223 -2.320130 9 O s
209 -2.181104 8 C dxy 190 1.848518 8 C s
Vector 283 Occ=0.000000D+00 E= 3.525169D+00
MO Center= 6.4D-01, 4.1D-01, 5.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.426314 6 C s 252 -5.335275 10 C s
101 -4.409848 4 C s 97 2.880391 4 C s
39 -2.587340 2 N s 194 -2.232630 8 C s
314 2.087178 12 N s 209 -1.983696 8 C dxy
170 -1.963547 6 C dxy 195 -1.868455 8 C px
Vector 284 Occ=0.000000D+00 E= 3.546013D+00
MO Center= 1.1D-01, 9.9D-01, 2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.082001 5 C s 252 -3.620728 10 C s
100 -3.429957 4 C pz 281 3.430645 11 C s
98 -2.995921 4 C px 97 -2.796505 4 C s
129 -2.047313 5 C pz 389 -2.002632 15 H s
282 1.937801 11 C px 283 -1.733756 11 C py
Vector 285 Occ=0.000000D+00 E= 3.560779D+00
MO Center= 7.1D-01, 1.3D-01, 5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.369697 11 C s 97 -4.543355 4 C s
194 3.838909 8 C s 195 -3.267003 8 C px
252 -3.245486 10 C s 253 -3.145438 10 C px
256 -2.631481 10 C s 283 2.630483 11 C py
254 -2.393307 10 C py 99 2.277199 4 C py
Vector 286 Occ=0.000000D+00 E= 3.575820D+00
MO Center= 3.6D-01, 2.9D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.452008 4 C s 126 -6.153358 5 C s
155 4.427107 6 C s 281 -4.303266 11 C s
128 3.582692 5 C py 194 -3.344262 8 C s
159 2.829765 6 C s 156 -2.604541 6 C px
256 -2.426421 10 C s 257 -2.419896 10 C px
Vector 287 Occ=0.000000D+00 E= 3.604048D+00
MO Center= 2.0D-01, 1.1D-01, 1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.066625 11 C s 97 -5.360057 4 C s
194 4.667505 8 C s 252 -3.264031 10 C s
99 3.033059 4 C py 155 -2.774047 6 C s
283 2.780072 11 C py 198 -2.484548 8 C s
257 2.180806 10 C px 159 -2.139528 6 C s
Vector 288 Occ=0.000000D+00 E= 3.633016D+00
MO Center= -6.5D-02, 5.5D-01, -2.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.899101 8 C s 252 -3.510401 10 C s
155 -2.867373 6 C s 314 2.741176 12 N s
253 -2.141000 10 C px 159 1.630008 6 C s
343 -1.578946 13 O s 99 1.531710 4 C py
256 -1.432309 10 C s 389 1.381334 15 H s
Vector 289 Occ=0.000000D+00 E= 3.642150D+00
MO Center= 5.1D-01, 7.8D-01, 6.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.819201 6 C s 161 -2.712032 6 C py
281 2.574940 11 C s 198 -2.382294 8 C s
159 2.295476 6 C s 126 -2.053081 5 C s
130 2.044908 5 C s 128 1.955143 5 C py
158 -1.804214 6 C pz 200 -1.787906 8 C py
Vector 290 Occ=0.000000D+00 E= 3.663914D+00
MO Center= 2.0D-01, 6.6D-03, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.905405 4 C s 281 -4.619901 11 C s
198 -3.075810 8 C s 99 -2.839163 4 C py
194 2.295246 8 C s 196 2.256589 8 C py
130 2.237015 5 C s 159 -2.224929 6 C s
157 2.093172 6 C py 283 -1.923970 11 C py
Vector 291 Occ=0.000000D+00 E= 3.678277D+00
MO Center= 1.3D-01, 2.6D-01, 2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.539437 10 C s 281 -5.997835 11 C s
194 -5.941845 8 C s 97 4.750295 4 C s
126 -3.282836 5 C s 155 3.197346 6 C s
254 2.411222 10 C py 172 -2.365893 6 C dyy
122 2.241148 5 C s 389 -2.197609 15 H s
Vector 292 Occ=0.000000D+00 E= 3.695701D+00
MO Center= 2.7D-01, 4.1D-01, 2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.823575 11 C s 176 -2.758905 7 H s
254 -2.703127 10 C py 314 -2.328993 12 N s
253 2.269223 10 C px 151 2.236977 6 C s
310 -2.166694 12 N s 122 -2.120252 5 C s
389 2.030501 15 H s 169 1.917123 6 C dxx
Vector 293 Occ=0.000000D+00 E= 3.731101D+00
MO Center= 4.3D-01, 3.4D-01, 4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.855425 4 C s 281 -4.657650 11 C s
252 4.006635 10 C s 159 -3.488548 6 C s
283 -3.464243 11 C py 126 -3.286429 5 C s
256 2.903687 10 C s 155 2.824831 6 C s
99 -2.624112 4 C py 267 2.590401 10 C dxy
Vector 294 Occ=0.000000D+00 E= 3.796153D+00
MO Center= -1.4D-01, 4.9D-01, -2.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 4.024897 15 H s 256 3.764901 10 C s
159 -3.591692 6 C s 143 -3.360166 5 C dyy
161 3.186138 6 C py 200 3.095121 8 C py
257 3.040910 10 C px 115 -2.442244 4 C dyz
283 -2.362629 11 C py 126 2.253076 5 C s
Vector 295 Occ=0.000000D+00 E= 3.807591D+00
MO Center= 4.6D-01, 9.5D-02, 4.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.792056 4 C s 194 -4.397773 8 C s
283 -4.200787 11 C py 99 -3.545542 4 C py
155 3.151427 6 C s 267 2.832881 10 C dxy
281 -2.600863 11 C s 156 -2.443504 6 C px
253 2.434584 10 C px 211 2.282166 8 C dyy
Vector 296 Occ=0.000000D+00 E= 3.818884D+00
MO Center= -7.4D-02, 5.1D-01, 1.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.450786 11 C s 155 3.097111 6 C s
176 3.004370 7 H s 198 2.965793 8 C s
151 -2.905738 6 C s 252 -2.744247 10 C s
126 -2.524858 5 C s 130 -2.228180 5 C s
99 2.177319 4 C py 97 -2.059743 4 C s
Vector 297 Occ=0.000000D+00 E= 3.861141D+00
MO Center= 2.2D-01, 6.4D-01, 2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.079138 6 C s 114 -2.592698 4 C dyy
283 2.568199 11 C py 159 -2.547843 6 C s
101 2.425613 4 C s 277 2.064809 11 C s
95 2.051789 4 C py 209 2.042024 8 C dxy
298 1.987074 11 C dyy 72 1.885466 3 O s
Vector 298 Occ=0.000000D+00 E= 3.912942D+00
MO Center= -1.0D-01, 2.6D-01, -2.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.188386 10 C s 281 -8.841084 11 C s
97 7.418229 4 C s 194 -7.020411 8 C s
126 -6.393469 5 C s 155 6.040081 6 C s
159 3.964843 6 C s 254 3.707469 10 C py
101 -3.014131 4 C s 128 2.845089 5 C py
Vector 299 Occ=0.000000D+00 E= 3.924917D+00
MO Center= 3.8D-01, -5.2D-02, 5.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.440506 10 C s 126 -3.534900 5 C s
281 -3.478945 11 C s 194 -2.900200 8 C s
97 2.663283 4 C s 389 -2.280178 15 H s
143 2.205887 5 C dyy 254 2.087575 10 C py
314 1.922124 12 N s 198 1.830681 8 C s
Vector 300 Occ=0.000000D+00 E= 3.952418D+00
MO Center= 9.9D-01, 1.5D+00, 1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.460181 8 C s 130 -2.808760 5 C s
101 2.195266 4 C s 126 1.960655 5 C s
159 -1.677668 6 C s 100 -1.548192 4 C pz
43 -1.477469 2 N s 257 -1.243998 10 C px
283 -1.135308 11 C py 115 1.113884 4 C dyz
Vector 301 Occ=0.000000D+00 E= 3.966523D+00
MO Center= 7.5D-01, 4.9D-01, 7.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.890092 6 C s 176 4.856293 7 H s
170 -4.743433 6 C dxy 281 -4.270966 11 C s
171 -3.704418 6 C dxz 126 -2.772903 5 C s
254 2.677148 10 C py 161 -2.423000 6 C py
209 -2.396141 8 C dxy 173 -2.303525 6 C dyz
Vector 302 Occ=0.000000D+00 E= 3.982649D+00
MO Center= 2.3D-01, 7.1D-01, 3.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.813894 5 C s 97 -6.811420 4 C s
155 -5.894484 6 C s 281 5.672053 11 C s
122 -5.191413 5 C s 143 -4.715268 5 C dyy
389 4.595760 15 H s 151 3.520475 6 C s
176 -3.389808 7 H s 252 -3.232297 10 C s
Vector 303 Occ=0.000000D+00 E= 4.005851D+00
MO Center= 9.1D-01, 1.8D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.663575 6 C s 155 3.496487 6 C s
126 -2.862727 5 C s 194 -2.762656 8 C s
281 -2.251458 11 C s 101 -2.132321 4 C s
252 2.040389 10 C s 97 1.768176 4 C s
170 1.692552 6 C dxy 209 1.662039 8 C dxy
Vector 304 Occ=0.000000D+00 E= 4.078061D+00
MO Center= 4.6D-01, 1.7D-01, 4.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.147928 4 C s 298 -4.017464 11 C dyy
97 -3.868098 4 C s 277 -3.498894 11 C s
151 3.136211 6 C s 281 3.137902 11 C s
114 2.838124 4 C dyy 172 2.669562 6 C dyy
198 2.618100 8 C s 122 -2.543013 5 C s
Vector 305 Occ=0.000000D+00 E= 4.129155D+00
MO Center= 8.4D-01, 4.3D-01, 7.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.963560 15 H s 252 -2.776949 10 C s
143 -2.599347 5 C dyy 209 2.448327 8 C dxy
171 2.381188 6 C dxz 170 2.223127 6 C dxy
176 -2.228819 7 H s 159 2.111134 6 C s
97 1.919715 4 C s 281 1.846427 11 C s
Vector 306 Occ=0.000000D+00 E= 4.155623D+00
MO Center= 6.5D-01, 1.1D+00, 7.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.576869 4 C s 126 -3.457728 5 C s
256 3.188314 10 C s 252 -2.726028 10 C s
194 2.368655 8 C s 200 2.288954 8 C py
257 2.268682 10 C px 161 2.244334 6 C py
281 -2.060807 11 C s 93 -1.885569 4 C s
Vector 307 Occ=0.000000D+00 E= 4.217026D+00
MO Center= 1.0D+00, 1.6D+00, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.735885 6 C s 159 -5.853160 6 C s
126 -4.581334 5 C s 127 -4.577469 5 C px
157 4.562899 6 C py 198 -3.995803 8 C s
156 -3.696684 6 C px 99 -3.640407 4 C py
101 3.604334 4 C s 129 -3.307382 5 C pz
Vector 308 Occ=0.000000D+00 E= 4.254111D+00
MO Center= 1.0D+00, 5.7D-01, 9.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.263639 7 H s 159 3.809549 6 C s
171 -3.336056 6 C dxz 252 2.911761 10 C s
101 -2.820277 4 C s 155 -2.765740 6 C s
389 -2.659773 15 H s 281 -2.544187 11 C s
194 2.432707 8 C s 143 2.313699 5 C dyy
Vector 309 Occ=0.000000D+00 E= 4.310617D+00
MO Center= 1.3D-01, 5.5D-01, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 4.086331 11 C dyy 115 -3.427590 4 C dyz
209 3.023404 8 C dxy 170 2.881326 6 C dxy
281 2.851702 11 C s 151 -2.724657 6 C s
172 -2.666512 6 C dyy 198 2.640760 8 C s
277 2.637885 11 C s 266 -2.580899 10 C dxx
Vector 310 Occ=0.000000D+00 E= 4.401157D+00
MO Center= -5.5D-01, -1.0D+00, -6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.259303 11 C py 99 2.858793 4 C py
198 -2.466235 8 C s 97 -2.175033 4 C s
253 -1.819216 10 C px 281 1.786828 11 C s
343 1.617720 13 O s 101 -1.592014 4 C s
317 -1.513775 12 N pz 372 -1.495173 14 O s
Vector 311 Occ=0.000000D+00 E= 4.437750D+00
MO Center= -7.9D-01, 7.4D-01, -8.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.836213 6 C s 101 -6.767563 4 C s
103 -3.411982 4 C py 131 -3.252133 5 C px
72 -2.710521 3 O s 104 -2.659848 4 C pz
45 2.469223 2 N py 133 -2.265960 5 C pz
130 -2.147724 5 C s 160 -1.990264 6 C px
Vector 312 Occ=0.000000D+00 E= 4.524995D+00
MO Center= -2.0D-02, 4.8D-01, 9.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.658559 11 C s 126 3.454244 5 C s
97 2.452685 4 C s 277 1.587646 11 C s
93 -1.249429 4 C s 223 1.226731 9 O s
249 1.161258 10 C px 132 1.134768 5 C py
176 -1.121216 7 H s 122 -1.023865 5 C s
Vector 313 Occ=0.000000D+00 E= 4.609827D+00
MO Center= -2.0D-01, -9.2D-01, 2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.915766 4 C s 198 2.681077 8 C s
389 -2.641542 15 H s 143 2.261372 5 C dyy
159 -1.989960 6 C s 176 1.964216 7 H s
97 1.953566 4 C s 103 1.806944 4 C py
252 -1.768357 10 C s 133 1.625735 5 C pz
Vector 314 Occ=0.000000D+00 E= 4.691511D+00
MO Center= -6.5D-01, 1.5D+00, -8.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.284899 2 N s 126 -2.007153 5 C s
252 1.836909 10 C s 101 1.799766 4 C s
122 1.700049 5 C s 114 -1.653691 4 C dyy
248 -1.612198 10 C s 93 -1.579832 4 C s
159 -1.392920 6 C s 298 1.392011 11 C dyy
Vector 315 Occ=0.000000D+00 E= 4.749310D+00
MO Center= 1.3D-01, -2.9D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.613786 15 H s 176 -3.127367 7 H s
143 -2.934860 5 C dyy 97 -2.536540 4 C s
171 2.306081 6 C dxz 310 -2.073428 12 N s
93 1.996620 4 C s 144 -1.679297 5 C dyz
122 -1.643206 5 C s 159 -1.639336 6 C s
Vector 316 Occ=0.000000D+00 E= 4.805414D+00
MO Center= -5.2D-01, 1.3D+00, -6.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.083126 5 C s 159 2.074127 6 C s
256 -1.567355 10 C s 298 -1.198314 11 C dyy
48 1.078727 2 N dxy 257 -1.070397 10 C px
54 -1.020919 2 N dxy 283 -0.952526 11 C py
99 -0.943570 4 C py 132 0.939578 5 C py
Vector 317 Occ=0.000000D+00 E= 4.828675D+00
MO Center= 8.9D-01, 6.1D-01, 1.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.270856 6 C s 194 1.663405 8 C s
389 1.422476 15 H s 177 -1.346587 7 H s
160 1.319708 6 C px 130 1.262838 5 C s
126 1.254529 5 C s 200 -1.221081 8 C py
201 -1.200846 8 C pz 176 -1.168624 7 H s
Vector 318 Occ=0.000000D+00 E= 4.853741D+00
MO Center= -2.7D-01, -5.1D-01, -1.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.504018 10 C s 256 2.395615 10 C s
281 -2.080407 11 C s 200 1.683706 8 C py
257 1.659621 10 C px 159 -1.536432 6 C s
283 1.327683 11 C py 310 -1.265130 12 N s
161 1.215836 6 C py 143 -1.177591 5 C dyy
Vector 319 Occ=0.000000D+00 E= 4.863973D+00
MO Center= -7.5D-01, 1.1D+00, -9.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.062378 10 C s 281 -2.448063 11 C s
126 -2.115995 5 C s 310 -1.544100 12 N s
155 1.513746 6 C s 39 1.349318 2 N s
128 1.060422 5 C py 389 -1.061354 15 H s
97 1.031092 4 C s 122 0.982691 5 C s
Vector 320 Occ=0.000000D+00 E= 4.897421D+00
MO Center= -4.1D-01, -1.7D+00, 2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.978865 11 C s 97 -3.240931 4 C s
252 -2.940223 10 C s 155 -2.499258 6 C s
126 1.676373 5 C s 254 -1.529469 10 C py
223 1.403546 9 O s 198 1.283978 8 C s
196 1.208747 8 C py 209 1.184149 8 C dxy
Vector 321 Occ=0.000000D+00 E= 4.995361D+00
MO Center= -5.0D-01, 5.5D-01, -5.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.246888 3 O s 310 2.216878 12 N s
45 -1.682671 2 N py 14 -1.652183 1 O s
281 -1.367280 11 C s 298 1.346397 11 C dyy
95 1.334901 4 C py 277 1.112395 11 C s
97 1.095795 4 C s 133 -1.092593 5 C pz
Vector 322 Occ=0.000000D+00 E= 5.001667D+00
MO Center= -1.5D-01, -1.8D+00, 4.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.056467 13 O s 372 -2.169988 14 O s
317 -1.993948 12 N pz 315 -1.916711 12 N px
310 -1.522339 12 N s 314 -1.430461 12 N s
256 1.389521 10 C s 259 1.357674 10 C pz
97 1.274043 4 C s 328 -1.175098 12 N dyz
Vector 323 Occ=0.000000D+00 E= 5.021901D+00
MO Center= -5.5D-01, 1.5D+00, -9.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.389415 8 C s 130 -1.499821 5 C s
343 -1.451032 13 O s 14 -1.433935 1 O s
97 -1.362371 4 C s 317 1.080429 12 N pz
372 1.011199 14 O s 159 0.960167 6 C s
257 -0.962981 10 C px 161 0.947615 6 C py
Vector 324 Occ=0.000000D+00 E= 5.042833D+00
MO Center= -1.0D+00, 2.0D+00, -1.7D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -1.461420 10 C s 198 1.360801 8 C s
281 1.289636 11 C s 155 -1.206257 6 C s
7 1.056286 1 O px 44 -1.051013 2 N px
130 -0.992647 5 C s 126 0.925947 5 C s
65 0.851072 3 O px 3 -0.841547 1 O px
Vector 325 Occ=0.000000D+00 E= 5.045309D+00
MO Center= -5.0D-01, -7.3D-01, -1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -5.022912 10 C s 198 4.663675 8 C s
257 -4.058606 10 C px 259 -3.469430 10 C pz
372 2.936023 14 O s 159 2.843477 6 C s
315 2.836176 12 N px 72 2.580739 3 O s
45 -2.530315 2 N py 14 -2.490832 1 O s
Vector 326 Occ=0.000000D+00 E= 5.056357D+00
MO Center= -6.4D-01, -6.6D-01, -2.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.258851 6 C s 198 -2.168266 8 C s
200 -2.041202 8 C py 281 -1.686889 11 C s
314 1.649585 12 N s 130 1.492536 5 C s
160 1.255239 6 C px 258 1.258338 10 C py
14 1.196209 1 O s 43 -1.193740 2 N s
Vector 327 Occ=0.000000D+00 E= 5.058349D+00
MO Center= -6.4D-01, -1.9D+00, -1.3D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.528700 6 C s 256 -2.428804 10 C s
257 -2.132243 10 C px 97 1.621104 4 C s
200 -1.545945 8 C py 14 1.504906 1 O s
281 -1.488074 11 C s 287 1.413949 11 C py
283 -1.328753 11 C py 45 1.282880 2 N py
Vector 328 Occ=0.000000D+00 E= 5.073912D+00
MO Center= -1.4D-01, -6.6D-01, 1.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.550048 8 C s 130 -2.343339 5 C s
314 -2.139149 12 N s 43 -1.997143 2 N s
281 -1.962485 11 C s 101 1.804852 4 C s
159 -1.664261 6 C s 97 1.588102 4 C s
194 -1.391328 8 C s 72 1.267087 3 O s
Vector 329 Occ=0.000000D+00 E= 5.089605D+00
MO Center= -5.0D-01, 1.2D+00, -8.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.161885 8 C s 101 3.345623 4 C s
256 -3.141103 10 C s 130 -3.111694 5 C s
257 -2.287707 10 C px 43 2.178150 2 N s
259 -2.125243 10 C pz 57 1.980132 2 N dyz
115 -1.869611 4 C dyz 102 1.768707 4 C px
Vector 330 Occ=0.000000D+00 E= 5.115932D+00
MO Center= 1.3D+00, -8.6D-01, 7.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.494785 6 C s 201 -1.934553 8 C pz
257 -1.720138 10 C px 200 -1.520422 8 C py
256 -1.488818 10 C s 161 -1.466621 6 C py
314 -1.417785 12 N s 198 -1.277302 8 C s
122 -1.187454 5 C s 222 1.169636 9 O pz
Vector 331 Occ=0.000000D+00 E= 5.151732D+00
MO Center= 8.5D-01, 1.2D+00, 9.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.573728 5 C dyy 151 -2.151543 6 C s
169 -1.975278 6 C dxx 171 -1.923218 6 C dxz
122 1.811323 5 C s 314 -1.811734 12 N s
152 1.599896 6 C px 256 1.606734 10 C s
259 1.568967 10 C pz 343 1.490029 13 O s
Vector 332 Occ=0.000000D+00 E= 5.197032D+00
MO Center= -2.8D-01, -1.4D+00, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.196098 12 N s 314 -5.726432 12 N s
281 -3.884643 11 C s 155 3.440895 6 C s
126 -3.216355 5 C s 39 3.043297 2 N s
194 -2.761829 8 C s 43 -2.734541 2 N s
343 2.447214 13 O s 248 -2.278280 10 C s
Vector 333 Occ=0.000000D+00 E= 5.239555D+00
MO Center= -4.9D-01, 1.3D+00, -7.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.480609 2 N s 281 -3.377381 11 C s
93 -3.309177 4 C s 126 -3.300218 5 C s
43 -3.276033 2 N s 114 -2.722208 4 C dyy
252 2.574496 10 C s 100 2.372174 4 C pz
159 2.353014 6 C s 279 2.168714 11 C py
Vector 334 Occ=0.000000D+00 E= 5.356583D+00
MO Center= 5.0D-01, -1.5D+00, 5.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 3.586112 10 C s 200 3.134435 8 C py
159 -2.817622 6 C s 161 2.764631 6 C py
257 2.766079 10 C px 155 2.522382 6 C s
201 1.872426 8 C pz 126 -1.787732 5 C s
196 -1.725745 8 C py 157 -1.682840 6 C py
Vector 335 Occ=0.000000D+00 E= 5.432281D+00
MO Center= -2.6D-01, -1.8D+00, 4.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 2.433046 12 N dxz 198 1.787433 8 C s
312 -1.624029 12 N py 155 -1.545502 6 C s
327 -1.372424 12 N dyy 57 -1.298956 2 N dyz
268 -1.285001 10 C dxz 101 1.266835 4 C s
254 -1.201639 10 C py 194 1.136991 8 C s
Vector 336 Occ=0.000000D+00 E= 5.464841D+00
MO Center= -1.4D-02, -7.6D-02, -1.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.302719 2 N dyz 155 -2.273332 6 C s
267 2.128106 10 C dxy 126 2.116271 5 C s
196 2.096923 8 C py 328 1.697230 12 N dyz
253 1.631312 10 C px 270 1.620766 10 C dyz
277 1.593308 11 C s 100 -1.534765 4 C pz
Vector 337 Occ=0.000000D+00 E= 5.473025D+00
MO Center= -2.2D-01, 3.0D-01, -3.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.801124 11 C py 57 2.602638 2 N dyz
97 -2.470694 4 C s 253 -2.232159 10 C px
99 2.133442 4 C py 281 2.143911 11 C s
161 1.843978 6 C py 279 1.753252 11 C py
114 -1.736325 4 C dyy 256 1.735057 10 C s
Vector 338 Occ=0.000000D+00 E= 5.479816D+00
MO Center= -9.3D-01, 1.6D+00, -1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.638404 4 C dyz 56 -2.041274 2 N dyy
58 1.909596 2 N dzz 281 -1.527855 11 C s
113 1.472651 4 C dxz 55 1.341083 2 N dxz
116 1.306855 4 C dzz 8 -1.195399 1 O py
122 -1.184667 5 C s 42 1.161020 2 N pz
Vector 339 Occ=0.000000D+00 E= 6.341136D+00
MO Center= -5.8D-01, -1.8D+00, 1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 2.312358 10 C s 310 2.243375 12 N s
198 -2.018203 8 C s 314 -1.913498 12 N s
306 -1.826548 12 N s 326 -1.495667 12 N dxz
329 -1.392874 12 N dzz 324 -1.364319 12 N dxx
257 1.328527 10 C px 259 1.206174 10 C pz
Vector 340 Occ=0.000000D+00 E= 6.347974D+00
MO Center= 8.7D-01, -2.1D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 2.294445 8 C s 176 2.098541 7 H s
209 -2.017387 8 C dxy 171 -1.835944 6 C dxz
208 1.764212 8 C dxx 39 -1.606798 2 N s
191 1.521069 8 C px 220 1.511553 9 O px
169 -1.427001 6 C dxx 122 1.414527 5 C s
Vector 341 Occ=0.000000D+00 E= 6.381277D+00
MO Center= 3.3D-01, 8.0D-01, -3.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.351234 8 C dxy 171 1.613837 6 C dxz
191 -1.595166 8 C px 176 -1.566699 7 H s
115 -1.502840 4 C dyz 66 1.429440 3 O py
56 1.407270 2 N dyy 298 1.368731 11 C dyy
314 1.327780 12 N s 39 -1.300632 2 N s
Vector 342 Occ=0.000000D+00 E= 6.437897D+00
MO Center= -1.1D+00, 2.2D+00, -1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.954501 2 N py 99 -1.666304 4 C py
14 1.629178 1 O s 38 1.526045 2 N pz
41 1.512213 2 N py 9 1.372408 1 O pz
72 -1.319537 3 O s 68 -1.295392 3 O s
10 1.284625 1 O s 66 1.266119 3 O py
Vector 343 Occ=0.000000D+00 E= 6.440399D+00
MO Center= -3.9D-01, -2.7D+00, 6.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 2.034681 12 N pz 343 -1.771467 13 O s
307 1.666808 12 N px 313 1.491464 12 N pz
328 -1.468429 12 N dyz 372 1.439443 14 O s
338 1.390378 13 O pz 368 1.318610 14 O s
325 -1.283874 12 N dxy 339 -1.247166 13 O s
Vector 344 Occ=0.000000D+00 E= 6.726834D+00
MO Center= -1.1D+00, 2.3D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.443857 11 C s 19 -1.293584 1 O dxy
78 -0.837743 3 O dxz 159 0.802859 6 C s
252 -0.733407 10 C s 99 0.655957 4 C py
126 -0.634651 5 C s 25 0.628463 1 O dxy
101 -0.574394 4 C s 22 0.553784 1 O dyz
Vector 345 Occ=0.000000D+00 E= 6.740847D+00
MO Center= -3.7D-01, -2.8D+00, 7.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.121417 4 C s 155 1.059505 6 C s
283 -1.055854 11 C py 194 -1.040358 8 C s
256 0.802818 10 C s 351 -0.790542 13 O dyz
347 0.700233 13 O dxx 252 -0.680918 10 C s
377 -0.683339 14 O dxy 253 0.675021 10 C px
Vector 346 Occ=0.000000D+00 E= 6.755180D+00
MO Center= -9.9D-01, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.991883 3 O dxz 19 -0.895166 1 O dxy
198 -0.735982 8 C s 281 -0.737259 11 C s
39 0.730495 2 N s 99 -0.718495 4 C py
130 0.638210 5 C s 20 0.615289 1 O dxz
101 0.527085 4 C s 84 -0.515525 3 O dxz
Vector 347 Occ=0.000000D+00 E= 6.778749D+00
MO Center= -4.3D-01, -2.6D+00, 4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.924563 4 C s 281 -1.467026 11 C s
283 -1.316469 11 C py 103 1.049559 4 C py
101 0.945508 4 C s 99 -0.876256 4 C py
253 0.822738 10 C px 377 -0.791207 14 O dxy
198 0.656068 8 C s 200 -0.635607 8 C py
Vector 348 Occ=0.000000D+00 E= 6.799833D+00
MO Center= 2.0D+00, -1.3D+00, 1.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.069729 9 O dyz 232 -0.868105 9 O dxy
343 -0.756509 13 O s 236 0.681898 9 O dzz
281 0.677054 11 C s 252 -0.652451 10 C s
283 0.652827 11 C py 99 0.602590 4 C py
241 -0.586576 9 O dyz 97 -0.581899 4 C s
Vector 349 Occ=0.000000D+00 E= 6.819888D+00
MO Center= -9.1D-01, 1.9D+00, -1.4D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.644486 2 N s 101 -1.114387 4 C s
159 1.040569 6 C s 281 -1.001987 11 C s
99 -0.970738 4 C py 78 -0.944401 3 O dxz
314 -0.799854 12 N s 103 -0.766455 4 C py
72 -0.687671 3 O s 132 0.660481 5 C py
Vector 350 Occ=0.000000D+00 E= 6.828749D+00
MO Center= -6.1D-01, -1.6D+00, 1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.039062 12 N s 159 1.210401 6 C s
194 -1.214880 8 C s 256 -1.204381 10 C s
380 0.997783 14 O dyz 281 -0.905757 11 C s
348 -0.874584 13 O dxy 101 -0.833857 4 C s
343 -0.815123 13 O s 254 0.806882 10 C py
Vector 351 Occ=0.000000D+00 E= 6.836940D+00
MO Center= -7.5D-01, -1.6D+00, -4.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.261567 12 N pz 343 -1.013055 13 O s
368 1.011916 14 O s 99 -1.001662 4 C py
311 0.982375 12 N px 339 -0.965046 13 O s
380 -0.963198 14 O dyz 281 -0.940124 11 C s
97 0.924350 4 C s 348 -0.881913 13 O dxy
Vector 352 Occ=0.000000D+00 E= 6.839857D+00
MO Center= -7.7D-01, 5.5D-01, -9.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.402480 2 N py 68 -1.178329 3 O s
256 1.134617 10 C s 252 1.046932 10 C s
10 1.021188 1 O s 314 -0.847641 12 N s
42 0.830189 2 N pz 348 0.831818 13 O dxy
259 0.783980 10 C pz 99 -0.771192 4 C py
Vector 353 Occ=0.000000D+00 E= 6.861935D+00
MO Center= 2.2D+00, -1.2D+00, 1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.509581 8 C dxy 314 -1.324207 12 N s
212 1.087960 8 C dyz 233 1.075744 9 O dxz
235 1.068094 9 O dyz 170 1.008902 6 C dxy
266 -1.012120 10 C dxx 298 0.975734 11 C dyy
248 -0.952012 10 C s 126 0.917137 5 C s
Vector 354 Occ=0.000000D+00 E= 6.933040D+00
MO Center= -1.0D+00, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.493013 11 C s 77 1.318194 3 O dxy
99 1.074280 4 C py 126 -0.976779 5 C s
83 -0.954757 3 O dxy 283 0.841180 11 C py
20 0.816333 1 O dxz 54 -0.637312 2 N dxy
26 -0.613943 1 O dxz 80 -0.605631 3 O dyz
Vector 355 Occ=0.000000D+00 E= 6.947963D+00
MO Center= -3.5D-01, -2.8D+00, 7.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.350091 11 C py 97 1.326176 4 C s
253 0.871348 10 C px 194 -0.857783 8 C s
348 0.831270 13 O dxy 252 -0.756889 10 C s
352 0.711741 13 O dzz 380 0.648897 14 O dyz
155 0.639427 6 C s 99 -0.631758 4 C py
Vector 356 Occ=0.000000D+00 E= 6.968661D+00
MO Center= -9.9D-01, 1.7D+00, -1.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.500017 4 C s 126 -1.481418 5 C s
281 -1.306615 11 C s 77 1.053079 3 O dxy
252 0.858235 10 C s 159 0.797263 6 C s
83 -0.725415 3 O dxy 19 -0.681176 1 O dxy
20 -0.668324 1 O dxz 98 0.660470 4 C px
Vector 357 Occ=0.000000D+00 E= 6.988030D+00
MO Center= -7.3D-01, -2.2D+00, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.168280 11 C s 252 -2.743462 10 C s
155 -1.569296 6 C s 254 -1.495208 10 C py
126 1.465698 5 C s 97 -1.212679 4 C s
253 1.175747 10 C px 196 1.128880 8 C py
282 0.844981 11 C px 283 -0.840150 11 C py
Vector 358 Occ=0.000000D+00 E= 7.032445D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -1.096644 9 O dyz 233 1.029554 9 O dxz
241 0.813801 9 O dyz 239 -0.755522 9 O dxz
231 -0.747693 9 O dxx 254 -0.697010 10 C py
159 0.693162 6 C s 253 -0.696552 10 C px
281 0.640957 11 C s 212 0.551246 8 C dyz
Vector 359 Occ=0.000000D+00 E= 7.040398D+00
MO Center= -1.1D+00, 2.4D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.242937 3 O dyz 155 -1.081520 6 C s
41 -1.014754 2 N py 22 -0.872611 1 O dyz
86 -0.864961 3 O dyz 10 -0.792689 1 O s
99 0.763122 4 C py 68 0.758769 3 O s
42 -0.734938 2 N pz 97 -0.664636 4 C s
Vector 360 Occ=0.000000D+00 E= 7.047257D+00
MO Center= -4.9D-01, -2.8D+00, 5.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.337788 11 C s 97 -1.115647 4 C s
349 -0.955325 13 O dxz 252 -0.925271 10 C s
313 0.881205 12 N pz 378 0.789037 14 O dxz
339 -0.750229 13 O s 368 0.734509 14 O s
99 0.717466 4 C py 194 0.703544 8 C s
Vector 361 Occ=0.000000D+00 E= 7.178069D+00
MO Center= -6.0D-01, -2.0D+00, 2.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.552136 12 N s 314 -1.496122 12 N s
281 1.475452 11 C s 312 -1.351388 12 N py
256 1.263821 10 C s 39 -1.052052 2 N s
254 -1.042171 10 C py 99 0.988598 4 C py
377 -0.974029 14 O dxy 383 0.944737 14 O dxy
Vector 362 Occ=0.000000D+00 E= 7.182608D+00
MO Center= -9.8D-01, 1.6D+00, -1.4D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.354130 4 C s 39 2.316681 2 N s
283 1.890258 11 C py 43 1.610996 2 N s
252 1.575372 10 C s 100 1.530677 4 C pz
42 1.265042 2 N pz 41 -1.195845 2 N py
80 -1.039322 3 O dyz 57 1.008444 2 N dyz
Vector 363 Occ=0.000000D+00 E= 7.275438D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.357942 6 C s 155 -2.014382 6 C s
211 -1.740297 8 C dyy 223 1.555807 9 O s
209 1.336363 8 C dxy 151 1.266955 6 C s
256 -1.244042 10 C s 200 -1.184935 8 C py
210 1.162929 8 C dxz 101 -1.139300 4 C s
Vector 364 Occ=0.000000D+00 E= 7.285813D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.979398 9 O s 252 -4.087571 10 C s
155 -3.027675 6 C s 195 -2.961273 8 C px
208 -2.638569 8 C dxx 194 2.367463 8 C s
126 2.223233 5 C s 224 -2.211286 9 O px
196 2.110882 8 C py 225 1.981063 9 O py
Vector 365 Occ=0.000000D+00 E= 7.382489D+00
MO Center= -9.6D-01, 2.4D+00, -1.6D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.582121 3 O s 10 2.845627 1 O s
43 2.504137 2 N s 198 2.219019 8 C s
256 -2.173338 10 C s 70 -1.761795 3 O py
281 -1.633495 11 C s 39 -1.616945 2 N s
101 1.441397 4 C s 35 -1.417139 2 N s
Vector 366 Occ=0.000000D+00 E= 7.384855D+00
MO Center= -5.2D-01, -2.6D+00, 5.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.232786 14 O s 339 3.089302 13 O s
314 2.756397 12 N s 155 2.216586 6 C s
126 -1.885547 5 C s 312 1.877950 12 N py
198 -1.672619 8 C s 194 -1.529256 8 C s
310 -1.482878 12 N s 223 -1.371928 9 O s
Vector 367 Occ=0.000000D+00 E= 7.431535D+00
MO Center= -5.8D-01, -2.1D+00, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.918122 13 O s 368 -3.881515 14 O s
313 -2.656855 12 N pz 311 -2.423255 12 N px
68 1.692431 3 O s 10 -1.310470 1 O s
41 -1.221718 2 N py 342 -1.179840 13 O pz
252 1.161701 10 C s 369 -1.159142 14 O px
Vector 368 Occ=0.000000D+00 E= 7.450686D+00
MO Center= -1.0D+00, 1.6D+00, -1.5D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.077439 1 O s 68 -4.035373 3 O s
99 -3.508600 4 C py 41 3.442021 2 N py
281 -3.271979 11 C s 97 2.732647 4 C s
42 2.616401 2 N pz 283 -2.456474 11 C py
13 1.781578 1 O pz 155 1.755669 6 C s
Vector 369 Occ=0.000000D+00 E= 8.567083D+00
MO Center= -3.8D-01, 1.3D-01, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.403207 11 C s 97 3.376019 4 C s
281 3.390385 11 C s 93 3.335554 4 C s
248 2.834297 10 C s 43 -2.490858 2 N s
252 2.442759 10 C s 289 -2.302647 11 C dxx
294 -2.305174 11 C dzz 292 -2.228218 11 C dyy
Vector 370 Occ=0.000000D+00 E= 8.647420D+00
MO Center= 7.5D-01, 1.1D+00, 9.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.825410 5 C s 151 4.435964 6 C s
155 4.038511 6 C s 126 3.517791 5 C s
159 -2.463834 6 C s 101 2.444527 4 C s
137 -2.142092 5 C dyy 139 -2.135913 5 C dzz
168 -2.142693 6 C dzz 134 -2.124719 5 C dxx
Vector 371 Occ=0.000000D+00 E= 8.798938D+00
MO Center= -2.6D-02, 1.5D-01, 2.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.721653 4 C s 252 -5.659980 10 C s
248 -4.260616 10 C s 93 4.105929 4 C s
314 3.161745 12 N s 43 -2.417048 2 N s
260 2.179044 10 C dxx 265 2.180174 10 C dzz
263 2.168161 10 C dyy 105 -2.135118 4 C dxx
Vector 372 Occ=0.000000D+00 E= 8.850060D+00
MO Center= 1.4D+00, -3.1D-01, 8.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.597871 8 C s 190 5.709651 8 C s
198 -3.219681 8 C s 202 -2.942722 8 C dxx
205 -2.923069 8 C dyy 207 -2.912437 8 C dzz
159 -2.652025 6 C s 208 -2.638042 8 C dxx
211 -2.530864 8 C dyy 213 -2.533182 8 C dzz
Vector 373 Occ=0.000000D+00 E= 8.948735D+00
MO Center= 7.8D-01, 8.7D-01, 8.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.166128 6 C s 126 -6.411341 5 C s
159 -4.730023 6 C s 194 -3.635543 8 C s
151 3.538303 6 C s 122 -3.280835 5 C s
256 2.407981 10 C s 281 2.372568 11 C s
101 2.221094 4 C s 169 -2.178912 6 C dxx
Vector 374 Occ=0.000000D+00 E= 9.015907D+00
MO Center= -2.1D-01, 2.4D-01, -7.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.426174 11 C s 97 -8.347162 4 C s
252 -6.962643 10 C s 126 4.368885 5 C s
277 3.457503 11 C s 155 -3.348555 6 C s
43 2.883702 2 N s 93 -2.839518 4 C s
194 2.771193 8 C s 248 -2.768056 10 C s
Vector 375 Occ=0.000000D+00 E= 1.270634D+01
MO Center= -7.6D-01, 9.4D-01, -8.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.114217 2 N s 35 5.888174 2 N s
306 -3.549715 12 N s 310 -3.561788 12 N s
47 -2.785623 2 N dxx 50 -2.764562 2 N dyy
52 -2.775477 2 N dzz 198 2.283816 8 C s
53 -2.270102 2 N dxx 56 -2.267306 2 N dyy
Vector 376 Occ=0.000000D+00 E= 1.271729D+01
MO Center= -5.0D-01, -1.2D+00, -2.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.261129 12 N s 306 5.838586 12 N s
39 4.056400 2 N s 35 3.456498 2 N s
318 -2.771595 12 N dxx 321 -2.782647 12 N dyy
323 -2.772807 12 N dzz 256 2.521125 10 C s
324 -2.305643 12 N dxx 327 -2.302865 12 N dyy
Vector 377 Occ=0.000000D+00 E= 1.779263D+01
MO Center= 1.6D-01, -1.1D+00, 1.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.771199 12 N s 223 -4.418487 9 O s
219 -4.180839 9 O s 364 3.968683 14 O s
43 -3.742667 2 N s 368 3.540450 14 O s
339 3.284144 13 O s 335 3.264673 13 O s
6 -2.816900 1 O s 343 -2.802061 13 O s
Vector 378 Occ=0.000000D+00 E= 1.781331D+01
MO Center= 6.1D-01, -1.8D+00, 6.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.037081 12 N s 223 5.175272 9 O s
219 4.832887 9 O s 364 3.916806 14 O s
335 3.763429 13 O s 368 3.761326 14 O s
339 3.441467 13 O s 372 -3.181865 14 O s
43 3.163352 2 N s 343 -2.995647 13 O s
Vector 379 Occ=0.000000D+00 E= 1.783664D+01
MO Center= -1.5D-01, 1.2D+00, -9.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.163309 2 N s 101 -5.190052 4 C s
6 4.814237 1 O s 10 4.662891 1 O s
159 4.435968 6 C s 223 -4.270973 9 O s
64 4.082176 3 O s 68 3.923476 3 O s
219 -3.937753 9 O s 72 -3.867375 3 O s
Vector 380 Occ=0.000000D+00 E= 1.801299D+01
MO Center= -8.5D-01, 8.6D-01, -9.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.436348 3 O s 14 -5.326700 1 O s
68 -5.289876 3 O s 64 -4.643730 3 O s
10 4.554528 1 O s 343 4.115950 13 O s
6 4.001704 1 O s 159 -3.835597 6 C s
45 -3.788075 2 N py 372 -3.710580 14 O s
Vector 381 Occ=0.000000D+00 E= 1.803546D+01
MO Center= -6.4D-01, -1.1D+00, -5.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.815438 13 O s 372 -5.952975 14 O s
339 -5.348326 13 O s 72 -4.792107 3 O s
368 4.701408 14 O s 335 -4.559375 13 O s
14 4.235497 1 O s 364 4.064489 14 O s
198 -3.882229 8 C s 317 -3.884653 12 N pz
Vector 382 Occ=0.000000D+00 E= 3.490149D+01
MO Center= 7.1D-01, 6.6D-01, 7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.472308 4 C s 159 -4.486630 6 C s
155 4.276577 6 C s 151 3.669065 6 C s
314 -3.504951 12 N s 126 3.393518 5 C s
194 3.331147 8 C s 122 3.142792 5 C s
147 -2.704354 6 C s 43 -2.657040 2 N s
Vector 383 Occ=0.000000D+00 E= 3.563334D+01
MO Center= 3.1D-01, -3.6D-01, 1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.203315 8 C s 277 -4.875905 11 C s
281 -4.884530 11 C s 252 -3.524102 10 C s
273 3.117354 11 C s 190 3.028443 8 C s
198 -2.946809 8 C s 186 -2.762355 8 C s
211 -2.311394 8 C dyy 130 2.148479 5 C s
Vector 384 Occ=0.000000D+00 E= 3.573548D+01
MO Center= 5.2D-01, 6.5D-01, 5.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -5.767893 8 C s 126 5.380413 5 C s
198 4.609452 8 C s 122 3.947730 5 C s
281 -3.424536 11 C s 118 -3.010816 5 C s
190 -2.965999 8 C s 159 2.901831 6 C s
130 -2.844523 5 C s 252 2.745563 10 C s
Vector 385 Occ=0.000000D+00 E= 3.586338D+01
MO Center= 8.6D-01, 4.3D-01, 8.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.987685 6 C s 159 -5.370876 6 C s
126 -4.956749 5 C s 252 -4.677019 10 C s
151 3.703756 6 C s 194 -3.475585 8 C s
147 -3.352170 6 C s 248 -3.156236 10 C s
101 2.763977 4 C s 169 -2.674420 6 C dxx
Vector 386 Occ=0.000000D+00 E= 3.613196D+01
MO Center= -1.8D-01, 5.7D-01, -7.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.444067 4 C s 252 -5.125361 10 C s
93 4.822390 4 C s 89 -3.704497 4 C s
43 -3.243422 2 N s 248 -3.231109 10 C s
111 -2.568756 4 C dxx 116 -2.470855 4 C dzz
114 -2.375721 4 C dyy 244 2.353225 10 C s
Vector 387 Occ=0.000000D+00 E= 3.646737D+01
MO Center= 6.7D-03, 3.1D-01, 1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.264372 11 C s 97 -6.884229 4 C s
252 -6.526394 10 C s 126 4.480647 5 C s
248 -3.407582 10 C s 277 3.373307 11 C s
194 3.314367 8 C s 155 -3.119955 6 C s
122 3.093011 5 C s 93 -2.870030 4 C s
Vector 388 Occ=0.000000D+00 E= 5.107875D+01
MO Center= -6.8D-01, 2.4D-01, -6.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.228875 2 N s 310 -5.286251 12 N s
35 4.210252 2 N s 306 -3.569289 12 N s
31 -3.432095 2 N s 198 2.936226 8 C s
302 2.914353 12 N s 256 -2.654863 10 C s
53 -2.098973 2 N dxx 58 -2.075731 2 N dzz
Vector 389 Occ=0.000000D+00 E= 5.116570D+01
MO Center= -5.9D-01, -4.8D-01, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.451201 12 N s 39 5.737899 2 N s
306 4.149864 12 N s 35 3.497197 2 N s
302 -3.437438 12 N s 31 -2.919598 2 N s
256 2.562206 10 C s 327 -2.190430 12 N dyy
324 -2.111540 12 N dxx 329 -2.062299 12 N dzz
Vector 390 Occ=0.000000D+00 E= 6.750820D+01
MO Center= -4.4D-01, -1.5D+00, -1.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.660047 12 N s 368 4.555273 14 O s
43 -3.761129 2 N s 339 3.641024 13 O s
372 -3.629244 14 O s 364 3.392103 14 O s
343 -3.280778 13 O s 256 -2.854631 10 C s
360 -2.818524 14 O s 223 -2.795552 9 O s
Vector 391 Occ=0.000000D+00 E= 6.754014D+01
MO Center= 1.3D+00, -1.4D+00, 7.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.589514 9 O s 314 5.238101 12 N s
219 4.104977 9 O s 43 3.606142 2 N s
215 -3.518162 9 O s 198 3.480550 8 C s
343 -2.890052 13 O s 339 2.814850 13 O s
155 -2.439123 6 C s 368 2.418177 14 O s
Vector 392 Occ=0.000000D+00 E= 6.771669D+01
MO Center= -3.9D-01, 1.1D+00, -1.1D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.168626 2 N s 101 -5.668897 4 C s
10 4.942540 1 O s 159 4.779653 6 C s
14 -4.128080 1 O s 72 -3.933861 3 O s
223 -3.819956 9 O s 68 3.791113 3 O s
6 3.456927 1 O s 103 -3.294309 4 C py
Vector 393 Occ=0.000000D+00 E= 6.834802D+01
MO Center= -7.6D-01, 5.3D-01, -7.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.043593 3 O s 14 -5.438051 1 O s
68 -5.366055 3 O s 343 5.186337 13 O s
159 -4.691436 6 C s 372 -4.562893 14 O s
10 4.212952 1 O s 45 -4.083562 2 N py
339 -4.019993 13 O s 368 3.478586 14 O s
Vector 394 Occ=0.000000D+00 E= 6.846457D+01
MO Center= -6.2D-01, -7.1D-01, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.429905 13 O s 372 -6.304291 14 O s
72 -6.042425 3 O s 339 -5.402698 13 O s
14 5.177371 1 O s 368 4.503929 14 O s
68 4.438345 3 O s 198 -4.415631 8 C s
317 -4.252705 12 N pz 45 4.007601 2 N py
center of mass
--------------
x = -0.02200825 y = -0.03930930 z = -0.02869502
moments of inertia (a.u.)
------------------
3429.467118207058 288.230276777066 -633.439031736092
288.230276777066 1646.228580557046 826.453688479570
-633.439031736092 826.453688479570 3411.310111450217
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.555773 0.145688 0.145688 0.264398
1 0 1 0 1.228557 0.513937 0.513937 0.200683
1 0 0 1 0.818735 0.337863 0.337863 0.143008
2 2 0 0 -55.861499 -235.466093 -235.466093 415.070686
2 1 1 0 2.785904 70.303289 70.303289 -137.820673
2 1 0 1 -3.066979 -163.791479 -163.791479 324.515979
2 0 2 0 -63.193884 -689.378483 -689.378483 1315.563082
2 0 1 1 8.026504 205.962159 205.962159 -403.897814
2 0 0 2 -56.454601 -240.531001 -240.531001 424.607401
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.659094 2.999906 -4.420662 0.000082 0.000150 -0.000078
2 N -1.723793 4.004976 -2.587787 -0.000127 -0.000164 0.000272
3 O -1.374630 6.253009 -2.289453 -0.000133 0.000084 -0.000111
4 C -0.965070 2.349877 -0.528685 0.000700 -0.000023 0.000272
5 C 0.686344 3.283342 1.471716 -0.000007 -0.000310 -0.000383
6 C 2.471033 1.715924 2.355258 -0.000547 -0.000098 -0.000156
7 H 3.948173 2.359417 3.613625 0.000142 0.000027 0.000003
8 C 2.730297 -0.965560 1.512078 -0.000156 0.000151 0.000069
9 O 4.477004 -2.278866 2.078860 0.000163 -0.000094 0.000068
10 C 0.348480 -1.963830 0.167972 -0.000060 0.000217 -0.000078
11 C -1.056982 -0.135097 -0.707518 -0.000077 -0.000025 0.000075
12 N -0.650902 -4.448715 0.877732 0.000026 0.000295 -0.000200
13 O 0.315106 -5.505063 2.656712 -0.000120 -0.000191 -0.000029
14 O -2.379423 -5.223245 -0.409248 0.000133 -0.000095 0.000249
15 H 0.622772 5.273572 1.945161 -0.000019 0.000078 0.000026
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 74.11 |
----------------------------------------
| WALL | 0.04 | 74.18 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -714.57267389 -7.0D-06 0.00048 0.00010 0.00156 0.00444 2389.3
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.21185 -0.00004
2 Stretch 2 3 1.21418 0.00005
3 Stretch 2 4 1.45451 0.00003
4 Stretch 4 5 1.45885 -0.00048
5 Stretch 4 11 1.31929 -0.00008
6 Stretch 5 6 1.34108 -0.00025
7 Stretch 5 15 1.08310 0.00008
8 Stretch 6 7 1.08184 0.00011
9 Stretch 6 8 1.49379 -0.00020
10 Stretch 8 9 1.19470 0.00020
11 Stretch 8 10 1.54064 -0.00015
12 Stretch 10 11 1.30548 -0.00020
13 Stretch 10 12 1.46623 -0.00002
14 Stretch 12 13 1.20831 0.00002
15 Stretch 12 14 1.21180 -0.00021
16 Bend 1 2 3 126.59959 -0.00013
17 Bend 1 2 4 116.61828 0.00006
18 Bend 2 4 5 120.33477 -0.00003
19 Bend 2 4 11 122.43084 -0.00000
20 Bend 3 2 4 116.77951 0.00007
21 Bend 4 5 6 117.73628 0.00005
22 Bend 4 5 15 118.58680 -0.00003
23 Bend 4 11 10 133.82080 -0.00004
24 Bend 5 4 11 114.30732 0.00006
25 Bend 5 6 7 121.92052 -0.00002
26 Bend 5 6 8 123.23360 0.00007
27 Bend 6 5 15 122.86312 -0.00002
28 Bend 6 8 9 123.27446 0.00003
29 Bend 6 8 10 112.85956 -0.00009
30 Bend 7 6 8 114.61328 -0.00005
31 Bend 8 10 11 112.07022 -0.00004
32 Bend 8 10 12 118.96812 -0.00000
33 Bend 9 8 10 123.32538 0.00006
34 Bend 10 12 13 117.50803 0.00010
35 Bend 10 12 14 115.57033 0.00008
36 Bend 11 10 12 123.38174 0.00004
37 Bend 13 12 14 126.92162 -0.00018
38 Torsion 1 2 4 5 165.70700 -0.00001
39 Torsion 1 2 4 11 6.17730 -0.00009
40 Torsion 2 4 5 6 -140.91258 -0.00007
41 Torsion 2 4 5 15 29.05860 -0.00005
42 Torsion 2 4 11 10 144.88681 0.00005
43 Torsion 3 2 4 5 -14.84338 -0.00000
44 Torsion 3 2 4 11 -174.37308 -0.00009
45 Torsion 4 5 6 7 170.04715 -0.00002
46 Torsion 4 5 6 8 -4.11071 0.00002
47 Torsion 4 11 10 8 -5.80539 0.00000
48 Torsion 4 11 10 12 147.45162 -0.00002
49 Torsion 5 4 11 10 -15.77144 -0.00001
50 Torsion 5 6 8 9 171.40696 -0.00003
51 Torsion 5 6 8 10 -16.78410 -0.00001
52 Torsion 6 5 4 11 20.18897 0.00000
53 Torsion 6 8 10 11 21.14510 -0.00004
54 Torsion 6 8 10 12 -133.42005 -0.00003
55 Torsion 7 6 5 15 0.53619 -0.00004
56 Torsion 7 6 8 9 -3.13998 0.00000
57 Torsion 7 6 8 10 168.66896 0.00002
58 Torsion 8 6 5 15 -173.62167 -0.00000
59 Torsion 8 10 12 13 6.58273 -0.00003
60 Torsion 8 10 12 14 -173.36311 -0.00003
61 Torsion 9 8 10 11 -167.05077 -0.00003
62 Torsion 9 8 10 12 38.38408 -0.00001
63 Torsion 11 4 5 15 -169.83985 0.00002
64 Torsion 11 10 12 13 -144.95045 0.00001
65 Torsion 11 10 12 14 35.10371 0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 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 : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37874E-06
Largest S eigenvalue : 5.45534E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.38D-06 1.64D-06 5.46D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Time after variat. SCF: 2394.2
Time prior to 1st pass: 2394.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250246
Stack Space remaining (MW): 62.26 62256748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -714.5726730154 -1.46D+03 3.62D-05 2.00D-05 2424.5
d= 0,ls=0.0,diis 2 -714.5726759713 -2.96D-06 4.74D-06 1.09D-06 2456.0
d= 0,ls=0.0,diis 3 -714.5726756575 3.14D-07 3.65D-06 3.59D-06 2487.5
Total DFT energy = -714.572675657455
One electron energy = -2462.032966712586
Coulomb energy = 1086.654455465099
Exchange-Corr. energy = -89.071225892139
Nuclear repulsion energy = 749.877061482171
Numeric. integr. density = 92.000004193356
Total iterative time = 93.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.928424D+01
MO Center= -7.3D-01, 3.3D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552764 3 O s 60 0.464464 3 O s
72 -0.049762 3 O s 68 0.037803 3 O s
43 0.036591 2 N s 101 -0.034434 4 C s
159 0.030743 6 C s
Vector 2 Occ=2.000000D+00 E=-1.928248D+01
MO Center= -1.4D+00, 1.6D+00, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552756 1 O s 2 0.464503 1 O s
14 -0.041649 1 O s 10 0.036448 1 O s
43 0.032348 2 N s
Vector 3 Occ=2.000000D+00 E=-1.927782D+01
MO Center= 2.0D-01, -2.9D+00, 1.4D+00, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.548840 13 O s 331 0.461185 13 O s
214 -0.065721 9 O s 215 -0.055211 9 O s
343 -0.047611 13 O s 339 0.037328 13 O s
314 0.035618 12 N s
Vector 4 Occ=2.000000D+00 E=-1.927781D+01
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.548826 9 O s 215 0.461255 9 O s
330 0.065715 13 O s 331 0.055248 13 O s
223 0.037395 9 O s
Vector 5 Occ=2.000000D+00 E=-1.927542D+01
MO Center= -1.3D+00, -2.8D+00, -2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552756 14 O s 360 0.464513 14 O s
372 -0.041710 14 O s 368 0.035708 14 O s
314 0.026696 12 N s
Vector 6 Occ=2.000000D+00 E=-1.467101D+01
MO Center= -9.1D-01, 2.1D+00, -1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559289 2 N s 31 0.459265 2 N s
39 0.043266 2 N s
Vector 7 Occ=2.000000D+00 E=-1.466710D+01
MO Center= -3.4D-01, -2.4D+00, 4.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.559293 12 N s 302 0.459266 12 N s
310 0.042848 12 N s
Vector 8 Occ=2.000000D+00 E=-1.039441D+01
MO Center= 1.4D+00, -5.1D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565138 8 C s 186 0.455170 8 C s
194 0.055003 8 C s 190 0.025058 8 C s
Vector 9 Occ=2.000000D+00 E=-1.035904D+01
MO Center= -5.1D-01, 1.2D+00, -2.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564814 4 C s 89 0.454444 4 C s
97 0.063207 4 C s 93 0.031143 4 C s
Vector 10 Occ=2.000000D+00 E=-1.035369D+01
MO Center= 1.8D-01, -1.0D+00, 8.8D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.564226 10 C s 244 0.454080 10 C s
252 0.053874 10 C s 272 0.031702 11 C s
248 0.030866 10 C s 273 0.025603 11 C s
Vector 11 Occ=2.000000D+00 E=-1.034336D+01
MO Center= -5.6D-01, -7.3D-02, -3.7D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.563801 11 C s 273 0.453850 11 C s
281 0.053413 11 C s 277 0.035650 11 C s
243 -0.031972 10 C s 159 -0.029406 6 C s
244 -0.025700 10 C s
Vector 12 Occ=2.000000D+00 E=-1.032205D+01
MO Center= 3.6D-01, 1.7D+00, 7.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564812 5 C s 118 0.454720 5 C s
126 0.046064 5 C s 122 0.031019 5 C s
198 0.026067 8 C s
Vector 13 Occ=2.000000D+00 E=-1.030767D+01
MO Center= 1.3D+00, 9.1D-01, 1.2D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564798 6 C s 147 0.454771 6 C s
155 0.048784 6 C s 159 -0.036815 6 C s
101 0.028898 4 C s 151 0.028442 6 C s
Vector 14 Occ=2.000000D+00 E=-1.317195D+00
MO Center= -9.8D-01, 2.3D+00, -1.6D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.400456 2 N s 6 0.262796 1 O s
64 0.263865 3 O s 10 0.145653 1 O s
68 0.145318 3 O s 31 -0.140816 2 N s
39 0.123845 2 N s 30 -0.093412 2 N s
2 -0.090172 1 O s 60 -0.090500 3 O s
Vector 15 Occ=2.000000D+00 E=-1.312390D+00
MO Center= -4.3D-01, -2.6D+00, 5.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.402158 12 N s 335 0.268158 13 O s
364 0.259884 14 O s 339 0.144279 13 O s
368 0.141680 14 O s 302 -0.140951 12 N s
310 0.122760 12 N s 301 -0.093507 12 N s
331 -0.091751 13 O s 360 -0.089026 14 O s
Vector 16 Occ=2.000000D+00 E=-1.156586D+00
MO Center= 2.0D+00, -1.0D+00, 9.8D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.472508 9 O s 223 0.298680 9 O s
190 0.222220 8 C s 215 -0.160782 9 O s
214 -0.104332 9 O s 186 -0.097463 8 C s
220 -0.089210 9 O px 194 0.088252 8 C s
191 0.077441 8 C px 364 -0.069348 14 O s
Vector 17 Occ=2.000000D+00 E=-1.139677D+00
MO Center= -1.0D+00, 2.3D+00, -1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.354148 1 O s 64 -0.354946 3 O s
68 -0.242069 3 O s 10 0.239756 1 O s
37 -0.172880 2 N py 2 -0.120142 1 O s
60 0.120519 3 O s 33 -0.118974 2 N py
38 -0.113158 2 N pz 66 0.086935 3 O py
Vector 18 Occ=2.000000D+00 E=-1.134219D+00
MO Center= -4.0D-01, -2.6D+00, 5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.351721 13 O s 364 -0.350739 14 O s
339 0.230321 13 O s 368 -0.227504 14 O s
309 0.162581 12 N pz 307 0.141275 12 N px
331 -0.118965 13 O s 360 0.118599 14 O s
305 0.112183 12 N pz 303 0.097512 12 N px
Vector 19 Occ=2.000000D+00 E=-9.835760D-01
MO Center= -3.4D-02, 4.7D-01, 3.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.276474 4 C s 277 0.263498 11 C s
248 0.206730 10 C s 122 0.190839 5 C s
151 0.125642 6 C s 89 -0.100077 4 C s
273 -0.096602 11 C s 190 0.090144 8 C s
223 -0.086038 9 O s 219 -0.082473 9 O s
Vector 20 Occ=2.000000D+00 E=-9.002112D-01
MO Center= -1.5D-01, -2.8D-01, 2.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.320169 10 C s 93 -0.208777 4 C s
122 -0.152985 5 C s 308 0.133538 12 N py
364 -0.117789 14 O s 244 -0.114903 10 C s
306 0.114031 12 N s 314 -0.114042 12 N s
335 -0.106742 13 O s 198 0.094232 8 C s
Vector 21 Occ=2.000000D+00 E=-8.631145D-01
MO Center= 4.0D-01, 1.1D+00, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.319168 6 C s 122 0.218985 5 C s
93 -0.166050 4 C s 277 -0.135833 11 C s
35 -0.126041 2 N s 190 0.119927 8 C s
147 -0.117189 6 C s 6 0.115255 1 O s
155 0.111356 6 C s 43 0.105592 2 N s
Vector 22 Occ=2.000000D+00 E=-7.883126D-01
MO Center= -2.9D-01, -3.3D-01, -3.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.256919 11 C s 306 -0.215399 12 N s
250 0.153944 10 C py 335 0.151992 13 O s
35 -0.150189 2 N s 308 -0.142653 12 N py
364 0.137161 14 O s 95 -0.134261 4 C py
339 0.132804 13 O s 314 0.129722 12 N s
Vector 23 Occ=2.000000D+00 E=-7.437989D-01
MO Center= 3.8D-01, 6.9D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.263467 8 C s 122 -0.229060 5 C s
35 0.192866 2 N s 219 -0.147127 9 O s
151 0.137007 6 C s 6 -0.133749 1 O s
223 -0.126210 9 O s 10 -0.114735 1 O s
64 -0.112633 3 O s 126 -0.112946 5 C s
Vector 24 Occ=2.000000D+00 E=-6.738386D-01
MO Center= 2.2D-01, 4.7D-02, 3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.194943 12 N s 151 0.176931 6 C s
248 -0.177714 10 C s 122 -0.171296 5 C s
364 -0.143841 14 O s 256 0.141953 10 C s
368 -0.136834 14 O s 95 -0.134788 4 C py
277 0.132186 11 C s 335 -0.123664 13 O s
Vector 25 Occ=2.000000D+00 E=-6.602682D-01
MO Center= 3.1D-01, 9.4D-02, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.238449 8 C s 277 -0.165620 11 C s
93 0.162503 4 C s 35 -0.154723 2 N s
249 0.145825 10 C px 279 0.135736 11 C py
223 -0.127766 9 O s 219 -0.124497 9 O s
151 -0.121111 6 C s 6 0.119382 1 O s
Vector 26 Occ=2.000000D+00 E=-6.255834D-01
MO Center= -7.1D-01, 1.2D+00, -9.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.217505 3 O s 64 0.201637 3 O s
6 0.192320 1 O s 10 0.188974 1 O s
35 -0.186323 2 N s 38 0.146464 2 N pz
66 0.136581 3 O py 8 -0.131772 1 O py
339 0.127622 13 O s 335 0.126223 13 O s
Vector 27 Occ=2.000000D+00 E=-6.122844D-01
MO Center= -5.3D-01, -1.2D+00, -4.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.202081 14 O s 364 0.196038 14 O s
339 0.147625 13 O s 306 -0.144871 12 N s
367 -0.141273 14 O pz 335 0.138695 13 O s
307 0.130681 12 N px 308 0.130985 12 N py
336 0.128084 13 O px 256 -0.121260 10 C s
Vector 28 Occ=2.000000D+00 E=-6.045691D-01
MO Center= -7.9D-01, 1.5D+00, -1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.274824 2 N px 32 0.173841 2 N px
40 0.168995 2 N px 7 0.151104 1 O px
65 0.149234 3 O px 198 0.144444 8 C s
38 -0.125945 2 N pz 287 0.113462 11 C py
11 0.108312 1 O px 69 0.107747 3 O px
Vector 29 Occ=2.000000D+00 E=-5.991911D-01
MO Center= -3.1D-01, -1.1D+00, 1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.390312 6 C s 101 -0.262045 4 C s
308 -0.193773 12 N py 252 0.164742 10 C s
256 -0.164547 10 C s 103 -0.143646 4 C py
307 0.136145 12 N px 309 -0.135674 12 N pz
338 -0.128590 13 O pz 36 -0.122907 2 N px
Vector 30 Occ=2.000000D+00 E=-5.839670D-01
MO Center= -2.2D-01, 1.9D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.214984 8 C s 309 -0.167469 12 N pz
68 -0.164428 3 O s 10 0.150172 1 O s
37 0.142628 2 N py 64 -0.139862 3 O s
66 -0.136262 3 O py 130 -0.134222 5 C s
6 0.129713 1 O s 339 0.128348 13 O s
Vector 31 Occ=2.000000D+00 E=-5.670641D-01
MO Center= -5.8D-01, -6.6D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.274767 6 C s 339 0.195486 13 O s
101 -0.189425 4 C s 368 -0.185963 14 O s
10 -0.166257 1 O s 335 0.166883 13 O s
364 -0.156638 14 O s 309 -0.149475 12 N pz
68 0.145562 3 O s 66 0.135648 3 O py
Vector 32 Occ=2.000000D+00 E=-5.534858D-01
MO Center= 3.6D-01, -1.1D-01, 3.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.138289 9 O py 124 0.128314 5 C py
307 0.124848 12 N px 159 -0.119957 6 C s
368 0.118710 14 O s 256 0.116423 10 C s
10 -0.107288 1 O s 152 0.107508 6 C px
123 -0.106710 5 C px 219 -0.104729 9 O s
Vector 33 Occ=2.000000D+00 E=-5.492648D-01
MO Center= 8.8D-01, 1.5D-01, 5.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.180385 9 O px 219 0.177801 9 O s
223 0.175910 9 O s 192 0.136536 8 C py
216 0.126471 9 O px 224 0.123294 9 O px
124 -0.121182 5 C py 101 -0.105101 4 C s
190 -0.102607 8 C s 389 -0.101699 15 H s
Vector 34 Occ=2.000000D+00 E=-5.098863D-01
MO Center= 1.4D+00, -1.5D-01, 9.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.190035 8 C px 223 -0.169174 9 O s
221 0.166238 9 O py 222 -0.154830 9 O pz
124 -0.128465 5 C py 187 0.124906 8 C px
154 -0.119948 6 C pz 219 -0.120505 9 O s
217 0.115107 9 O py 226 -0.114839 9 O pz
Vector 35 Occ=2.000000D+00 E=-4.906816D-01
MO Center= 1.5D+00, -3.8D-01, 7.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.205229 8 C pz 220 -0.190808 9 O px
222 0.173602 9 O pz 226 0.147237 9 O pz
152 -0.140259 6 C px 224 -0.136284 9 O px
189 0.131808 8 C pz 216 -0.130113 9 O px
197 0.122774 8 C pz 218 0.113808 9 O pz
Vector 36 Occ=2.000000D+00 E=-4.773325D-01
MO Center= 9.3D-01, 1.1D+00, 9.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.165920 7 H s 192 -0.144671 8 C py
389 -0.133698 15 H s 175 0.126461 7 H s
124 -0.125041 5 C py 154 0.119133 6 C pz
256 -0.118283 10 C s 93 0.113375 4 C s
220 -0.110405 9 O px 388 -0.106990 15 H s
Vector 37 Occ=2.000000D+00 E=-4.292660D-01
MO Center= 3.1D-01, 2.6D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.331586 8 C s 130 -0.216291 5 C s
101 0.189577 4 C s 222 0.185582 9 O pz
159 -0.168388 6 C s 94 0.166501 4 C px
226 0.156049 9 O pz 98 0.154375 4 C px
280 -0.139414 11 C pz 102 0.138343 4 C px
Vector 38 Occ=2.000000D+00 E=-3.769887D-01
MO Center= -4.9D-01, 1.3D+00, -6.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.236914 3 O pz 71 0.217901 3 O pz
63 0.161562 3 O pz 9 0.143011 1 O pz
65 0.141350 3 O px 69 0.128872 3 O px
97 -0.125276 4 C s 336 0.116711 13 O px
280 0.114586 11 C pz 159 0.112663 6 C s
Vector 39 Occ=2.000000D+00 E=-3.736077D-01
MO Center= 1.0D-01, -1.5D+00, 3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.244860 14 O py 370 0.219945 14 O py
252 -0.213231 10 C s 256 -0.213712 10 C s
159 0.180238 6 C s 221 -0.175453 9 O py
362 0.168065 14 O py 225 -0.153781 9 O py
257 -0.151003 10 C px 281 0.147640 11 C s
Vector 40 Occ=2.000000D+00 E=-3.713581D-01
MO Center= -7.3D-01, 1.7D+00, -1.2D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.254547 1 O px 11 0.223077 1 O px
65 -0.222903 3 O px 69 -0.199033 3 O px
67 0.179357 3 O pz 3 0.171427 1 O px
71 0.160291 3 O pz 61 -0.149183 3 O px
63 0.121043 3 O pz 126 -0.096686 5 C s
Vector 41 Occ=2.000000D+00 E=-3.645367D-01
MO Center= -4.7D-01, -5.0D-01, -1.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.161140 13 O px 367 0.159297 14 O pz
281 0.148667 11 C s 371 0.140962 14 O pz
340 0.138607 13 O px 9 -0.128933 1 O pz
8 0.128244 1 O py 159 0.124984 6 C s
13 -0.119844 1 O pz 365 -0.119788 14 O px
Vector 42 Occ=2.000000D+00 E=-3.618440D-01
MO Center= -7.2D-01, -6.9D-01, -4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.315618 8 C s 8 0.204647 1 O py
130 -0.204623 5 C s 337 0.204593 13 O py
12 0.188037 1 O py 341 0.184563 13 O py
365 0.175778 14 O px 369 0.149685 14 O px
9 -0.147361 1 O pz 4 0.138980 1 O py
Vector 43 Occ=2.000000D+00 E=-3.529161D-01
MO Center= -5.1D-01, 3.5D-01, -4.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.240805 3 O pz 71 0.220708 3 O pz
8 0.214382 1 O py 336 -0.198322 13 O px
12 0.185855 1 O py 340 -0.172638 13 O px
63 0.163523 3 O pz 4 0.146427 1 O py
337 -0.138804 13 O py 332 -0.134708 13 O px
Vector 44 Occ=2.000000D+00 E=-3.490853D-01
MO Center= 4.0D-01, -2.2D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.187514 9 O py 225 0.165720 9 O py
125 0.139070 5 C pz 8 0.131055 1 O py
154 0.130327 6 C pz 217 0.126388 9 O py
336 0.121045 13 O px 366 0.121431 14 O py
12 0.119415 1 O py 278 0.119480 11 C px
Vector 45 Occ=2.000000D+00 E=-3.407206D-01
MO Center= -4.2D-01, -1.6D+00, 1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.245120 14 O py 370 0.230761 14 O py
367 -0.194743 14 O pz 371 -0.170375 14 O pz
362 0.165262 14 O py 256 -0.161792 10 C s
257 -0.158935 10 C px 341 -0.132933 13 O py
363 -0.132680 14 O pz 337 -0.127560 13 O py
Vector 46 Occ=2.000000D+00 E=-3.109730D-01
MO Center= 4.6D-01, -6.5D-02, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.189246 9 O pz 226 0.168357 9 O pz
94 -0.154514 4 C px 278 -0.149712 11 C px
249 0.134640 10 C px 218 0.127858 9 O pz
98 -0.124439 4 C px 282 -0.119273 11 C px
96 0.116851 4 C pz 100 0.111613 4 C pz
Vector 47 Occ=0.000000D+00 E=-1.931024D-01
MO Center= 7.9D-02, 2.7D-02, 1.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.264700 6 C s 314 -0.236439 12 N s
101 -0.197508 4 C s 278 -0.197054 11 C px
281 0.192051 11 C s 282 -0.189377 11 C px
198 -0.161933 8 C s 280 -0.150444 11 C pz
284 -0.137082 11 C pz 104 -0.135403 4 C pz
Vector 48 Occ=0.000000D+00 E=-1.176386D-01
MO Center= -6.3D-01, 5.7D-01, -7.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.364875 6 C s 40 -0.266684 2 N px
256 -0.244845 10 C s 257 -0.245873 10 C px
36 -0.243032 2 N px 69 0.198505 3 O px
11 0.197428 1 O px 284 -0.191913 11 C pz
198 0.190626 8 C s 65 0.177971 3 O px
Vector 49 Occ=0.000000D+00 E=-1.126416D-01
MO Center= 1.9D-01, -5.4D-01, 3.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.500369 8 C s 256 -0.388421 10 C s
159 0.350034 6 C s 130 -0.304044 5 C s
257 -0.225943 10 C px 131 -0.203582 5 C px
259 -0.200326 10 C pz 197 -0.196169 8 C pz
252 -0.189560 10 C s 129 0.173589 5 C pz
Vector 50 Occ=0.000000D+00 E=-4.512072D-02
MO Center= 7.3D-02, -5.2D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.291631 5 C px 255 -0.278661 10 C pz
259 -0.275850 10 C pz 43 0.243561 2 N s
133 -0.225874 5 C pz 162 0.225089 6 C pz
104 0.221892 4 C pz 127 0.221082 5 C px
311 -0.215734 12 N px 158 0.211918 6 C pz
Vector 51 Occ=0.000000D+00 E=-3.542148D-02
MO Center= 4.0D-01, 6.2D-01, 2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.382041 8 C s 101 1.039407 4 C s
159 -0.956400 6 C s 130 -0.895741 5 C s
102 0.715349 4 C px 259 -0.689924 10 C pz
256 -0.647801 10 C s 314 0.622187 12 N s
257 -0.468222 10 C px 178 0.458707 7 H s
Vector 52 Occ=0.000000D+00 E=-1.052962D-02
MO Center= 1.1D+00, 2.3D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.359975 15 H s 178 1.973579 7 H s
132 -1.758891 5 C py 43 -1.428890 2 N s
160 -1.051944 6 C px 104 -1.002679 4 C pz
103 0.952523 4 C py 162 -0.945502 6 C pz
102 -0.810778 4 C px 130 -0.664558 5 C s
Vector 53 Occ=0.000000D+00 E= 1.508425D-02
MO Center= 5.9D-01, 7.9D-01, 5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.634495 2 N s 101 -2.528346 4 C s
103 -2.527945 4 C py 178 2.165149 7 H s
314 2.120548 12 N s 130 -1.881115 5 C s
104 1.350243 4 C pz 285 -1.253820 11 C s
72 -1.170326 3 O s 257 1.110527 10 C px
Vector 54 Occ=0.000000D+00 E= 1.714375D-02
MO Center= 9.3D-01, 8.6D-01, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.444015 6 C s 101 -3.767938 4 C s
391 -3.050039 15 H s 178 2.861164 7 H s
132 2.823888 5 C py 103 -2.732206 4 C py
314 -2.148530 12 N s 160 -2.062273 6 C px
162 -1.922318 6 C pz 258 -1.798240 10 C py
Vector 55 Occ=0.000000D+00 E= 2.649889D-02
MO Center= 6.2D-01, 1.1D+00, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -3.501475 15 H s 178 3.398971 7 H s
159 2.913587 6 C s 132 2.615728 5 C py
256 -2.521173 10 C s 198 2.382325 8 C s
257 -2.333304 10 C px 160 -2.168061 6 C px
43 -1.608533 2 N s 161 -1.491147 6 C py
Vector 56 Occ=0.000000D+00 E= 3.842171D-02
MO Center= 3.5D-01, 8.5D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.509963 5 C pz 161 -1.334144 6 C py
199 -1.283101 8 C px 101 1.232574 4 C s
256 -1.201411 10 C s 198 1.158303 8 C s
257 -1.113910 10 C px 14 0.926349 1 O s
72 0.805073 3 O s 372 -0.783588 14 O s
Vector 57 Occ=0.000000D+00 E= 5.402685D-02
MO Center= 3.7D-02, -2.4D-01, 2.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.103482 8 C s 130 -9.021572 5 C s
258 -4.748271 10 C py 256 -3.494855 10 C s
103 -3.449962 4 C py 104 3.342659 4 C pz
287 3.329668 11 C py 43 3.239145 2 N s
161 2.991795 6 C py 102 2.746054 4 C px
Vector 58 Occ=0.000000D+00 E= 5.515012D-02
MO Center= -6.2D-01, 2.4D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.230341 6 C s 178 -2.393105 7 H s
43 -2.125136 2 N s 101 -2.031214 4 C s
14 1.993654 1 O s 391 1.957344 15 H s
161 1.685373 6 C py 131 -1.574072 5 C px
314 -1.572910 12 N s 199 1.562349 8 C px
Vector 59 Occ=0.000000D+00 E= 6.513013D-02
MO Center= 1.5D+00, 3.4D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.670796 4 C s 159 -10.217488 6 C s
198 7.714621 8 C s 133 4.086702 5 C pz
104 3.906554 4 C pz 131 3.901440 5 C px
199 -3.653080 8 C px 102 3.532607 4 C px
314 -3.195996 12 N s 130 -3.119421 5 C s
Vector 60 Occ=0.000000D+00 E= 7.126834D-02
MO Center= 3.6D-01, 4.2D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.377984 8 C s 256 -7.279391 10 C s
130 -6.873066 5 C s 259 -4.983183 10 C pz
257 -4.395847 10 C px 287 3.788862 11 C py
101 3.415259 4 C s 199 -2.765887 8 C px
285 -2.577840 11 C s 102 2.466358 4 C px
Vector 61 Occ=0.000000D+00 E= 7.931607D-02
MO Center= 4.5D-01, 6.4D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.725085 6 C s 43 -3.338897 2 N s
256 -2.781550 10 C s 161 -2.311799 6 C py
201 -2.308124 8 C pz 102 -2.167730 4 C px
200 -2.121851 8 C py 257 -2.069119 10 C px
72 1.849672 3 O s 14 1.811550 1 O s
Vector 62 Occ=0.000000D+00 E= 9.884775D-02
MO Center= 2.1D-01, 1.1D+00, 5.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.272313 6 C s 132 6.397611 5 C py
391 -5.975283 15 H s 257 -4.554454 10 C px
314 -4.391316 12 N s 287 3.696463 11 C py
201 -3.203987 8 C pz 160 3.007034 6 C px
286 2.933777 11 C px 199 -2.911604 8 C px
Vector 63 Occ=0.000000D+00 E= 1.002355D-01
MO Center= 9.7D-01, 1.0D+00, 6.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.363031 6 C s 256 -8.121380 10 C s
200 -6.319478 8 C py 257 -5.991952 10 C px
178 5.287113 7 H s 259 -4.240532 10 C pz
104 -4.176387 4 C pz 43 -3.991997 2 N s
162 -3.844099 6 C pz 287 3.632790 11 C py
Vector 64 Occ=0.000000D+00 E= 1.030399D-01
MO Center= 9.8D-01, 6.5D-01, 7.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.675909 4 C s 198 3.299388 8 C s
178 -3.177887 7 H s 133 3.036882 5 C pz
131 2.869684 5 C px 200 -2.815787 8 C py
391 -2.294395 15 H s 287 2.083589 11 C py
227 -1.905757 9 O s 259 1.581595 10 C pz
Vector 65 Occ=0.000000D+00 E= 1.126080D-01
MO Center= -8.8D-02, -4.1D-01, 9.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.474411 6 C s 101 -8.231020 4 C s
198 -6.864265 8 C s 103 -5.041303 4 C py
43 4.432124 2 N s 102 -3.838474 4 C px
130 3.752721 5 C s 200 -3.540371 8 C py
372 3.218347 14 O s 133 -3.129725 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.191753D-01
MO Center= 5.7D-01, 6.0D-01, 7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -11.418716 10 C s 198 11.174212 8 C s
259 -8.667074 10 C pz 314 7.632476 12 N s
257 -7.006079 10 C px 133 5.688651 5 C pz
101 5.336058 4 C s 200 -5.257843 8 C py
287 5.217760 11 C py 162 -5.095971 6 C pz
Vector 67 Occ=0.000000D+00 E= 1.222425D-01
MO Center= 3.3D-01, 3.8D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -3.889744 10 C px 178 3.603460 7 H s
256 -3.572391 10 C s 259 -3.286722 10 C pz
132 3.262069 5 C py 161 -2.986527 6 C py
200 -2.935991 8 C py 314 2.843530 12 N s
288 2.764505 11 C pz 343 -2.569463 13 O s
Vector 68 Occ=0.000000D+00 E= 1.248032D-01
MO Center= 5.0D-02, 3.9D-01, 1.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.490407 4 C s 198 8.433452 8 C s
256 -7.453386 10 C s 259 -6.877067 10 C pz
102 5.192138 4 C px 103 5.159392 4 C py
131 5.033679 5 C px 159 -4.427737 6 C s
200 -4.342229 8 C py 286 -4.075929 11 C px
Vector 69 Occ=0.000000D+00 E= 1.302028D-01
MO Center= 4.0D-01, 4.0D-01, 6.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -18.230693 8 C s 159 17.209127 6 C s
101 -14.845567 4 C s 130 12.936030 5 C s
103 -8.753789 4 C py 43 8.561523 2 N s
314 -7.224178 12 N s 258 -5.257238 10 C py
133 -4.648059 5 C pz 131 -4.278826 5 C px
Vector 70 Occ=0.000000D+00 E= 1.333930D-01
MO Center= 8.5D-01, 1.7D+00, 1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.384501 6 C s 132 11.917319 5 C py
101 -9.887328 4 C s 391 -9.272882 15 H s
160 -8.795669 6 C px 178 8.120279 7 H s
198 5.969374 8 C s 102 -5.578468 4 C px
256 -5.603683 10 C s 257 -5.283504 10 C px
Vector 71 Occ=0.000000D+00 E= 1.348838D-01
MO Center= 2.4D-01, 9.7D-03, 6.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 6.024113 6 C py 198 4.577530 8 C s
130 -4.530874 5 C s 43 4.145731 2 N s
201 3.534904 8 C pz 199 3.415953 8 C px
160 -3.222534 6 C px 286 3.103260 11 C px
72 -2.861900 3 O s 101 -2.674022 4 C s
Vector 72 Occ=0.000000D+00 E= 1.453864D-01
MO Center= 1.4D-01, 2.7D-01, 6.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.842019 6 C s 256 -15.729651 10 C s
101 -14.545554 4 C s 198 8.526540 8 C s
314 7.267140 12 N s 257 -6.993797 10 C px
200 -6.760986 8 C py 130 -6.195983 5 C s
131 -5.488197 5 C px 259 -5.073338 10 C pz
Vector 73 Occ=0.000000D+00 E= 1.545463D-01
MO Center= 2.4D-01, 8.4D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.572424 6 C s 256 -16.841458 10 C s
198 14.857852 8 C s 200 -10.950553 8 C py
257 -9.020118 10 C px 199 -8.781821 8 C px
130 -6.905997 5 C s 201 -6.812244 8 C pz
131 -5.729251 5 C px 101 -5.536889 4 C s
Vector 74 Occ=0.000000D+00 E= 1.602967D-01
MO Center= 2.6D-01, 4.8D-01, -2.4D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.983074 6 C s 200 -9.584819 8 C py
257 -8.803621 10 C px 256 -8.595869 10 C s
201 -7.518188 8 C pz 72 6.165203 3 O s
45 -5.380653 2 N py 161 -5.102982 6 C py
104 4.805772 4 C pz 130 4.318563 5 C s
Vector 75 Occ=0.000000D+00 E= 1.646857D-01
MO Center= 1.9D-02, -3.9D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.837667 10 C s 159 -10.419254 6 C s
198 -8.804274 8 C s 200 8.740931 8 C py
199 8.688359 8 C px 43 -7.044697 2 N s
314 -6.885292 12 N s 285 6.320072 11 C s
372 5.822434 14 O s 161 5.620920 6 C py
Vector 76 Occ=0.000000D+00 E= 1.696413D-01
MO Center= -2.3D-01, 5.7D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.562409 2 N s 101 -19.568212 4 C s
103 -17.506149 4 C py 257 17.149571 10 C px
198 -15.055924 8 C s 256 13.283938 10 C s
259 11.256107 10 C pz 133 -11.094559 5 C pz
131 -10.357831 5 C px 161 9.459598 6 C py
Vector 77 Occ=0.000000D+00 E= 1.761205D-01
MO Center= -1.6D-01, -1.2D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -20.213209 6 C s 101 18.734178 4 C s
104 12.905428 4 C pz 131 12.756140 5 C px
314 12.305533 12 N s 43 9.385198 2 N s
133 9.284617 5 C pz 160 7.976302 6 C px
161 -7.584000 6 C py 256 -6.080455 10 C s
Vector 78 Occ=0.000000D+00 E= 1.836123D-01
MO Center= -3.5D-01, -9.9D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 51.135940 8 C s 130 -35.111035 5 C s
256 -18.063928 10 C s 257 -13.211656 10 C px
104 12.868078 4 C pz 43 12.000836 2 N s
259 -11.230631 10 C pz 101 10.580340 4 C s
287 8.829882 11 C py 285 -8.598937 11 C s
Vector 79 Occ=0.000000D+00 E= 1.867219D-01
MO Center= 1.3D-01, -3.6D-02, -3.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.419567 8 C s 130 -22.584046 5 C s
314 -15.526253 12 N s 258 -13.049848 10 C py
101 12.927029 4 C s 159 -11.396172 6 C s
287 9.583653 11 C py 257 -7.926106 10 C px
343 6.622945 13 O s 288 -6.060937 11 C pz
Vector 80 Occ=0.000000D+00 E= 1.920447D-01
MO Center= 3.8D-01, 2.8D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 64.440827 6 C s 101 -48.680102 4 C s
131 -24.552528 5 C px 103 -20.108800 4 C py
104 -19.619490 4 C pz 133 -16.568611 5 C pz
161 15.308692 6 C py 256 -15.173681 10 C s
160 -14.848635 6 C px 130 -14.309704 5 C s
Vector 81 Occ=0.000000D+00 E= 1.991203D-01
MO Center= -6.8D-02, 2.7D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.196353 8 C s 130 14.122988 5 C s
161 -14.122361 6 C py 133 10.197366 5 C pz
101 8.878615 4 C s 131 8.687316 5 C px
200 -8.706529 8 C py 160 8.053756 6 C px
314 -6.502731 12 N s 199 -5.865240 8 C px
Vector 82 Occ=0.000000D+00 E= 2.004299D-01
MO Center= 1.9D-01, 6.2D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.068599 6 C s 198 33.768162 8 C s
130 -22.147128 5 C s 101 -18.832689 4 C s
256 -15.981641 10 C s 131 -15.052211 5 C px
257 -13.623365 10 C px 161 13.111726 6 C py
133 -11.723149 5 C pz 259 -9.051330 10 C pz
Vector 83 Occ=0.000000D+00 E= 2.058149D-01
MO Center= 9.9D-01, -2.6D-02, 5.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 40.564602 6 C py 130 -31.248681 5 C s
198 31.387647 8 C s 200 28.227755 8 C py
256 27.030586 10 C s 257 22.244891 10 C px
131 -20.135737 5 C px 133 -18.070555 5 C pz
160 -17.913689 6 C px 201 17.432485 8 C pz
Vector 84 Occ=0.000000D+00 E= 2.100774D-01
MO Center= -7.2D-01, 2.7D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.492747 8 C s 130 -17.675354 5 C s
161 14.907911 6 C py 131 -11.166808 5 C px
43 10.930169 2 N s 101 -8.100883 4 C s
200 7.910886 8 C py 201 6.609432 8 C pz
259 -5.988630 10 C pz 160 -5.667321 6 C px
Vector 85 Occ=0.000000D+00 E= 2.210928D-01
MO Center= 2.9D-02, -9.0D-01, 8.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.179172 10 C s 257 16.721488 10 C px
259 14.079008 10 C pz 314 -12.227066 12 N s
161 11.873477 6 C py 200 11.276523 8 C py
159 -8.435556 6 C s 103 -8.336787 4 C py
343 8.221256 13 O s 315 -7.734345 12 N px
Vector 86 Occ=0.000000D+00 E= 2.338681D-01
MO Center= -2.0D-01, 1.1D-02, 2.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 38.070612 6 C s 101 -23.123933 4 C s
198 -14.323636 8 C s 256 -13.245963 10 C s
130 11.698197 5 C s 200 -9.612972 8 C py
102 -9.552486 4 C px 257 -9.215138 10 C px
161 -9.077588 6 C py 104 -8.555722 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.447383D-01
MO Center= -7.0D-01, 7.0D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 17.561234 6 C py 256 15.653246 10 C s
101 -15.401909 4 C s 131 -14.900889 5 C px
133 -14.569653 5 C pz 287 -12.080831 11 C py
257 11.323779 10 C px 200 11.230181 8 C py
314 -9.432890 12 N s 14 -7.132395 1 O s
Vector 88 Occ=0.000000D+00 E= 2.462396D-01
MO Center= 1.8D-02, 9.4D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.682642 6 C s 101 -33.321602 4 C s
43 15.897869 2 N s 131 -13.549824 5 C px
133 -12.586820 5 C pz 103 -11.314503 4 C py
161 8.663721 6 C py 102 -7.896329 4 C px
256 -7.923705 10 C s 160 -7.565307 6 C px
Vector 89 Occ=0.000000D+00 E= 2.515558D-01
MO Center= -2.0D-01, -2.6D-01, -5.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.170049 6 C s 256 -28.255431 10 C s
257 -17.587680 10 C px 198 17.446167 8 C s
101 -13.675276 4 C s 200 -13.083589 8 C py
287 11.258902 11 C py 132 9.169494 5 C py
259 -9.057971 10 C pz 314 8.596251 12 N s
Vector 90 Occ=0.000000D+00 E= 2.591762D-01
MO Center= -2.7D-01, 1.2D+00, 3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.363804 12 N s 132 -10.330861 5 C py
256 -10.335712 10 C s 159 7.915187 6 C s
391 7.870614 15 H s 101 -6.379634 4 C s
198 -6.236668 8 C s 259 -6.086955 10 C pz
285 -5.947424 11 C s 200 -5.817310 8 C py
Vector 91 Occ=0.000000D+00 E= 2.674856D-01
MO Center= 1.6D+00, -8.0D-01, 6.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.368661 8 C s 159 15.435322 6 C s
130 -14.884078 5 C s 101 -11.502390 4 C s
161 10.587470 6 C py 131 -10.148125 5 C px
133 -6.891915 5 C pz 317 6.247665 12 N pz
259 -6.168075 10 C pz 160 -5.855635 6 C px
Vector 92 Occ=0.000000D+00 E= 2.757527D-01
MO Center= -3.8D-01, 4.4D-01, -1.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.150014 4 C s 257 -17.886588 10 C px
256 -16.667544 10 C s 161 -16.226890 6 C py
133 15.162653 5 C pz 200 -14.913634 8 C py
103 13.057930 4 C py 131 12.812442 5 C px
259 -10.924252 10 C pz 199 -8.982336 8 C px
Vector 93 Occ=0.000000D+00 E= 2.828730D-01
MO Center= 1.2D-02, 4.8D-01, -4.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 16.592896 10 C s 161 15.121425 6 C py
259 14.575338 10 C pz 314 -13.668575 12 N s
103 -12.391183 4 C py 131 -12.360479 5 C px
133 -10.323978 5 C pz 200 9.991343 8 C py
258 -8.902739 10 C py 257 8.314276 10 C px
Vector 94 Occ=0.000000D+00 E= 2.898819D-01
MO Center= 6.5D-01, -4.2D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 13.423926 8 C py 160 -12.128938 6 C px
103 -9.018432 4 C py 130 -7.995923 5 C s
101 -7.650972 4 C s 258 -6.979585 10 C py
43 6.615227 2 N s 132 6.161080 5 C py
257 6.158841 10 C px 198 5.963162 8 C s
Vector 95 Occ=0.000000D+00 E= 2.937937D-01
MO Center= -1.6D-01, 2.1D-01, 5.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 24.025503 6 C py 130 -16.360910 5 C s
133 -14.955440 5 C pz 256 14.961323 10 C s
200 14.781072 8 C py 198 13.357164 8 C s
131 -12.496171 5 C px 160 -11.051697 6 C px
257 10.762778 10 C px 101 -9.672907 4 C s
Vector 96 Occ=0.000000D+00 E= 2.968568D-01
MO Center= 4.7D-01, -2.8D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.329610 6 C s 104 9.624952 4 C pz
101 8.282015 4 C s 160 5.886338 6 C px
131 5.349254 5 C px 162 5.043861 6 C pz
43 4.892669 2 N s 46 -4.658564 2 N pz
314 4.319046 12 N s 178 -4.225904 7 H s
Vector 97 Occ=0.000000D+00 E= 3.010998D-01
MO Center= -8.1D-03, 7.3D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.777852 12 N s 159 6.420499 6 C s
256 -5.542041 10 C s 287 5.445260 11 C py
101 -5.122204 4 C s 160 -4.586966 6 C px
194 -4.393922 8 C s 198 -4.234821 8 C s
103 -4.123108 4 C py 43 -3.937683 2 N s
Vector 98 Occ=0.000000D+00 E= 3.063831D-01
MO Center= -6.8D-01, 5.5D-01, -6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.528314 8 C s 101 23.939977 4 C s
159 -21.577887 6 C s 130 -16.021078 5 C s
103 14.647944 4 C py 102 12.030469 4 C px
45 -9.326938 2 N py 257 -8.761941 10 C px
44 -8.200477 2 N px 259 -7.912351 10 C pz
Vector 99 Occ=0.000000D+00 E= 3.115704D-01
MO Center= -2.0D-01, -3.5D-01, 8.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.871343 8 C s 130 -17.737253 5 C s
161 12.965263 6 C py 314 10.136579 12 N s
102 8.925452 4 C px 200 8.616655 8 C py
43 -8.084571 2 N s 159 -7.328260 6 C s
131 -7.085018 5 C px 287 6.817042 11 C py
Vector 100 Occ=0.000000D+00 E= 3.184086D-01
MO Center= 9.2D-02, 8.5D-02, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.969111 4 C s 159 -38.589101 6 C s
131 21.324482 5 C px 161 -17.356120 6 C py
104 16.797955 4 C pz 133 16.007450 5 C pz
103 11.805103 4 C py 160 9.975303 6 C px
257 -8.652295 10 C px 287 8.567831 11 C py
Vector 101 Occ=0.000000D+00 E= 3.273562D-01
MO Center= 5.8D-01, -7.5D-01, 6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.352901 8 C s 159 27.758408 6 C s
130 -22.544444 5 C s 101 -16.567709 4 C s
256 -14.878870 10 C s 160 -12.726995 6 C px
161 11.754116 6 C py 131 -11.351578 5 C px
132 10.367008 5 C py 257 -9.260612 10 C px
Vector 102 Occ=0.000000D+00 E= 3.359542D-01
MO Center= 5.3D-01, -1.4D-01, -7.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.524919 6 C s 101 -14.205402 4 C s
198 13.737045 8 C s 130 -11.866006 5 C s
131 -11.638995 5 C px 161 9.294023 6 C py
103 -8.739964 4 C py 133 -7.404124 5 C pz
104 -7.122009 4 C pz 160 -6.682516 6 C px
Vector 103 Occ=0.000000D+00 E= 3.392882D-01
MO Center= 1.9D-03, 6.7D-01, 7.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.976568 6 C s 101 -12.068057 4 C s
287 -8.984720 11 C py 288 8.800825 11 C pz
259 -7.831833 10 C pz 45 -7.751895 2 N py
132 6.251641 5 C py 258 5.971550 10 C py
104 -5.672312 4 C pz 257 -5.435513 10 C px
Vector 104 Occ=0.000000D+00 E= 3.399756D-01
MO Center= 1.0D+00, -6.2D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 7.412311 8 C pz 259 -6.841144 10 C pz
104 -6.731889 4 C pz 288 6.245684 11 C pz
199 5.690559 8 C px 317 5.560301 12 N pz
159 5.399544 6 C s 198 -5.329240 8 C s
161 5.114802 6 C py 101 -4.940698 4 C s
Vector 105 Occ=0.000000D+00 E= 3.496011D-01
MO Center= -1.5D-01, -5.5D-01, 1.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 45.524181 6 C s 101 -25.633129 4 C s
256 -16.476143 10 C s 257 -16.259336 10 C px
103 -10.552188 4 C py 131 -10.278161 5 C px
132 10.230251 5 C py 102 -9.732215 4 C px
104 -9.366687 4 C pz 315 9.050860 12 N px
Vector 106 Occ=0.000000D+00 E= 3.565599D-01
MO Center= -3.0D-02, -1.7D+00, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.144594 6 C s 257 -16.554661 10 C px
101 -15.876862 4 C s 256 -15.511377 10 C s
198 14.685269 8 C s 130 -10.941704 5 C s
104 -10.541896 4 C pz 259 -8.833120 10 C pz
288 7.978315 11 C pz 131 -7.119920 5 C px
Vector 107 Occ=0.000000D+00 E= 3.627126D-01
MO Center= 2.8D-02, -6.7D-01, -2.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 30.735009 10 C s 257 24.034063 10 C px
200 20.804281 8 C py 259 19.318253 10 C pz
198 -17.702803 8 C s 103 -17.425473 4 C py
101 -13.936844 4 C s 161 13.573852 6 C py
199 12.983150 8 C px 201 10.663430 8 C pz
Vector 108 Occ=0.000000D+00 E= 3.763934D-01
MO Center= 1.4D-01, 7.2D-01, -1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -14.706532 10 C s 43 14.229886 2 N s
101 12.923823 4 C s 257 -12.219872 10 C px
161 -11.799317 6 C py 200 -10.797355 8 C py
104 8.328922 4 C pz 133 8.259375 5 C pz
131 8.184221 5 C px 201 -8.199050 8 C pz
Vector 109 Occ=0.000000D+00 E= 3.807810D-01
MO Center= 1.9D-01, -9.2D-01, 4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.523778 8 C s 101 21.049133 4 C s
256 -14.034813 10 C s 159 -13.917538 6 C s
130 -11.924444 5 C s 104 11.361036 4 C pz
257 -11.154152 10 C px 133 10.498718 5 C pz
131 9.318168 5 C px 102 9.022336 4 C px
Vector 110 Occ=0.000000D+00 E= 3.853969D-01
MO Center= 7.1D-02, -7.4D-01, 3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -24.616872 12 N s 198 22.488790 8 C s
43 17.512405 2 N s 200 17.569407 8 C py
130 -17.184573 5 C s 161 13.009733 6 C py
256 10.911547 10 C s 258 -10.591179 10 C py
372 10.417371 14 O s 132 9.523882 5 C py
Vector 111 Occ=0.000000D+00 E= 3.869601D-01
MO Center= -3.2D-01, -6.2D-01, 2.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.857733 4 C s 161 -11.926695 6 C py
159 -11.434997 6 C s 131 11.112936 5 C px
133 10.789919 5 C pz 314 -10.008711 12 N s
256 -9.705274 10 C s 198 8.985187 8 C s
199 -8.172845 8 C px 104 7.407393 4 C pz
Vector 112 Occ=0.000000D+00 E= 3.951961D-01
MO Center= 3.0D-01, -1.6D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 24.006326 12 N s 198 19.986017 8 C s
130 -14.481047 5 C s 256 -12.398269 10 C s
259 -12.120131 10 C pz 343 -12.018398 13 O s
258 6.649472 10 C py 199 -5.578027 8 C px
317 5.547583 12 N pz 285 -5.362777 11 C s
Vector 113 Occ=0.000000D+00 E= 4.019548D-01
MO Center= -3.6D-01, 9.0D-01, -4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.133423 2 N s 101 -14.848061 4 C s
14 -11.725695 1 O s 133 -9.492099 5 C pz
161 9.405806 6 C py 131 -7.881748 5 C px
159 7.833382 6 C s 287 -7.341856 11 C py
314 6.459518 12 N s 103 -5.992415 4 C py
Vector 114 Occ=0.000000D+00 E= 4.170353D-01
MO Center= 1.5D-01, 7.0D-01, -3.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.808049 6 C s 43 28.507997 2 N s
101 -27.093415 4 C s 256 -26.166221 10 C s
314 25.592342 12 N s 200 -14.364303 8 C py
72 -11.022584 3 O s 259 -10.854609 10 C pz
103 -9.665092 4 C py 257 -8.833566 10 C px
Vector 115 Occ=0.000000D+00 E= 4.278747D-01
MO Center= 4.6D-01, 5.6D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.418287 6 C s 101 -13.486580 4 C s
256 -12.975587 10 C s 257 -8.678830 10 C px
194 -8.622514 8 C s 200 -7.377181 8 C py
372 6.150484 14 O s 43 4.951480 2 N s
131 -4.940336 5 C px 72 -4.775182 3 O s
Vector 116 Occ=0.000000D+00 E= 4.326887D-01
MO Center= 4.2D-02, -4.2D-01, -3.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.560796 6 C s 101 -16.751623 4 C s
131 -11.175816 5 C px 281 -9.851417 11 C s
372 -8.413862 14 O s 103 -8.347307 4 C py
133 -8.309197 5 C pz 198 7.733989 8 C s
161 7.442706 6 C py 314 6.382477 12 N s
Vector 117 Occ=0.000000D+00 E= 4.425010D-01
MO Center= 1.4D-01, 5.4D-01, 5.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.691088 6 C s 198 7.855024 8 C s
281 7.653460 11 C s 126 7.145204 5 C s
155 -5.866554 6 C s 343 4.765083 13 O s
101 -4.645354 4 C s 288 4.111371 11 C pz
104 -3.990298 4 C pz 130 -3.913701 5 C s
Vector 118 Occ=0.000000D+00 E= 4.705817D-01
MO Center= 3.8D-01, 7.0D-01, 4.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.238753 2 N s 252 13.196089 10 C s
256 10.434276 10 C s 198 -10.290719 8 C s
97 -9.020770 4 C s 14 -8.431954 1 O s
257 8.344410 10 C px 200 7.699419 8 C py
199 6.871665 8 C px 126 -6.628268 5 C s
Vector 119 Occ=0.000000D+00 E= 4.839004D-01
MO Center= -6.9D-02, 1.1D+00, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.038036 3 O s 14 -13.796197 1 O s
45 -12.506262 2 N py 198 12.296438 8 C s
101 11.220272 4 C s 314 -10.419254 12 N s
103 9.609712 4 C py 46 -8.226507 2 N pz
257 -8.114712 10 C px 252 -7.203591 10 C s
Vector 120 Occ=0.000000D+00 E= 4.888436D-01
MO Center= -1.5D-01, -2.7D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 17.687673 13 O s 159 -14.696347 6 C s
314 -11.471394 12 N s 72 11.057960 3 O s
372 -10.487008 14 O s 315 -10.392214 12 N px
317 -10.072089 12 N pz 256 9.648105 10 C s
43 -8.702247 2 N s 101 7.295177 4 C s
Vector 121 Occ=0.000000D+00 E= 5.011541D-01
MO Center= -3.0D-02, 6.9D-01, 3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.183941 3 O s 45 -13.754862 2 N py
343 -13.507994 13 O s 103 13.186751 4 C py
14 -12.092087 1 O s 256 -9.925270 10 C s
259 -9.744325 10 C pz 101 9.472559 4 C s
372 9.295191 14 O s 257 -9.001568 10 C px
Vector 122 Occ=0.000000D+00 E= 5.042089D-01
MO Center= 2.0D-01, -7.4D-02, 3.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -9.058483 14 O s 161 -8.449051 6 C py
198 -8.394581 8 C s 159 8.277679 6 C s
256 -7.560134 10 C s 314 7.245313 12 N s
101 -5.885201 4 C s 200 -5.566437 8 C py
72 -5.405594 3 O s 43 5.168052 2 N s
Vector 123 Occ=0.000000D+00 E= 5.139147D-01
MO Center= -4.3D-01, -3.8D-01, -1.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.276691 6 C s 198 16.478226 8 C s
372 15.940351 14 O s 130 -13.618951 5 C s
101 -11.872432 4 C s 256 -11.749051 10 C s
257 -9.670629 10 C px 317 9.641583 12 N pz
343 -9.520956 13 O s 315 9.434337 12 N px
Vector 124 Occ=0.000000D+00 E= 5.174450D-01
MO Center= 2.6D-01, 8.5D-01, 3.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.673650 6 C s 103 -12.035305 4 C py
101 -10.962562 4 C s 72 -10.766664 3 O s
45 10.038866 2 N py 314 -9.984530 12 N s
343 8.736573 13 O s 14 7.758443 1 O s
259 7.290276 10 C pz 97 -7.182875 4 C s
Vector 125 Occ=0.000000D+00 E= 5.377465D-01
MO Center= 1.2D-01, 1.8D-01, 2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.307628 10 C s 257 17.383478 10 C px
198 -15.924097 8 C s 159 -14.454171 6 C s
259 12.176340 10 C pz 343 10.692610 13 O s
126 -10.208535 5 C s 200 9.835376 8 C py
161 9.542091 6 C py 155 8.230764 6 C s
Vector 126 Occ=0.000000D+00 E= 5.411487D-01
MO Center= -2.9D-01, 2.1D-02, -2.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.963653 8 C s 130 -13.710008 5 C s
159 -12.293361 6 C s 14 -11.900734 1 O s
101 10.681224 4 C s 45 -10.605613 2 N py
43 9.307675 2 N s 155 9.351056 6 C s
281 8.847112 11 C s 72 7.762638 3 O s
Vector 127 Occ=0.000000D+00 E= 5.454669D-01
MO Center= 1.1D-01, 4.1D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.500996 2 N s 198 -9.080041 8 C s
72 -8.919076 3 O s 257 7.793890 10 C px
103 -6.991979 4 C py 372 -7.002983 14 O s
252 -6.839685 10 C s 259 5.577798 10 C pz
314 5.369937 12 N s 101 -5.225115 4 C s
Vector 128 Occ=0.000000D+00 E= 5.565150D-01
MO Center= 3.0D-01, 7.2D-01, 3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.018949 6 C s 43 13.156998 2 N s
97 -12.729671 4 C s 161 12.483489 6 C py
130 -10.457481 5 C s 198 10.354126 8 C s
200 9.320065 8 C py 257 8.854026 10 C px
126 8.434674 5 C s 256 8.458052 10 C s
Vector 129 Occ=0.000000D+00 E= 5.588918D-01
MO Center= -2.9D-01, -3.1D-01, -4.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.966580 8 C s 130 -19.206284 5 C s
372 11.234004 14 O s 343 -11.002628 13 O s
161 10.737523 6 C py 317 10.109697 12 N pz
43 9.954454 2 N s 259 -8.029145 10 C pz
14 -7.964391 1 O s 160 -7.426121 6 C px
Vector 130 Occ=0.000000D+00 E= 5.718174D-01
MO Center= 5.7D-01, 8.8D-01, 7.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.300572 10 C s 161 9.112011 6 C py
257 7.306108 10 C px 200 7.242379 8 C py
259 6.646732 10 C pz 199 6.372876 8 C px
133 -6.258329 5 C pz 287 -6.113935 11 C py
159 -5.252592 6 C s 160 -5.155898 6 C px
Vector 131 Occ=0.000000D+00 E= 5.884658D-01
MO Center= -1.9D-01, 8.3D-01, 2.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.381311 2 N s 159 11.342100 6 C s
256 -7.471869 10 C s 97 -7.167844 4 C s
103 -6.668941 4 C py 132 6.505681 5 C py
14 -6.169989 1 O s 252 -5.313102 10 C s
257 -5.103280 10 C px 101 -5.016758 4 C s
Vector 132 Occ=0.000000D+00 E= 5.926581D-01
MO Center= 7.9D-01, 8.8D-02, 4.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.431282 6 C s 101 -8.520837 4 C s
256 -6.618969 10 C s 200 -5.221966 8 C py
343 5.016450 13 O s 372 -4.086328 14 O s
162 -3.803324 6 C pz 315 -3.702877 12 N px
104 -3.078286 4 C pz 198 -2.887280 8 C s
Vector 133 Occ=0.000000D+00 E= 6.045899D-01
MO Center= 4.2D-01, 4.1D-01, 6.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.346375 12 N s 194 8.728018 8 C s
132 -8.234236 5 C py 343 -8.012485 13 O s
126 -7.771291 5 C s 258 7.187296 10 C py
72 7.027965 3 O s 155 -6.718451 6 C s
159 -6.570412 6 C s 198 -6.477562 8 C s
Vector 134 Occ=0.000000D+00 E= 6.180694D-01
MO Center= 4.5D-01, 1.3D-01, 2.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.178785 6 C s 314 11.458122 12 N s
194 11.294261 8 C s 101 -11.072075 4 C s
43 9.574697 2 N s 256 -8.966825 10 C s
343 -6.813454 13 O s 259 -6.525089 10 C pz
155 -6.420209 6 C s 252 -6.192421 10 C s
Vector 135 Occ=0.000000D+00 E= 6.307034D-01
MO Center= 6.7D-01, 8.3D-01, 4.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.295365 5 C s 314 -8.241474 12 N s
198 -7.784173 8 C s 160 6.154087 6 C px
343 5.552206 13 O s 101 4.846963 4 C s
97 4.487511 4 C s 259 4.459392 10 C pz
256 3.861121 10 C s 317 -3.810083 12 N pz
Vector 136 Occ=0.000000D+00 E= 6.447684D-01
MO Center= 9.0D-01, 1.1D+00, 1.0D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.283557 6 C s 101 -16.017124 4 C s
132 10.440888 5 C py 160 -8.834136 6 C px
155 -8.774907 6 C s 162 -8.350078 6 C pz
256 -7.851225 10 C s 102 -7.668666 4 C px
103 -7.587038 4 C py 104 -7.259682 4 C pz
Vector 137 Occ=0.000000D+00 E= 6.556535D-01
MO Center= 1.3D-01, -4.2D-03, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.717189 12 N s 252 -8.998380 10 C s
256 -6.746319 10 C s 343 -6.572537 13 O s
132 -5.945205 5 C py 103 5.421808 4 C py
97 -4.808438 4 C s 131 4.138265 5 C px
254 4.026885 10 C py 259 -3.828944 10 C pz
Vector 138 Occ=0.000000D+00 E= 6.664080D-01
MO Center= 1.2D+00, 5.4D-02, 8.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.683207 8 C s 43 9.613049 2 N s
281 9.548058 11 C s 194 9.344765 8 C s
159 -8.710083 6 C s 126 8.658693 5 C s
130 -7.652952 5 C s 101 7.179182 4 C s
155 -6.329479 6 C s 227 -6.351064 9 O s
Vector 139 Occ=0.000000D+00 E= 6.758447D-01
MO Center= 2.0D-01, 9.2D-01, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.319454 4 C s 198 17.194790 8 C s
43 -14.458759 2 N s 130 -10.504874 5 C s
281 -7.982483 11 C s 287 7.045003 11 C py
155 -5.918985 6 C s 314 5.718881 12 N s
14 5.058951 1 O s 256 -4.909163 10 C s
Vector 140 Occ=0.000000D+00 E= 6.959462D-01
MO Center= 3.2D-01, 3.1D-01, 5.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.765716 8 C s 252 -10.234542 10 C s
281 9.416704 11 C s 161 -9.252661 6 C py
126 -9.096048 5 C s 198 -8.238204 8 C s
130 6.529581 5 C s 131 6.517917 5 C px
101 6.009564 4 C s 256 -5.531777 10 C s
Vector 141 Occ=0.000000D+00 E= 7.112067D-01
MO Center= 4.7D-02, 6.5D-01, 2.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.536968 6 C s 101 -16.561031 4 C s
194 -10.694320 8 C s 131 -8.630154 5 C px
97 8.210928 4 C s 126 -7.648774 5 C s
130 -7.615380 5 C s 198 7.242607 8 C s
160 -7.135885 6 C px 161 7.011666 6 C py
Vector 142 Occ=0.000000D+00 E= 7.154992D-01
MO Center= 9.8D-02, -5.8D-02, 4.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.065173 5 C s 97 -12.019672 4 C s
252 -11.610750 10 C s 155 -9.159609 6 C s
101 -8.724000 4 C s 161 7.883941 6 C py
194 7.790390 8 C s 281 7.685467 11 C s
256 7.151172 10 C s 310 6.214461 12 N s
Vector 143 Occ=0.000000D+00 E= 7.282806D-01
MO Center= 3.3D-01, 2.0D-01, 2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.275117 10 C s 256 14.470566 10 C s
281 -11.341578 11 C s 198 -10.381502 8 C s
314 -10.303714 12 N s 159 -9.756151 6 C s
257 7.034400 10 C px 155 -6.417597 6 C s
259 6.396750 10 C pz 196 6.302759 8 C py
Vector 144 Occ=0.000000D+00 E= 7.465677D-01
MO Center= -3.3D-01, -6.7D-01, 1.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.450973 10 C s 198 -12.208477 8 C s
97 11.247794 4 C s 310 10.045579 12 N s
159 -9.653350 6 C s 257 8.980648 10 C px
281 -8.748955 11 C s 259 7.930959 10 C pz
130 7.118856 5 C s 314 -6.997051 12 N s
Vector 145 Occ=0.000000D+00 E= 7.521200D-01
MO Center= 1.6D-01, 8.4D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.310025 6 C s 39 9.588581 2 N s
101 8.021361 4 C s 198 -7.355546 8 C s
155 7.160882 6 C s 126 -6.949903 5 C s
281 -6.208599 11 C s 130 5.941909 5 C s
310 5.767444 12 N s 161 -5.225034 6 C py
Vector 146 Occ=0.000000D+00 E= 7.773575D-01
MO Center= 1.3D-01, 9.7D-02, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.863302 8 C s 281 -6.340185 11 C s
314 5.405487 12 N s 310 -4.986390 12 N s
39 -4.909305 2 N s 227 -4.301927 9 O s
126 3.571612 5 C s 198 2.777213 8 C s
256 -2.778077 10 C s 128 -2.596567 5 C py
Vector 147 Occ=0.000000D+00 E= 7.792343D-01
MO Center= 4.8D-02, 3.5D-01, 3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 24.095626 11 C s 97 -14.254408 4 C s
252 -10.053817 10 C s 155 -9.398332 6 C s
257 8.378749 10 C px 159 -6.911104 6 C s
256 6.937806 10 C s 99 6.434151 4 C py
43 6.019066 2 N s 194 5.765490 8 C s
Vector 148 Occ=0.000000D+00 E= 7.971238D-01
MO Center= -1.5D-01, 7.1D-02, 1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 13.598845 10 C s 283 12.679403 11 C py
99 10.242424 4 C py 97 -8.280279 4 C s
198 8.024845 8 C s 253 -6.148899 10 C px
126 -5.133795 5 C s 282 -5.076750 11 C px
257 -4.837503 10 C px 255 -4.736503 10 C pz
Vector 149 Occ=0.000000D+00 E= 8.067034D-01
MO Center= 7.9D-01, -2.8D-03, 4.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.317848 6 C s 198 10.586142 8 C s
97 -9.717488 4 C s 253 -9.527587 10 C px
283 9.421486 11 C py 130 -9.146415 5 C s
101 -8.794612 4 C s 161 7.088616 6 C py
195 -6.938075 8 C px 281 6.719751 11 C s
Vector 150 Occ=0.000000D+00 E= 8.371488D-01
MO Center= -7.3D-01, 1.9D+00, -1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.304619 6 C s 101 -7.955615 4 C s
198 -7.512909 8 C s 102 -6.759994 4 C px
130 4.763223 5 C s 44 4.355162 2 N px
43 3.588105 2 N s 161 -3.430047 6 C py
97 -2.702977 4 C s 283 2.648644 11 C py
Vector 151 Occ=0.000000D+00 E= 8.454958D-01
MO Center= 3.9D-01, -6.5D-01, 3.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.221079 4 C s 198 11.087978 8 C s
256 -9.159489 10 C s 103 7.628144 4 C py
257 -7.643682 10 C px 314 6.877601 12 N s
159 -6.563676 6 C s 131 6.440841 5 C px
133 6.236030 5 C pz 227 -5.573698 9 O s
Vector 152 Occ=0.000000D+00 E= 8.502357D-01
MO Center= 2.2D-02, -1.3D+00, 2.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.613745 6 C s 198 -6.408717 8 C s
252 -6.382240 10 C s 101 -5.479405 4 C s
130 5.046833 5 C s 254 -4.917798 10 C py
281 4.691176 11 C s 287 -4.121615 11 C py
104 -3.990110 4 C pz 196 3.878654 8 C py
Vector 153 Occ=0.000000D+00 E= 8.797908D-01
MO Center= -2.3D-01, -6.5D-01, 1.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.061586 4 C s 252 -6.567210 10 C s
310 6.434125 12 N s 39 -6.282828 2 N s
314 -6.284170 12 N s 159 5.307048 6 C s
312 4.405209 12 N py 254 4.366545 10 C py
281 -3.907401 11 C s 101 -3.574377 4 C s
Vector 154 Occ=0.000000D+00 E= 8.834467D-01
MO Center= -5.4D-01, 1.2D+00, -6.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.241623 6 C s 43 14.302211 2 N s
101 -11.014468 4 C s 97 10.306923 4 C s
314 7.685958 12 N s 256 -7.318779 10 C s
14 -5.720093 1 O s 281 -5.465779 11 C s
39 -4.263230 2 N s 126 -4.198086 5 C s
Vector 155 Occ=0.000000D+00 E= 8.934513D-01
MO Center= 3.9D-01, 1.4D-01, 2.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.320655 11 C s 126 9.730089 5 C s
97 -9.626614 4 C s 159 -8.965805 6 C s
314 -8.018458 12 N s 194 7.742813 8 C s
155 -7.640103 6 C s 101 7.496744 4 C s
128 -4.452018 5 C py 160 4.439733 6 C px
Vector 156 Occ=0.000000D+00 E= 9.053140D-01
MO Center= 2.5D-01, -2.3D-01, 3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.024475 12 N s 159 6.399799 6 C s
155 -5.255431 6 C s 126 4.920793 5 C s
256 -4.612080 10 C s 196 4.546685 8 C py
39 -4.185786 2 N s 223 3.960758 9 O s
372 -3.894481 14 O s 343 -3.298373 13 O s
Vector 157 Occ=0.000000D+00 E= 9.390731D-01
MO Center= 1.9D-01, 7.0D-01, 4.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.619318 4 C s 39 -7.939327 2 N s
252 -7.023889 10 C s 283 -6.236997 11 C py
310 5.357095 12 N s 281 -4.723952 11 C s
43 -4.543418 2 N s 100 -4.133201 4 C pz
101 -3.568175 4 C s 68 2.776400 3 O s
Vector 158 Occ=0.000000D+00 E= 9.588992D-01
MO Center= 5.3D-01, -2.0D-01, 6.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -19.077864 6 C s 126 17.447140 5 C s
252 -17.008594 10 C s 281 15.577888 11 C s
194 10.173033 8 C s 97 -10.005184 4 C s
128 -7.758250 5 C py 156 7.486378 6 C px
195 -6.148348 8 C px 254 -5.876297 10 C py
Vector 159 Occ=0.000000D+00 E= 9.745360D-01
MO Center= 3.8D-01, 8.5D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.516507 10 C s 155 6.632766 6 C s
126 -5.514664 5 C s 283 4.162093 11 C py
196 -3.882987 8 C py 194 -3.456756 8 C s
72 -3.245588 3 O s 253 -3.024117 10 C px
310 -2.988576 12 N s 158 -2.869077 6 C pz
Vector 160 Occ=0.000000D+00 E= 9.805626D-01
MO Center= 2.3D-01, -2.5D-01, 2.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -15.877232 11 C s 155 14.713395 6 C s
126 -12.003196 5 C s 252 10.768247 10 C s
39 9.160898 2 N s 159 8.869675 6 C s
254 8.572674 10 C py 194 -7.880541 8 C s
128 6.944385 5 C py 100 6.823332 4 C pz
Vector 161 Occ=0.000000D+00 E= 9.936949D-01
MO Center= 1.0D-01, 7.1D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.717097 6 C s 198 4.263760 8 C s
256 -4.030035 10 C s 252 -3.803174 10 C s
97 3.775544 4 C s 253 -3.679865 10 C px
310 3.270216 12 N s 343 -3.227515 13 O s
195 -3.202678 8 C px 259 -3.148807 10 C pz
Vector 162 Occ=0.000000D+00 E= 1.035054D+00
MO Center= 2.9D-03, 7.5D-01, -6.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.788649 4 C pz 68 3.302317 3 O s
99 -3.057487 4 C py 281 -3.065346 11 C s
43 2.920175 2 N s 41 -2.871586 2 N py
10 2.729588 1 O s 252 -2.709398 10 C s
42 2.470857 2 N pz 314 2.477402 12 N s
Vector 163 Occ=0.000000D+00 E= 1.045310D+00
MO Center= -1.3D-03, -1.7D+00, 6.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.453837 12 N s 343 -5.256208 13 O s
281 4.665583 11 C s 126 4.427398 5 C s
372 -2.934375 14 O s 254 -2.869956 10 C py
312 -2.580667 12 N py 198 2.550787 8 C s
155 -2.534841 6 C s 342 2.524286 13 O pz
Vector 164 Occ=0.000000D+00 E= 1.054174D+00
MO Center= 3.1D-01, 2.0D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.076544 5 C s 252 -4.589565 10 C s
155 -4.416343 6 C s 198 -4.033416 8 C s
227 3.377667 9 O s 195 -3.315421 8 C px
100 -3.250973 4 C pz 223 2.700016 9 O s
156 2.635582 6 C px 256 2.614425 10 C s
Vector 165 Occ=0.000000D+00 E= 1.060474D+00
MO Center= -6.1D-01, 4.0D-01, -7.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.248795 6 C s 256 -6.546705 10 C s
281 6.324652 11 C s 257 -5.158723 10 C px
200 -4.765172 8 C py 198 3.871257 8 C s
252 -3.842235 10 C s 254 -3.517138 10 C py
101 -3.312242 4 C s 199 -3.171418 8 C px
Vector 166 Occ=0.000000D+00 E= 1.070905D+00
MO Center= -3.9D-01, 7.4D-01, -5.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.086033 10 C s 198 5.332670 8 C s
194 5.168433 8 C s 97 -4.568296 4 C s
159 -4.409285 6 C s 283 4.369408 11 C py
253 -4.345300 10 C px 130 -3.793483 5 C s
101 3.149824 4 C s 200 2.815789 8 C py
Vector 167 Occ=0.000000D+00 E= 1.076937D+00
MO Center= -2.1D-01, -1.4D-01, 2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.146334 4 C s 159 -11.452512 6 C s
281 -9.653607 11 C s 252 9.164630 10 C s
133 8.597234 5 C pz 131 8.244159 5 C px
161 -8.112507 6 C py 103 8.002955 4 C py
256 -7.656832 10 C s 314 6.672974 12 N s
Vector 168 Occ=0.000000D+00 E= 1.082151D+00
MO Center= -3.1D-01, 2.9D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.847009 2 N s 159 9.178832 6 C s
72 -8.497475 3 O s 101 -7.686210 4 C s
97 6.285234 4 C s 39 5.770482 2 N s
99 -5.243303 4 C py 314 4.625563 12 N s
343 -4.505847 13 O s 281 -4.407844 11 C s
Vector 169 Occ=0.000000D+00 E= 1.084596D+00
MO Center= 3.3D-01, 1.1D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.974062 2 N s 101 -6.947629 4 C s
281 -5.907029 11 C s 159 5.779229 6 C s
131 -4.555657 5 C px 99 -4.368002 4 C py
103 -4.195388 4 C py 194 4.149460 8 C s
72 -4.009286 3 O s 372 -3.734351 14 O s
Vector 170 Occ=0.000000D+00 E= 1.093166D+00
MO Center= 1.5D-01, 3.1D-01, -4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.185465 4 C s 281 -7.995023 11 C s
126 -7.037940 5 C s 159 -6.485089 6 C s
101 6.042639 4 C s 43 -4.767039 2 N s
155 4.121526 6 C s 99 -4.074087 4 C py
128 3.884342 5 C py 72 3.615219 3 O s
Vector 171 Occ=0.000000D+00 E= 1.099126D+00
MO Center= 4.7D-01, -4.0D-01, -2.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.351796 10 C s 257 5.431593 10 C px
97 5.100580 4 C s 199 5.040435 8 C px
161 4.813791 6 C py 259 4.583634 10 C pz
281 -4.297867 11 C s 198 -4.268772 8 C s
99 -3.398285 4 C py 200 3.301052 8 C py
Vector 172 Occ=0.000000D+00 E= 1.109858D+00
MO Center= 5.7D-01, -4.6D-01, 9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.066806 8 C s 43 8.582525 2 N s
14 -7.007851 1 O s 200 6.068310 8 C py
372 5.224320 14 O s 101 -5.013042 4 C s
198 4.898217 8 C s 252 4.900759 10 C s
103 -4.643461 4 C py 130 -4.334218 5 C s
Vector 173 Occ=0.000000D+00 E= 1.118521D+00
MO Center= -8.5D-01, 1.3D+00, -1.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.281804 6 C s 101 -9.529577 4 C s
131 -5.536030 5 C px 252 5.074850 10 C s
104 -4.747582 4 C pz 281 4.504215 11 C s
126 -4.465537 5 C s 133 -3.699892 5 C pz
103 -3.654748 4 C py 314 -3.250518 12 N s
Vector 174 Occ=0.000000D+00 E= 1.121482D+00
MO Center= 8.8D-03, -1.9D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.618994 4 C s 159 10.786625 6 C s
194 -9.665633 8 C s 198 8.917964 8 C s
101 -6.433295 4 C s 252 6.283135 10 C s
126 -5.946170 5 C s 130 -5.174830 5 C s
256 -4.443654 10 C s 314 4.166441 12 N s
Vector 175 Occ=0.000000D+00 E= 1.133157D+00
MO Center= -2.1D-01, 3.1D-01, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.346339 12 N s 126 -5.572900 5 C s
43 -5.487916 2 N s 155 5.140917 6 C s
372 -4.929532 14 O s 101 4.707645 4 C s
159 -4.510268 6 C s 161 -4.185189 6 C py
194 -4.187235 8 C s 343 -4.180837 13 O s
Vector 176 Occ=0.000000D+00 E= 1.145683D+00
MO Center= 1.7D-01, -8.1D-02, 2.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.042698 8 C s 14 -9.036807 1 O s
343 -7.673633 13 O s 194 7.351420 8 C s
281 7.174549 11 C s 101 6.993553 4 C s
256 -7.018299 10 C s 130 -6.173915 5 C s
97 -5.413853 4 C s 372 5.202459 14 O s
Vector 177 Occ=0.000000D+00 E= 1.151838D+00
MO Center= 1.3D-01, -7.9D-01, 6.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -9.019817 10 C s 126 8.373822 5 C s
72 5.665955 3 O s 194 5.056694 8 C s
128 -3.913768 5 C py 14 -3.770913 1 O s
101 -3.566465 4 C s 159 3.250944 6 C s
45 -3.107554 2 N py 254 -3.067167 10 C py
Vector 178 Occ=0.000000D+00 E= 1.159054D+00
MO Center= -3.4D-01, -3.6D-01, 3.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.782203 8 C s 281 -9.822700 11 C s
130 -9.728699 5 C s 372 8.696104 14 O s
343 -8.060349 13 O s 14 7.886877 1 O s
126 6.453122 5 C s 161 5.943155 6 C py
315 5.537425 12 N px 43 -5.253908 2 N s
Vector 179 Occ=0.000000D+00 E= 1.164044D+00
MO Center= -3.1D-01, 5.5D-01, -4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.638372 6 C s 126 -9.199072 5 C s
198 -8.902565 8 C s 43 -8.692670 2 N s
130 6.598592 5 C s 72 5.871528 3 O s
281 5.649834 11 C s 372 5.430525 14 O s
101 -5.239130 4 C s 97 5.080946 4 C s
Vector 180 Occ=0.000000D+00 E= 1.175005D+00
MO Center= -9.4D-02, -1.0D+00, 2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.771061 4 C s 159 -15.828961 6 C s
314 -12.496729 12 N s 198 11.529356 8 C s
252 -7.347851 10 C s 343 6.880078 13 O s
43 -6.631569 2 N s 133 5.944256 5 C pz
130 -5.651305 5 C s 131 5.288833 5 C px
Vector 181 Occ=0.000000D+00 E= 1.178697D+00
MO Center= -1.8D-01, 1.2D+00, -2.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.278427 2 N s 159 9.931730 6 C s
72 -9.373174 3 O s 97 7.823509 4 C s
101 -7.484963 4 C s 130 -7.401433 5 C s
126 -7.302926 5 C s 194 -7.204817 8 C s
103 -7.095528 4 C py 45 6.547741 2 N py
Vector 182 Occ=0.000000D+00 E= 1.189815D+00
MO Center= 4.9D-01, -8.3D-01, 4.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -8.316495 10 C s 159 8.228308 6 C s
257 -7.626122 10 C px 126 -5.526246 5 C s
198 5.107178 8 C s 201 -5.043092 8 C pz
200 -4.915517 8 C py 14 -4.525192 1 O s
281 -3.892894 11 C s 45 -3.542988 2 N py
Vector 183 Occ=0.000000D+00 E= 1.203542D+00
MO Center= 1.0D+00, -5.2D-01, 6.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.851821 6 C s 256 -12.779445 10 C s
200 -9.259420 8 C py 257 -8.229302 10 C px
101 -5.744608 4 C s 201 -5.666209 8 C pz
155 -5.623388 6 C s 72 -5.414191 3 O s
199 -4.993850 8 C px 161 -4.642426 6 C py
Vector 184 Occ=0.000000D+00 E= 1.207573D+00
MO Center= 2.6D-01, -4.9D-01, 2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 13.698253 10 C s 314 -13.119757 12 N s
252 -11.747618 10 C s 200 10.042639 8 C py
194 9.163171 8 C s 257 8.815644 10 C px
161 7.723948 6 C py 259 7.484304 10 C pz
101 -7.067347 4 C s 155 -6.911147 6 C s
Vector 185 Occ=0.000000D+00 E= 1.209904D+00
MO Center= 2.9D-01, -1.1D-01, 4.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.736860 11 C s 194 9.640864 8 C s
126 -7.465207 5 C s 99 6.896096 4 C py
97 -6.379253 4 C s 198 -6.368012 8 C s
223 -6.300604 9 O s 368 5.450025 14 O s
283 5.044655 11 C py 256 4.546123 10 C s
Vector 186 Occ=0.000000D+00 E= 1.216364D+00
MO Center= 1.2D-01, 7.0D-01, -2.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.986690 8 C s 97 9.702298 4 C s
155 8.809812 6 C s 159 -6.955617 6 C s
256 6.492977 10 C s 257 5.524321 10 C px
200 5.258345 8 C py 14 4.579096 1 O s
161 4.538151 6 C py 126 -4.282899 5 C s
Vector 187 Occ=0.000000D+00 E= 1.230197D+00
MO Center= 2.4D-02, 8.2D-01, 1.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.306321 8 C s 97 8.028565 4 C s
159 8.064572 6 C s 281 -6.539974 11 C s
256 -6.417958 10 C s 126 5.847725 5 C s
283 -4.483814 11 C py 130 -4.339638 5 C s
257 -4.316602 10 C px 194 -3.977419 8 C s
Vector 188 Occ=0.000000D+00 E= 1.237037D+00
MO Center= 2.0D-01, -1.3D-01, 3.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.732861 1 O s 198 -7.368886 8 C s
45 6.751212 2 N py 72 -6.353754 3 O s
195 5.020633 8 C px 223 -4.883536 9 O s
155 4.340529 6 C s 256 4.339557 10 C s
43 -4.130236 2 N s 314 -4.132070 12 N s
Vector 189 Occ=0.000000D+00 E= 1.248047D+00
MO Center= -1.9D-01, -4.5D-02, -1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.048576 8 C s 159 -13.106770 6 C s
283 10.532723 11 C py 72 10.414549 3 O s
252 9.843552 10 C s 314 -9.612904 12 N s
194 -9.361892 8 C s 130 -9.231221 5 C s
161 8.829900 6 C py 14 -8.188835 1 O s
Vector 190 Occ=0.000000D+00 E= 1.260797D+00
MO Center= 1.1D-01, 5.8D-01, 2.4D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.579011 5 C s 155 -16.510475 6 C s
281 14.364459 11 C s 43 -13.719820 2 N s
252 -8.179900 10 C s 128 -6.030062 5 C py
198 5.765724 8 C s 14 5.333827 1 O s
72 5.213221 3 O s 103 4.660909 4 C py
Vector 191 Occ=0.000000D+00 E= 1.272432D+00
MO Center= 2.4D-02, 2.7D-01, 2.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -8.282087 13 O s 126 7.561460 5 C s
194 7.087985 8 C s 155 -6.528866 6 C s
372 6.486575 14 O s 198 6.434999 8 C s
317 4.977826 12 N pz 43 4.888106 2 N s
252 -4.770629 10 C s 14 -4.717418 1 O s
Vector 192 Occ=0.000000D+00 E= 1.283012D+00
MO Center= -7.7D-01, -7.5D-01, -5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.197763 14 O s 343 -12.507689 13 O s
317 10.219521 12 N pz 10 -9.700907 1 O s
315 9.536271 12 N px 159 9.293850 6 C s
14 8.721481 1 O s 368 -8.368247 14 O s
259 -7.986489 10 C pz 256 -7.823153 10 C s
Vector 193 Occ=0.000000D+00 E= 1.293842D+00
MO Center= -2.8D-02, 1.4D+00, -2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 16.718660 10 C s 72 -12.747052 3 O s
68 9.096737 3 O s 45 8.467581 2 N py
343 7.048393 13 O s 103 -7.007516 4 C py
97 6.791250 4 C s 14 6.466519 1 O s
101 -6.193991 4 C s 223 -5.911320 9 O s
Vector 194 Occ=0.000000D+00 E= 1.297561D+00
MO Center= -1.4D-01, -8.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.247921 12 N s 343 -8.729823 13 O s
43 8.348152 2 N s 256 -7.220452 10 C s
159 7.043201 6 C s 252 -6.722252 10 C s
339 6.274554 13 O s 259 -5.377114 10 C pz
310 -5.277532 12 N s 281 4.976670 11 C s
Vector 195 Occ=0.000000D+00 E= 1.312719D+00
MO Center= 1.5D-01, -8.7D-02, 4.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 19.529554 11 C s 97 -15.397365 4 C s
252 -15.232821 10 C s 155 -12.365840 6 C s
72 -10.602695 3 O s 195 -10.064913 8 C px
126 9.352550 5 C s 223 8.702404 9 O s
314 8.194040 12 N s 343 -7.821804 13 O s
Vector 196 Occ=0.000000D+00 E= 1.324212D+00
MO Center= 1.2D-01, 5.7D-01, 2.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.257393 6 C s 155 -9.869882 6 C s
101 -8.637503 4 C s 314 8.009648 12 N s
43 7.927056 2 N s 72 -6.838552 3 O s
97 -6.859431 4 C s 194 6.131633 8 C s
281 -5.637620 11 C s 195 -5.084087 8 C px
Vector 197 Occ=0.000000D+00 E= 1.333840D+00
MO Center= -9.8D-02, -4.9D-01, 1.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.138429 8 C s 126 14.324591 5 C s
97 -12.516120 4 C s 130 -12.048653 5 C s
252 10.662734 10 C s 372 9.991302 14 O s
43 9.798957 2 N s 159 8.358932 6 C s
256 -8.317157 10 C s 343 -7.839469 13 O s
Vector 198 Occ=0.000000D+00 E= 1.339654D+00
MO Center= 4.1D-01, 5.4D-01, 4.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.101370 11 C s 194 -7.655299 8 C s
126 -6.907601 5 C s 198 5.781935 8 C s
223 5.022870 9 O s 372 5.021254 14 O s
43 4.696107 2 N s 130 -4.382661 5 C s
196 3.658550 8 C py 317 3.264025 12 N pz
Vector 199 Occ=0.000000D+00 E= 1.342413D+00
MO Center= 1.4D-01, 3.3D-01, 1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.047079 13 O s 256 11.748524 10 C s
72 -9.844571 3 O s 257 9.697603 10 C px
101 -9.567000 4 C s 372 -9.525145 14 O s
103 -9.421058 4 C py 259 9.296595 10 C pz
315 -8.611439 12 N px 161 8.474331 6 C py
Vector 200 Occ=0.000000D+00 E= 1.367598D+00
MO Center= 1.5D-02, 2.0D-01, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -21.304815 11 C s 97 20.762410 4 C s
99 -9.375666 4 C py 314 9.365237 12 N s
283 -7.670296 11 C py 343 -6.490511 13 O s
155 -5.605411 6 C s 198 5.460833 8 C s
339 5.314961 13 O s 252 5.194321 10 C s
Vector 201 Occ=0.000000D+00 E= 1.377398D+00
MO Center= 1.4D-01, 4.0D-01, 1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.339952 6 C s 97 -8.592553 4 C s
159 -7.115558 6 C s 101 7.015529 4 C s
100 -6.009077 4 C pz 127 -5.592116 5 C px
129 -4.543683 5 C pz 98 -4.269132 4 C px
99 -4.262840 4 C py 194 -4.019678 8 C s
Vector 202 Occ=0.000000D+00 E= 1.383130D+00
MO Center= 5.1D-01, -3.9D-01, 3.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.683958 6 C s 97 12.472134 4 C s
126 -10.727785 5 C s 196 -6.887823 8 C py
43 -5.304812 2 N s 72 4.903580 3 O s
128 4.331475 5 C py 157 -3.981787 6 C py
158 -3.529176 6 C pz 259 -3.444143 10 C pz
Vector 203 Occ=0.000000D+00 E= 1.404222D+00
MO Center= 1.4D-01, 5.1D-01, 1.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.794950 4 C s 159 9.708445 6 C s
281 -9.539697 11 C s 253 -6.380303 10 C px
314 6.203042 12 N s 283 6.120486 11 C py
157 -6.037456 6 C py 196 -5.607528 8 C py
256 -5.558020 10 C s 43 -5.515921 2 N s
Vector 204 Occ=0.000000D+00 E= 1.421255D+00
MO Center= 6.3D-01, 2.5D-01, 4.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.592672 6 C s 194 -11.590230 8 C s
281 8.445451 11 C s 196 -8.040095 8 C py
43 6.636278 2 N s 126 -6.632778 5 C s
198 6.217499 8 C s 223 -5.603083 9 O s
256 -5.201697 10 C s 157 -5.007387 6 C py
Vector 205 Occ=0.000000D+00 E= 1.449294D+00
MO Center= 3.3D-01, -6.2D-03, 3.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 24.477272 10 C s 281 -18.968040 11 C s
194 -13.125558 8 C s 97 11.066389 4 C s
126 -8.171935 5 C s 159 6.806309 6 C s
155 5.584611 6 C s 310 -4.595834 12 N s
132 4.265447 5 C py 248 -4.018237 10 C s
Vector 206 Occ=0.000000D+00 E= 1.463899D+00
MO Center= 1.8D-01, 5.4D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.257489 4 C s 155 11.909543 6 C s
281 -9.435008 11 C s 159 -6.878754 6 C s
126 -6.824716 5 C s 252 6.181865 10 C s
101 5.828981 4 C s 314 -5.769177 12 N s
194 -4.705374 8 C s 310 4.367661 12 N s
Vector 207 Occ=0.000000D+00 E= 1.475410D+00
MO Center= -4.3D-01, 5.3D-01, -5.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.107631 6 C s 101 -8.192800 4 C s
97 7.509298 4 C s 39 -5.546425 2 N s
314 -5.356506 12 N s 103 -5.002396 4 C py
343 4.953319 13 O s 281 -4.502143 11 C s
155 -4.365015 6 C s 194 -4.141923 8 C s
Vector 208 Occ=0.000000D+00 E= 1.492220D+00
MO Center= 1.3D-01, 7.0D-01, 1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -17.980356 11 C s 97 16.828233 4 C s
252 14.179495 10 C s 155 13.970640 6 C s
126 -12.606683 5 C s 194 -10.905944 8 C s
43 -7.067605 2 N s 99 -6.315142 4 C py
195 5.684417 8 C px 223 -5.509906 9 O s
Vector 209 Occ=0.000000D+00 E= 1.498514D+00
MO Center= 2.0D-03, 6.9D-01, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 6.306494 11 C py 99 5.641851 4 C py
126 -5.353283 5 C s 97 -5.156217 4 C s
252 5.153006 10 C s 161 4.274000 6 C py
253 -4.195428 10 C px 155 3.996410 6 C s
310 -3.971005 12 N s 132 -3.858592 5 C py
Vector 210 Occ=0.000000D+00 E= 1.511434D+00
MO Center= -5.5D-01, 5.4D-01, -6.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 14.709033 11 C s 252 -6.972482 10 C s
97 -6.875278 4 C s 99 3.380472 4 C py
43 2.863026 2 N s 198 2.758158 8 C s
39 2.740928 2 N s 100 2.708978 4 C pz
254 -2.563640 10 C py 130 -2.540017 5 C s
Vector 211 Occ=0.000000D+00 E= 1.527118D+00
MO Center= 2.7D-03, -1.0D-01, 1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.466345 5 C s 155 -7.674149 6 C s
97 -6.895022 4 C s 223 6.170465 9 O s
198 6.059454 8 C s 130 -4.108974 5 C s
195 -3.991450 8 C px 43 3.541349 2 N s
132 3.437744 5 C py 103 -3.222824 4 C py
Vector 212 Occ=0.000000D+00 E= 1.547024D+00
MO Center= -2.9D-01, -8.5D-01, 2.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.400581 4 C s 283 -9.043609 11 C py
159 -8.706109 6 C s 155 7.049275 6 C s
99 -6.322263 4 C py 198 -5.780144 8 C s
39 -5.325465 2 N s 100 -5.051246 4 C pz
194 -4.829910 8 C s 253 4.849478 10 C px
Vector 213 Occ=0.000000D+00 E= 1.579208D+00
MO Center= 4.9D-01, 7.2D-01, 6.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.471637 5 C s 198 6.348583 8 C s
314 -3.965102 12 N s 101 3.474360 4 C s
281 3.248720 11 C s 194 3.021590 8 C s
257 -2.959300 10 C px 132 2.887749 5 C py
390 -2.801876 15 H s 160 2.727222 6 C px
Vector 214 Occ=0.000000D+00 E= 1.597686D+00
MO Center= 4.8D-01, -1.4D-01, 4.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.546527 6 C s 194 -10.709313 8 C s
126 -9.479808 5 C s 196 -4.609132 8 C py
39 4.258952 2 N s 157 -4.064133 6 C py
254 3.956593 10 C py 281 -3.185135 11 C s
314 2.885628 12 N s 100 2.847578 4 C pz
Vector 215 Occ=0.000000D+00 E= 1.620894D+00
MO Center= 1.3D-01, 8.2D-01, 4.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.666746 6 C s 281 -6.413992 11 C s
252 5.998902 10 C s 256 -3.896026 10 C s
101 -3.809134 4 C s 254 3.691905 10 C py
194 -3.630553 8 C s 310 3.364365 12 N s
223 -3.345140 9 O s 195 3.182740 8 C px
Vector 216 Occ=0.000000D+00 E= 1.668634D+00
MO Center= -5.2D-01, 7.1D-01, -6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.274254 2 N s 198 -3.438824 8 C s
194 3.052698 8 C s 159 2.782933 6 C s
130 2.543553 5 C s 254 -2.482616 10 C py
41 -2.463349 2 N py 100 2.184302 4 C pz
103 -2.124084 4 C py 252 -2.114383 10 C s
Vector 217 Occ=0.000000D+00 E= 1.678868D+00
MO Center= 1.1D+00, -4.3D-01, 6.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.457550 6 C s 200 -4.035883 8 C py
256 -3.809175 10 C s 281 -3.485000 11 C s
257 -3.345831 10 C px 253 3.163602 10 C px
314 -3.029057 12 N s 39 2.890036 2 N s
198 -2.721613 8 C s 170 -2.680704 6 C dxy
Vector 218 Occ=0.000000D+00 E= 1.697424D+00
MO Center= 3.4D-01, -7.3D-01, 2.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.448023 11 C s 310 -9.910506 12 N s
155 -8.745424 6 C s 126 8.629532 5 C s
39 -7.579575 2 N s 254 -7.452133 10 C py
194 7.377833 8 C s 312 -5.342474 12 N py
252 -4.019229 10 C s 100 -3.637559 4 C pz
Vector 219 Occ=0.000000D+00 E= 1.702214D+00
MO Center= 1.4D-01, 4.2D-01, -6.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -4.852703 11 C s 39 4.545457 2 N s
42 3.944427 2 N pz 155 3.886098 6 C s
99 -3.627386 4 C py 159 2.751683 6 C s
103 -2.667173 4 C py 101 -2.564177 4 C s
100 2.371095 4 C pz 131 -2.335167 5 C px
Vector 220 Occ=0.000000D+00 E= 1.728898D+00
MO Center= -1.2D-01, -8.3D-01, 1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.318759 11 C py 99 6.111547 4 C py
97 -5.345691 4 C s 281 4.449833 11 C s
196 -3.917804 8 C py 198 -3.562982 8 C s
253 -3.414073 10 C px 310 -3.338182 12 N s
223 -2.959361 9 O s 252 2.639855 10 C s
Vector 221 Occ=0.000000D+00 E= 1.756271D+00
MO Center= 2.9D-01, -2.9D-01, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.428764 6 C s 101 -4.252626 4 C s
41 -3.423812 2 N py 100 3.299986 4 C pz
103 -3.225939 4 C py 310 3.151117 12 N s
194 -3.125675 8 C s 126 -2.587175 5 C s
252 2.546238 10 C s 131 -2.100583 5 C px
Vector 222 Occ=0.000000D+00 E= 1.791251D+00
MO Center= 1.2D-01, -1.4D+00, 5.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -3.830787 14 O s 310 3.765323 12 N s
311 -3.674417 12 N px 313 -3.627100 12 N pz
339 3.217745 13 O s 252 3.057894 10 C s
39 2.759610 2 N s 281 -2.715506 11 C s
43 -2.555725 2 N s 314 -2.511579 12 N s
Vector 223 Occ=0.000000D+00 E= 1.806491D+00
MO Center= -5.7D-01, 9.4D-01, -5.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.257584 2 N pz 10 4.124188 1 O s
281 -4.009022 11 C s 99 -3.971553 4 C py
126 -3.675287 5 C s 155 3.428554 6 C s
41 3.003075 2 N py 68 -2.876828 3 O s
43 2.803673 2 N s 252 2.410474 10 C s
Vector 224 Occ=0.000000D+00 E= 1.821294D+00
MO Center= -5.6D-01, 4.4D-01, -7.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.161462 2 N py 68 -3.936942 3 O s
252 3.919396 10 C s 43 -3.305039 2 N s
42 2.727997 2 N pz 10 2.583266 1 O s
101 2.324514 4 C s 14 2.084522 1 O s
100 -1.909575 4 C pz 159 -1.853928 6 C s
Vector 225 Occ=0.000000D+00 E= 1.838969D+00
MO Center= -2.2D-01, 1.0D+00, -2.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.290678 12 N s 256 -5.719308 10 C s
126 -5.199829 5 C s 310 -4.949812 12 N s
97 -4.508073 4 C s 155 3.854107 6 C s
39 3.830947 2 N s 198 3.189890 8 C s
142 -2.911862 5 C dxz 257 -2.794552 10 C px
Vector 226 Occ=0.000000D+00 E= 1.847084D+00
MO Center= -2.4D-01, -3.4D-01, -8.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.040849 2 N s 43 -6.992064 2 N s
310 6.816273 12 N s 314 -6.629982 12 N s
159 -6.353466 6 C s 256 5.905087 10 C s
101 3.828764 4 C s 283 3.676853 11 C py
198 -3.341299 8 C s 97 -3.251873 4 C s
Vector 227 Occ=0.000000D+00 E= 1.877211D+00
MO Center= 1.0D-01, 1.7D-01, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.657007 2 N s 310 -4.698692 12 N s
155 -3.427585 6 C s 159 -3.345135 6 C s
43 -3.262575 2 N s 172 -2.826970 6 C dyy
194 -2.806484 8 C s 339 2.781160 13 O s
101 2.743663 4 C s 142 2.585898 5 C dxz
Vector 228 Occ=0.000000D+00 E= 1.885809D+00
MO Center= -5.5D-01, 8.3D-02, -3.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.560735 12 N s 99 -6.425258 4 C py
283 -6.221034 11 C py 97 6.013528 4 C s
281 -5.428941 11 C s 314 -4.825242 12 N s
155 4.394354 6 C s 159 -4.197874 6 C s
256 3.880860 10 C s 39 2.623958 2 N s
Vector 229 Occ=0.000000D+00 E= 1.898454D+00
MO Center= 9.2D-02, -4.7D-01, 5.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -5.544226 11 C py 97 5.071875 4 C s
310 -4.131025 12 N s 252 -3.769160 10 C s
198 3.370363 8 C s 99 -3.176919 4 C py
39 -2.967345 2 N s 130 -2.701118 5 C s
253 2.293941 10 C px 115 -2.224674 4 C dyz
Vector 230 Occ=0.000000D+00 E= 1.911527D+00
MO Center= 1.2D-01, 5.5D-02, -3.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.080303 2 N s 310 -5.934890 12 N s
256 -5.027366 10 C s 314 4.850491 12 N s
257 -3.584001 10 C px 161 -3.527749 6 C py
200 -3.173407 8 C py 43 -2.992440 2 N s
223 2.683124 9 O s 287 2.648775 11 C py
Vector 231 Occ=0.000000D+00 E= 1.939696D+00
MO Center= -1.8D-01, 8.0D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.797116 2 N s 314 -4.818866 12 N s
97 -4.778237 4 C s 115 -3.596030 4 C dyz
252 3.514617 10 C s 310 3.222730 12 N s
389 3.218513 15 H s 144 -2.995391 5 C dyz
112 -2.954209 4 C dxy 256 2.908785 10 C s
Vector 232 Occ=0.000000D+00 E= 1.958183D+00
MO Center= -4.6D-02, 1.2D-01, 3.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.838466 4 C s 283 -7.687939 11 C py
99 -5.745059 4 C py 281 -4.317120 11 C s
253 3.960369 10 C px 143 3.286445 5 C dyy
43 -3.182782 2 N s 155 2.998947 6 C s
389 -2.861961 15 H s 122 2.672845 5 C s
Vector 233 Occ=0.000000D+00 E= 2.075987D+00
MO Center= 4.9D-01, -1.3D+00, 6.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.571120 12 N s 198 -3.707519 8 C s
298 3.414722 11 C dyy 194 -2.772436 8 C s
253 2.649101 10 C px 130 2.499857 5 C s
248 -2.458220 10 C s 266 -2.393351 10 C dxx
223 -2.321285 9 O s 151 -2.299652 6 C s
Vector 234 Occ=0.000000D+00 E= 2.089812D+00
MO Center= 6.1D-01, 6.9D-02, 1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.669992 2 N s 122 3.670218 5 C s
298 3.603488 11 C dyy 143 3.319716 5 C dyy
151 -3.072156 6 C s 93 -2.987023 4 C s
169 -2.897349 6 C dxx 389 -2.638614 15 H s
176 2.436188 7 H s 212 2.423341 8 C dyz
Vector 235 Occ=0.000000D+00 E= 2.099768D+00
MO Center= -6.3D-01, 1.4D+00, -9.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -6.465774 10 C s 281 6.365206 11 C s
126 6.118859 5 C s 97 -4.911022 4 C s
194 4.446513 8 C s 155 -3.911287 6 C s
310 -3.547942 12 N s 176 -3.011755 7 H s
198 2.995311 8 C s 254 -2.953075 10 C py
Vector 236 Occ=0.000000D+00 E= 2.123466D+00
MO Center= -5.2D-03, -1.5D+00, 3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.720303 10 C s 281 -4.079706 11 C s
254 3.093527 10 C py 194 -3.050042 8 C s
126 -2.443560 5 C s 97 2.284272 4 C s
155 2.237980 6 C s 314 1.931602 12 N s
39 1.885312 2 N s 198 1.884735 8 C s
Vector 237 Occ=0.000000D+00 E= 2.216468D+00
MO Center= -3.6D-01, -1.7D-01, -1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 8.030184 10 C s 198 -7.120545 8 C s
257 5.129225 10 C px 143 4.762289 5 C dyy
389 -4.693868 15 H s 310 4.478783 12 N s
259 4.113640 10 C pz 130 3.472931 5 C s
287 -3.385475 11 C py 200 3.359689 8 C py
Vector 238 Occ=0.000000D+00 E= 2.243542D+00
MO Center= -9.3D-02, 2.2D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 6.398438 7 H s 143 6.195459 5 C dyy
389 -5.476939 15 H s 171 -5.247474 6 C dxz
281 4.807077 11 C s 151 -4.744164 6 C s
122 4.475190 5 C s 169 -4.286781 6 C dxx
310 -4.142871 12 N s 174 -3.383399 6 C dzz
Vector 239 Occ=0.000000D+00 E= 2.286964D+00
MO Center= -4.0D-01, 2.0D-01, -3.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.889136 7 H s 389 -3.621470 15 H s
314 -3.510604 12 N s 143 3.477398 5 C dyy
155 3.487983 6 C s 171 -3.233190 6 C dxz
126 -3.019594 5 C s 169 -2.649030 6 C dxx
151 -2.468071 6 C s 194 -2.315424 8 C s
Vector 240 Occ=0.000000D+00 E= 2.314505D+00
MO Center= -4.5D-01, -1.5D-01, -2.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.912142 2 N s 143 -2.349969 5 C dyy
114 2.215589 4 C dyy 122 -2.191627 5 C s
93 2.147583 4 C s 298 -2.142265 11 C dyy
296 2.060439 11 C dxy 151 2.028219 6 C s
248 2.036890 10 C s 389 1.963899 15 H s
Vector 241 Occ=0.000000D+00 E= 2.382422D+00
MO Center= 1.6D-01, -8.2D-01, 2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -3.723239 12 N s 298 3.702090 11 C dyy
195 -3.335191 8 C px 283 3.237732 11 C py
159 3.198865 6 C s 99 2.996037 4 C py
266 -3.004046 10 C dxx 97 -2.925733 4 C s
281 2.857208 11 C s 93 -2.439016 4 C s
Vector 242 Occ=0.000000D+00 E= 2.426729D+00
MO Center= 2.5D-01, -1.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.794526 6 C s 176 6.045057 7 H s
389 -5.390030 15 H s 170 -5.044823 6 C dxy
298 -4.964987 11 C dyy 126 -4.728670 5 C s
171 -4.687593 6 C dxz 209 -4.616191 8 C dxy
39 4.457899 2 N s 143 4.419619 5 C dyy
Vector 243 Occ=0.000000D+00 E= 2.495721D+00
MO Center= -3.1D-01, -1.2D+00, 1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 5.852729 12 N s 314 -5.673495 12 N s
368 -5.043265 14 O s 339 -4.830485 13 O s
68 -3.888605 3 O s 223 -3.592298 9 O s
39 2.808827 2 N s 194 2.453735 8 C s
252 2.418037 10 C s 312 -2.258570 12 N py
Vector 244 Occ=0.000000D+00 E= 2.509796D+00
MO Center= -4.9D-01, 1.2D+00, -8.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.087776 2 N s 68 -6.413222 3 O s
310 -4.742601 12 N s 10 -4.534554 1 O s
97 -3.734850 4 C s 101 -3.668705 4 C s
281 3.679174 11 C s 159 3.521771 6 C s
70 3.393923 3 O py 339 3.203322 13 O s
Vector 245 Occ=0.000000D+00 E= 2.520450D+00
MO Center= -5.5D-02, 9.9D-01, -3.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.278505 7 H s 39 3.143264 2 N s
143 2.775918 5 C dyy 252 -2.757314 10 C s
126 2.741564 5 C s 389 -2.713348 15 H s
10 -2.629474 1 O s 113 -2.576609 4 C dxz
170 -2.524202 6 C dxy 171 -2.479987 6 C dxz
Vector 246 Occ=0.000000D+00 E= 2.537133D+00
MO Center= 6.9D-01, -9.4D-01, 4.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.304639 6 C s 368 -5.296444 14 O s
256 -5.258960 10 C s 223 4.982295 9 O s
155 -4.616808 6 C s 209 4.153458 8 C dxy
257 -3.606905 10 C px 200 -3.294952 8 C py
170 3.133353 6 C dxy 389 3.035003 15 H s
Vector 247 Occ=0.000000D+00 E= 2.559950D+00
MO Center= 1.4D-01, -1.2D+00, 2.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.219718 13 O s 223 -6.004114 9 O s
10 5.318239 1 O s 281 -5.137752 11 C s
313 -4.799849 12 N pz 97 4.210500 4 C s
155 4.126265 6 C s 195 4.128147 8 C px
368 -4.094369 14 O s 99 -3.824169 4 C py
Vector 248 Occ=0.000000D+00 E= 2.571976D+00
MO Center= -7.1D-01, 9.1D-01, -1.1D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.333925 1 O s 159 6.647726 6 C s
68 -5.951534 3 O s 41 5.770410 2 N py
101 -4.583569 4 C s 42 4.345262 2 N pz
339 -3.872302 13 O s 13 3.578278 1 O pz
99 -3.552487 4 C py 72 -3.232496 3 O s
Vector 249 Occ=0.000000D+00 E= 2.597737D+00
MO Center= 7.0D-01, -1.3D+00, 5.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -7.443601 9 O s 159 6.797374 6 C s
256 -3.882115 10 C s 368 3.759943 14 O s
101 -3.522212 4 C s 194 3.510530 8 C s
190 3.358399 8 C s 200 -3.175988 8 C py
252 3.131016 10 C s 225 -2.882694 9 O py
Vector 250 Occ=0.000000D+00 E= 2.681849D+00
MO Center= -1.7D-01, -1.7D+00, 4.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.552017 12 N s 97 3.303712 4 C s
281 -3.188538 11 C s 343 -3.056681 13 O s
372 -2.737492 14 O s 256 -2.499141 10 C s
43 -2.458025 2 N s 326 2.467169 12 N dxz
368 2.314978 14 O s 99 -2.031074 4 C py
Vector 251 Occ=0.000000D+00 E= 2.689632D+00
MO Center= -7.8D-01, 1.9D+00, -1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.868339 2 N s 57 3.472414 2 N dyz
314 3.316529 12 N s 14 -3.171999 1 O s
72 -2.638040 3 O s 68 2.031217 3 O s
115 -1.886940 4 C dyz 54 1.838599 2 N dxy
114 -1.793557 4 C dyy 343 -1.799042 13 O s
Vector 252 Occ=0.000000D+00 E= 2.747600D+00
MO Center= 5.9D-01, 3.2D-01, 7.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.810376 8 C s 130 -3.814192 5 C s
252 3.209230 10 C s 283 3.192745 11 C py
97 -2.845385 4 C s 39 2.352730 2 N s
310 -2.345607 12 N s 99 2.014325 4 C py
372 1.895962 14 O s 314 -1.748130 12 N s
Vector 253 Occ=0.000000D+00 E= 2.824203D+00
MO Center= 6.8D-01, 6.0D-01, 6.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.114429 2 N s 97 -2.622858 4 C s
223 2.117265 9 O s 159 -2.024355 6 C s
310 -1.892998 12 N s 283 1.882238 11 C py
314 -1.754174 12 N s 389 -1.684550 15 H s
198 1.621575 8 C s 101 1.567158 4 C s
Vector 254 Occ=0.000000D+00 E= 2.862683D+00
MO Center= 8.0D-01, 1.3D+00, 9.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.391536 7 H s 223 -3.994686 9 O s
155 3.808161 6 C s 97 -3.438649 4 C s
389 2.980970 15 H s 195 2.946989 8 C px
283 2.851989 11 C py 99 2.431520 4 C py
196 -2.349383 8 C py 159 2.323276 6 C s
Vector 255 Occ=0.000000D+00 E= 2.912003D+00
MO Center= 6.6D-01, 4.7D-01, 6.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.203114 5 C s 155 -5.569541 6 C s
128 -3.651305 5 C py 156 2.562575 6 C px
389 2.287476 15 H s 97 -2.208962 4 C s
252 -2.028398 10 C s 198 -1.936967 8 C s
158 1.874708 6 C pz 130 1.822492 5 C s
Vector 256 Occ=0.000000D+00 E= 2.934407D+00
MO Center= -5.9D-02, 1.7D-01, 7.0D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.026383 6 C s 281 -4.986661 11 C s
126 -3.408058 5 C s 99 -2.434118 4 C py
176 2.421546 7 H s 389 -2.324043 15 H s
143 2.204248 5 C dyy 151 -2.121284 6 C s
161 2.128636 6 C py 223 -2.079748 9 O s
Vector 257 Occ=0.000000D+00 E= 2.947693D+00
MO Center= 4.7D-01, 2.3D-01, 4.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.035883 6 C s 314 3.002557 12 N s
126 -2.562453 5 C s 156 -1.732849 6 C px
158 -1.576576 6 C pz 223 -1.563345 9 O s
176 1.523126 7 H s 159 -1.482807 6 C s
101 1.460633 4 C s 195 1.375178 8 C px
Vector 258 Occ=0.000000D+00 E= 2.976808D+00
MO Center= 6.0D-01, 3.4D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.061776 6 C s 256 4.626651 10 C s
159 -4.444728 6 C s 126 -3.690050 5 C s
200 2.604036 8 C py 252 2.429704 10 C s
287 -2.418259 11 C py 194 -2.392710 8 C s
389 -2.378144 15 H s 161 2.289435 6 C py
Vector 259 Occ=0.000000D+00 E= 3.049008D+00
MO Center= -2.6D-02, 1.6D-01, 2.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.685396 5 C s 155 -1.887353 6 C s
314 1.855614 12 N s 252 -1.614190 10 C s
343 -1.580489 13 O s 122 -1.513884 5 C s
97 -1.353161 4 C s 41 1.346171 2 N py
389 1.311899 15 H s 339 1.203143 13 O s
Vector 260 Occ=0.000000D+00 E= 3.079744D+00
MO Center= 4.3D-01, 5.2D-01, 4.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.855441 5 C s 155 -4.265026 6 C s
43 3.264280 2 N s 198 3.274899 8 C s
314 3.149031 12 N s 128 -2.458916 5 C py
10 2.404513 1 O s 97 -2.376944 4 C s
310 -2.064572 12 N s 122 -1.963412 5 C s
Vector 261 Occ=0.000000D+00 E= 3.099021D+00
MO Center= 4.0D-01, 5.0D-01, 3.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.531726 10 C s 159 3.461673 6 C s
155 2.921645 6 C s 39 2.296890 2 N s
281 -2.180116 11 C s 101 -2.064015 4 C s
14 -1.783635 1 O s 10 1.592153 1 O s
368 1.536492 14 O s 200 -1.520200 8 C py
Vector 262 Occ=0.000000D+00 E= 3.133269D+00
MO Center= -1.3D-01, 2.1D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.477284 6 C s 101 3.319523 4 C s
43 -2.990015 2 N s 14 2.839812 1 O s
97 -2.809990 4 C s 372 2.490390 14 O s
10 -1.959480 1 O s 267 1.879470 10 C dxy
155 1.811322 6 C s 277 1.713274 11 C s
Vector 263 Occ=0.000000D+00 E= 3.149490D+00
MO Center= 5.7D-01, -1.5D-01, 3.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.091651 9 O s 198 6.297863 8 C s
155 -6.193787 6 C s 126 4.695288 5 C s
372 3.953420 14 O s 130 -3.742123 5 C s
101 2.893976 4 C s 194 2.844794 8 C s
159 -2.779851 6 C s 195 -2.789674 8 C px
Vector 264 Occ=0.000000D+00 E= 3.163204D+00
MO Center= 5.1D-01, -8.9D-01, 6.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.659369 12 N s 343 -6.160445 13 O s
339 5.794913 13 O s 223 4.757753 9 O s
198 3.921745 8 C s 126 3.392452 5 C s
256 -2.807565 10 C s 281 2.818247 11 C s
101 2.547705 4 C s 155 -2.441118 6 C s
Vector 265 Occ=0.000000D+00 E= 3.180764D+00
MO Center= -7.2D-02, 4.6D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.903302 6 C s 314 -3.648734 12 N s
126 -3.250301 5 C s 194 -2.736426 8 C s
283 -2.643734 11 C py 72 2.351733 3 O s
368 -2.258184 14 O s 372 2.114773 14 O s
99 -1.884495 4 C py 128 1.877236 5 C py
Vector 266 Occ=0.000000D+00 E= 3.209252D+00
MO Center= -2.0D-01, 8.3D-02, -3.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.939820 2 N s 72 -7.384920 3 O s
101 -6.583124 4 C s 314 -5.619534 12 N s
103 -5.300041 4 C py 368 -5.313118 14 O s
68 5.116659 3 O s 372 5.084512 14 O s
10 4.720388 1 O s 223 4.723358 9 O s
Vector 267 Occ=0.000000D+00 E= 3.232805D+00
MO Center= -4.7D-01, 9.6D-01, -9.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.417058 1 O s 10 -8.880687 1 O s
43 -6.752482 2 N s 72 -5.982916 3 O s
45 5.648811 2 N py 198 -4.818955 8 C s
46 4.171275 2 N pz 314 -3.653338 12 N s
343 3.318205 13 O s 285 2.910201 11 C s
Vector 268 Occ=0.000000D+00 E= 3.238507D+00
MO Center= 2.0D-01, 1.3D+00, -4.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.978172 3 O s 101 6.456101 4 C s
159 -6.388910 6 C s 68 -5.996720 3 O s
103 5.014738 4 C py 45 -4.572075 2 N py
43 -4.418961 2 N s 194 4.149714 8 C s
155 -3.795198 6 C s 131 3.538036 5 C px
Vector 269 Occ=0.000000D+00 E= 3.252868D+00
MO Center= -1.1D-01, -7.8D-01, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -9.998159 14 O s 343 9.131329 13 O s
368 7.061764 14 O s 339 -6.105496 13 O s
317 -5.858283 12 N pz 315 -5.086998 12 N px
14 -4.941934 1 O s 10 4.453012 1 O s
159 -3.935726 6 C s 198 -3.484367 8 C s
Vector 270 Occ=0.000000D+00 E= 3.261802D+00
MO Center= 1.9D-01, -1.0D-01, 1.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.742314 14 O s 72 6.749372 3 O s
343 -6.134312 13 O s 223 -5.995757 9 O s
368 -5.727085 14 O s 14 -5.602055 1 O s
68 -5.596860 3 O s 10 4.923296 1 O s
339 4.758129 13 O s 45 -3.993790 2 N py
Vector 271 Occ=0.000000D+00 E= 3.263368D+00
MO Center= -7.2D-02, -2.8D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.275560 12 N s 43 9.024101 2 N s
72 -8.043510 3 O s 343 -7.669873 13 O s
159 7.068745 6 C s 101 -6.360059 4 C s
339 6.081871 13 O s 68 5.489057 3 O s
368 4.015486 14 O s 256 -3.591576 10 C s
Vector 272 Occ=0.000000D+00 E= 3.291938D+00
MO Center= 6.3D-01, 6.1D-01, 5.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.160597 9 O s 252 -5.729567 10 C s
198 4.782678 8 C s 72 3.563295 3 O s
97 3.252708 4 C s 68 -2.784251 3 O s
195 -2.672951 8 C px 43 -2.546766 2 N s
101 2.503213 4 C s 130 -2.419819 5 C s
Vector 273 Occ=0.000000D+00 E= 3.302410D+00
MO Center= -7.2D-03, 1.8D-03, 1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.282593 13 O s 72 -6.044380 3 O s
314 -5.314217 12 N s 198 -4.958971 8 C s
68 4.331434 3 O s 256 4.255191 10 C s
259 4.124773 10 C pz 372 -4.030200 14 O s
315 -3.894195 12 N px 317 -3.893403 12 N pz
Vector 274 Occ=0.000000D+00 E= 3.335941D+00
MO Center= 3.6D-01, 3.8D-01, 3.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.776886 9 O s 252 -4.368402 10 C s
126 3.451179 5 C s 159 -3.336663 6 C s
195 -3.035509 8 C px 10 -2.690521 1 O s
372 -2.320212 14 O s 43 -2.307418 2 N s
368 2.295294 14 O s 314 1.993253 12 N s
Vector 275 Occ=0.000000D+00 E= 3.345302D+00
MO Center= 3.2D-01, 7.2D-01, 4.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -3.963226 10 C s 194 3.649094 8 C s
198 -2.346198 8 C s 130 2.163338 5 C s
372 -2.162843 14 O s 126 1.859913 5 C s
314 1.865496 12 N s 281 -1.849820 11 C s
368 1.805805 14 O s 298 -1.756095 11 C dyy
Vector 276 Occ=0.000000D+00 E= 3.364585D+00
MO Center= 3.5D-01, 2.7D-01, 4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.413052 4 C s 43 -2.986613 2 N s
159 2.470388 6 C s 14 2.372025 1 O s
126 -2.378613 5 C s 314 2.109295 12 N s
176 1.935578 7 H s 93 -1.923554 4 C s
194 -1.822173 8 C s 45 1.555122 2 N py
Vector 277 Occ=0.000000D+00 E= 3.382015D+00
MO Center= 4.5D-01, 8.6D-01, 4.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.147802 6 C s 194 -6.190976 8 C s
281 -4.427399 11 C s 97 4.215020 4 C s
128 4.107936 5 C py 198 3.419659 8 C s
126 -3.373101 5 C s 99 -2.932028 4 C py
256 -2.866977 10 C s 157 -2.817976 6 C py
Vector 278 Occ=0.000000D+00 E= 3.406823D+00
MO Center= 5.4D-01, 6.2D-01, 6.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.006559 5 C s 159 -6.245055 6 C s
256 5.030659 10 C s 343 4.519623 13 O s
339 -3.376397 13 O s 259 3.093791 10 C pz
314 -3.086932 12 N s 257 2.939812 10 C px
194 2.847935 8 C s 200 2.825261 8 C py
Vector 279 Occ=0.000000D+00 E= 3.452941D+00
MO Center= 9.8D-01, 3.6D-01, 8.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.977045 6 C s 126 5.703143 5 C s
194 4.639512 8 C s 97 -3.538353 4 C s
252 -3.433242 10 C s 281 2.480739 11 C s
156 2.377479 6 C px 128 -2.337142 5 C py
158 2.164565 6 C pz 310 2.105814 12 N s
Vector 280 Occ=0.000000D+00 E= 3.468916D+00
MO Center= 8.2D-01, -4.3D-02, 6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.794386 6 C s 339 -2.771300 13 O s
97 2.598716 4 C s 101 -2.168589 4 C s
157 -1.845283 6 C py 343 1.838534 13 O s
212 -1.714015 8 C dyz 252 -1.667400 10 C s
161 1.576200 6 C py 368 1.581943 14 O s
Vector 281 Occ=0.000000D+00 E= 3.487912D+00
MO Center= 2.9D-01, 1.4D-01, 3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.851061 6 C s 97 2.740935 4 C s
252 -2.510427 10 C s 39 -2.045470 2 N s
68 2.004286 3 O s 126 -1.732681 5 C s
122 1.680244 5 C s 281 1.648806 11 C s
194 -1.623733 8 C s 266 -1.398938 10 C dxx
Vector 282 Occ=0.000000D+00 E= 3.516594D+00
MO Center= 4.9D-01, 1.7D-01, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.774098 11 C s 310 -3.326177 12 N s
194 -2.812934 8 C s 101 -2.623294 4 C s
159 2.571264 6 C s 254 -2.553549 10 C py
339 2.486814 13 O s 223 -2.303731 9 O s
209 -2.207246 8 C dxy 190 1.859113 8 C s
Vector 283 Occ=0.000000D+00 E= 3.525145D+00
MO Center= 6.4D-01, 4.2D-01, 5.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.374873 6 C s 252 -5.303390 10 C s
101 -4.360880 4 C s 97 2.908539 4 C s
39 -2.600147 2 N s 194 -2.178885 8 C s
314 2.067893 12 N s 170 -1.953300 6 C dxy
209 -1.950644 8 C dxy 195 -1.894692 8 C px
Vector 284 Occ=0.000000D+00 E= 3.545968D+00
MO Center= 1.0D-01, 9.9D-01, 2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.088581 5 C s 252 -3.653633 10 C s
281 3.461793 11 C s 100 -3.443902 4 C pz
98 -2.997170 4 C px 97 -2.786102 4 C s
129 -2.036607 5 C pz 389 -2.017806 15 H s
282 1.949854 11 C px 283 -1.745774 11 C py
Vector 285 Occ=0.000000D+00 E= 3.560554D+00
MO Center= 7.1D-01, 1.3D-01, 5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.317816 11 C s 97 -4.422084 4 C s
194 3.784434 8 C s 195 -3.243507 8 C px
252 -3.224768 10 C s 253 -3.128176 10 C px
256 -2.673435 10 C s 283 2.596894 11 C py
254 -2.377217 10 C py 198 2.265799 8 C s
Vector 286 Occ=0.000000D+00 E= 3.575975D+00
MO Center= 3.5D-01, 2.9D-01, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.486032 4 C s 126 -6.118820 5 C s
155 4.396136 6 C s 281 -4.349250 11 C s
128 3.570889 5 C py 194 -3.384190 8 C s
159 2.823149 6 C s 156 -2.604126 6 C px
256 -2.393975 10 C s 257 -2.398447 10 C px
Vector 287 Occ=0.000000D+00 E= 3.603850D+00
MO Center= 2.1D-01, 1.1D-01, 1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.044466 11 C s 97 -5.344319 4 C s
194 4.673701 8 C s 252 -3.246536 10 C s
99 3.030251 4 C py 283 2.786566 11 C py
155 -2.765640 6 C s 198 -2.468502 8 C s
257 2.176569 10 C px 159 -2.143678 6 C s
Vector 288 Occ=0.000000D+00 E= 3.632974D+00
MO Center= -6.1D-02, 5.5D-01, -2.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.925622 8 C s 252 -3.543158 10 C s
155 -2.859455 6 C s 314 2.726552 12 N s
253 -2.140863 10 C px 159 1.616009 6 C s
343 -1.573485 13 O s 99 1.518817 4 C py
256 -1.435483 10 C s 389 1.381192 15 H s
Vector 289 Occ=0.000000D+00 E= 3.641843D+00
MO Center= 5.1D-01, 7.8D-01, 6.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.836573 6 C s 161 -2.707271 6 C py
281 2.542252 11 C s 198 -2.387655 8 C s
159 2.284037 6 C s 126 -2.072789 5 C s
130 2.047593 5 C s 128 1.976162 5 C py
158 -1.809877 6 C pz 200 -1.782542 8 C py
Vector 290 Occ=0.000000D+00 E= 3.663859D+00
MO Center= 2.0D-01, 1.0D-02, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.948808 4 C s 281 -4.677862 11 C s
198 -3.059946 8 C s 99 -2.845959 4 C py
159 -2.242434 6 C s 196 2.250243 8 C py
130 2.225090 5 C s 194 2.231585 8 C s
157 2.075288 6 C py 283 -1.923570 11 C py
Vector 291 Occ=0.000000D+00 E= 3.678083D+00
MO Center= 1.3D-01, 2.6D-01, 2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.523995 10 C s 194 -5.937296 8 C s
281 -5.962356 11 C s 97 4.700196 4 C s
126 -3.288939 5 C s 155 3.196788 6 C s
254 2.426138 10 C py 172 -2.357030 6 C dyy
122 2.242673 5 C s 389 -2.194293 15 H s
Vector 292 Occ=0.000000D+00 E= 3.695566D+00
MO Center= 2.7D-01, 4.2D-01, 2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.832763 11 C s 176 -2.747786 7 H s
254 -2.692202 10 C py 314 -2.312098 12 N s
253 2.263026 10 C px 151 2.229760 6 C s
310 -2.168398 12 N s 122 -2.111303 5 C s
389 2.018740 15 H s 169 1.917566 6 C dxx
Vector 293 Occ=0.000000D+00 E= 3.730970D+00
MO Center= 4.3D-01, 3.3D-01, 4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.842491 4 C s 281 -4.628657 11 C s
252 4.008016 10 C s 159 -3.495645 6 C s
283 -3.459288 11 C py 126 -3.285068 5 C s
256 2.905858 10 C s 155 2.817910 6 C s
99 -2.609807 4 C py 267 2.599189 10 C dxy
Vector 294 Occ=0.000000D+00 E= 3.795950D+00
MO Center= -1.4D-01, 4.9D-01, -2.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 4.022297 15 H s 256 3.789895 10 C s
159 -3.613667 6 C s 143 -3.358926 5 C dyy
161 3.188934 6 C py 200 3.109644 8 C py
257 3.058443 10 C px 115 -2.447302 4 C dyz
283 -2.375486 11 C py 126 2.243820 5 C s
Vector 295 Occ=0.000000D+00 E= 3.807564D+00
MO Center= 4.6D-01, 9.0D-02, 4.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.767398 4 C s 194 -4.392592 8 C s
283 -4.189499 11 C py 99 -3.527132 4 C py
155 3.152528 6 C s 267 2.834466 10 C dxy
281 -2.551538 11 C s 156 -2.442178 6 C px
253 2.435163 10 C px 211 2.282213 8 C dyy
Vector 296 Occ=0.000000D+00 E= 3.818715D+00
MO Center= -7.4D-02, 5.1D-01, 1.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.463697 11 C s 155 3.095685 6 C s
176 3.004424 7 H s 198 2.959723 8 C s
151 -2.900280 6 C s 252 -2.744856 10 C s
126 -2.527898 5 C s 130 -2.230156 5 C s
99 2.193097 4 C py 97 -2.094870 4 C s
Vector 297 Occ=0.000000D+00 E= 3.860894D+00
MO Center= 2.3D-01, 6.4D-01, 2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.087443 6 C s 114 -2.595735 4 C dyy
283 2.564117 11 C py 159 -2.539890 6 C s
101 2.417975 4 C s 277 2.067999 11 C s
95 2.051662 4 C py 209 2.048716 8 C dxy
298 1.997198 11 C dyy 72 1.885737 3 O s
Vector 298 Occ=0.000000D+00 E= 3.913043D+00
MO Center= -1.0D-01, 3.0D-01, -3.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.102714 10 C s 281 -8.767284 11 C s
97 7.357914 4 C s 194 -6.960663 8 C s
126 -6.325302 5 C s 155 6.017930 6 C s
159 3.979313 6 C s 254 3.677593 10 C py
101 -3.031024 4 C s 128 2.837951 5 C py
Vector 299 Occ=0.000000D+00 E= 3.924572D+00
MO Center= 3.6D-01, -9.9D-02, 5.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.600568 10 C s 126 -3.638056 5 C s
281 -3.645498 11 C s 194 -3.024457 8 C s
97 2.813482 4 C s 389 -2.234371 15 H s
143 2.163264 5 C dyy 254 2.150137 10 C py
314 1.963220 12 N s 198 1.849966 8 C s
Vector 300 Occ=0.000000D+00 E= 3.952529D+00
MO Center= 1.0D+00, 1.5D+00, 1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.441701 8 C s 130 -2.803305 5 C s
101 2.181910 4 C s 126 1.970676 5 C s
159 -1.670118 6 C s 100 -1.551089 4 C pz
43 -1.480490 2 N s 257 -1.231346 10 C px
283 -1.133053 11 C py 102 1.097421 4 C px
Vector 301 Occ=0.000000D+00 E= 3.966346D+00
MO Center= 7.5D-01, 4.9D-01, 7.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.838264 6 C s 176 4.824544 7 H s
170 -4.747550 6 C dxy 281 -4.202175 11 C s
171 -3.681781 6 C dxz 126 -2.693734 5 C s
254 2.663108 10 C py 161 -2.413579 6 C py
209 -2.400078 8 C dxy 173 -2.291339 6 C dyz
Vector 302 Occ=0.000000D+00 E= 3.982434D+00
MO Center= 2.3D-01, 7.1D-01, 3.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.814802 5 C s 97 -6.816391 4 C s
155 -5.917826 6 C s 281 5.688106 11 C s
122 -5.170093 5 C s 143 -4.713425 5 C dyy
389 4.592887 15 H s 151 3.528179 6 C s
176 -3.431599 7 H s 252 -3.223919 10 C s
Vector 303 Occ=0.000000D+00 E= 4.005946D+00
MO Center= 9.1D-01, 1.8D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.670307 6 C s 155 3.517141 6 C s
126 -2.898531 5 C s 194 -2.771629 8 C s
281 -2.276421 11 C s 101 -2.131005 4 C s
252 2.052388 10 C s 97 1.806700 4 C s
170 1.692489 6 C dxy 209 1.664511 8 C dxy
Vector 304 Occ=0.000000D+00 E= 4.077757D+00
MO Center= 4.7D-01, 1.7D-01, 4.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.138611 4 C s 298 -4.011484 11 C dyy
97 -3.862805 4 C s 277 -3.488801 11 C s
151 3.132723 6 C s 281 3.124709 11 C s
114 2.830590 4 C dyy 172 2.660546 6 C dyy
198 2.612025 8 C s 176 -2.543828 7 H s
Vector 305 Occ=0.000000D+00 E= 4.129009D+00
MO Center= 8.4D-01, 4.2D-01, 7.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.966626 15 H s 252 -2.785911 10 C s
143 -2.601535 5 C dyy 209 2.436988 8 C dxy
171 2.381038 6 C dxz 176 -2.231667 7 H s
170 2.218995 6 C dxy 159 2.114118 6 C s
97 1.946706 4 C s 223 -1.840910 9 O s
Vector 306 Occ=0.000000D+00 E= 4.155371D+00
MO Center= 6.5D-01, 1.1D+00, 7.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.561099 4 C s 126 -3.439197 5 C s
256 3.193451 10 C s 252 -2.719203 10 C s
194 2.383444 8 C s 200 2.291577 8 C py
257 2.271350 10 C px 161 2.245083 6 C py
281 -2.060991 11 C s 93 -1.874860 4 C s
Vector 307 Occ=0.000000D+00 E= 4.216912D+00
MO Center= 1.0D+00, 1.6D+00, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.714308 6 C s 159 -5.837680 6 C s
126 -4.575460 5 C s 127 -4.574922 5 C px
157 4.558841 6 C py 198 -4.003329 8 C s
156 -3.695637 6 C px 99 -3.636106 4 C py
101 3.580574 4 C s 129 -3.302147 5 C pz
Vector 308 Occ=0.000000D+00 E= 4.253985D+00
MO Center= 1.0D+00, 5.7D-01, 9.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.276951 7 H s 159 3.834348 6 C s
171 -3.344690 6 C dxz 252 2.922975 10 C s
101 -2.831174 4 C s 155 -2.776748 6 C s
389 -2.673216 15 H s 281 -2.532261 11 C s
194 2.421571 8 C s 143 2.324898 5 C dyy
Vector 309 Occ=0.000000D+00 E= 4.310026D+00
MO Center= 1.4D-01, 5.5D-01, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 4.077774 11 C dyy 115 -3.419472 4 C dyz
209 3.022462 8 C dxy 170 2.877062 6 C dxy
281 2.861856 11 C s 151 -2.713841 6 C s
172 -2.657810 6 C dyy 198 2.635659 8 C s
277 2.627377 11 C s 266 -2.575975 10 C dxx
Vector 310 Occ=0.000000D+00 E= 4.401089D+00
MO Center= -5.5D-01, -1.0D+00, -6.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.258252 11 C py 99 2.855133 4 C py
198 -2.461051 8 C s 97 -2.180369 4 C s
253 -1.820334 10 C px 281 1.783491 11 C s
343 1.610763 13 O s 101 -1.587068 4 C s
317 -1.509940 12 N pz 372 -1.493691 14 O s
Vector 311 Occ=0.000000D+00 E= 4.437711D+00
MO Center= -7.9D-01, 7.4D-01, -8.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.820975 6 C s 101 -6.752887 4 C s
103 -3.415691 4 C py 131 -3.249801 5 C px
72 -2.712468 3 O s 104 -2.661148 4 C pz
45 2.473887 2 N py 133 -2.263442 5 C pz
130 -2.137363 5 C s 160 -1.990341 6 C px
Vector 312 Occ=0.000000D+00 E= 4.524820D+00
MO Center= -2.1D-02, 4.8D-01, 9.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.662127 11 C s 126 3.443881 5 C s
97 2.470104 4 C s 277 1.590377 11 C s
93 -1.258085 4 C s 223 1.224611 9 O s
249 1.161157 10 C px 132 1.134219 5 C py
176 -1.120083 7 H s 122 -1.018599 5 C s
Vector 313 Occ=0.000000D+00 E= 4.609746D+00
MO Center= -2.0D-01, -9.3D-01, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.904935 4 C s 198 2.683929 8 C s
389 -2.637396 15 H s 143 2.256308 5 C dyy
159 -1.980762 6 C s 176 1.966656 7 H s
97 1.950913 4 C s 103 1.804205 4 C py
252 -1.770231 10 C s 133 1.621801 5 C pz
Vector 314 Occ=0.000000D+00 E= 4.691483D+00
MO Center= -6.5D-01, 1.5D+00, -8.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.289312 2 N s 126 -2.005193 5 C s
252 1.839844 10 C s 101 1.805922 4 C s
122 1.694669 5 C s 114 -1.651024 4 C dyy
248 -1.609120 10 C s 93 -1.577364 4 C s
159 -1.393323 6 C s 298 1.387619 11 C dyy
Vector 315 Occ=0.000000D+00 E= 4.749080D+00
MO Center= 1.3D-01, -2.9D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.612829 15 H s 176 -3.132575 7 H s
143 -2.932227 5 C dyy 97 -2.534732 4 C s
171 2.307287 6 C dxz 310 -2.077274 12 N s
93 1.995564 4 C s 144 -1.680644 5 C dyz
122 -1.642026 5 C s 159 -1.643144 6 C s
Vector 316 Occ=0.000000D+00 E= 4.805379D+00
MO Center= -5.2D-01, 1.3D+00, -6.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.082075 5 C s 159 2.068086 6 C s
256 -1.560939 10 C s 298 -1.200530 11 C dyy
48 1.077961 2 N dxy 257 -1.064817 10 C px
54 -1.019981 2 N dxy 283 -0.956651 11 C py
99 -0.941089 4 C py 132 0.938355 5 C py
Vector 317 Occ=0.000000D+00 E= 4.828835D+00
MO Center= 8.9D-01, 6.1D-01, 1.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.284013 6 C s 194 1.663586 8 C s
389 1.425203 15 H s 177 -1.346242 7 H s
160 1.315871 6 C px 126 1.261110 5 C s
130 1.266148 5 C s 200 -1.220047 8 C py
201 -1.200684 8 C pz 176 -1.168463 7 H s
Vector 318 Occ=0.000000D+00 E= 4.853817D+00
MO Center= -2.6D-01, -5.1D-01, -7.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.493906 10 C s 256 2.406094 10 C s
281 -2.070607 11 C s 200 1.692155 8 C py
257 1.665457 10 C px 159 -1.552204 6 C s
283 1.329014 11 C py 310 -1.260393 12 N s
161 1.220916 6 C py 143 -1.170954 5 C dyy
Vector 319 Occ=0.000000D+00 E= 4.863973D+00
MO Center= -7.5D-01, 1.1D+00, -9.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.058790 10 C s 281 -2.447300 11 C s
126 -2.112104 5 C s 310 -1.543048 12 N s
155 1.509556 6 C s 39 1.342791 2 N s
128 1.059170 5 C py 389 -1.063748 15 H s
97 1.037525 4 C s 122 0.982546 5 C s
Vector 320 Occ=0.000000D+00 E= 4.897409D+00
MO Center= -4.1D-01, -1.7D+00, 2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.982414 11 C s 97 -3.249054 4 C s
252 -2.943647 10 C s 155 -2.505430 6 C s
126 1.684699 5 C s 254 -1.531176 10 C py
223 1.403386 9 O s 198 1.280417 8 C s
196 1.208868 8 C py 209 1.182982 8 C dxy
Vector 321 Occ=0.000000D+00 E= 4.995112D+00
MO Center= -4.9D-01, 5.7D-01, -4.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.256779 3 O s 310 2.235308 12 N s
45 -1.699469 2 N py 14 -1.655669 1 O s
281 -1.357616 11 C s 95 1.343588 4 C py
298 1.342780 11 C dyy 277 1.107444 11 C s
268 -1.090304 10 C dxz 97 1.084547 4 C s
Vector 322 Occ=0.000000D+00 E= 5.001458D+00
MO Center= -1.7D-01, -1.8D+00, 4.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.054562 13 O s 372 -2.178031 14 O s
317 -1.992641 12 N pz 315 -1.920318 12 N px
310 -1.484803 12 N s 314 -1.434369 12 N s
256 1.405441 10 C s 259 1.355879 10 C pz
97 1.281272 4 C s 328 -1.181246 12 N dyz
Vector 323 Occ=0.000000D+00 E= 5.021819D+00
MO Center= -5.5D-01, 1.5D+00, -9.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.393943 8 C s 130 -1.504058 5 C s
343 -1.474453 13 O s 14 -1.456397 1 O s
97 -1.372883 4 C s 317 1.098445 12 N pz
372 1.029496 14 O s 257 -0.969000 10 C px
159 0.957973 6 C s 161 0.946240 6 C py
Vector 324 Occ=0.000000D+00 E= 5.042840D+00
MO Center= -1.0D+00, 2.0D+00, -1.7D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -1.466453 10 C s 198 1.341836 8 C s
281 1.283165 11 C s 155 -1.203896 6 C s
7 1.054616 1 O px 44 -1.045312 2 N px
130 -0.989990 5 C s 126 0.927421 5 C s
65 0.854955 3 O px 3 -0.840457 1 O px
Vector 325 Occ=0.000000D+00 E= 5.045341D+00
MO Center= -4.9D-01, -7.5D-01, -1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -5.048995 10 C s 198 4.672647 8 C s
257 -4.072518 10 C px 259 -3.477520 10 C pz
372 2.933601 14 O s 159 2.862190 6 C s
315 2.840384 12 N px 72 2.575925 3 O s
45 -2.523676 2 N py 14 -2.479046 1 O s
Vector 326 Occ=0.000000D+00 E= 5.056243D+00
MO Center= -6.7D-01, -6.7D-01, -2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.176547 6 C s 198 -2.145311 8 C s
200 -1.997123 8 C py 281 -1.653248 11 C s
314 1.625916 12 N s 130 1.477897 5 C s
160 1.249429 6 C px 258 1.249073 10 C py
43 -1.179471 2 N s 14 1.169091 1 O s
Vector 327 Occ=0.000000D+00 E= 5.058365D+00
MO Center= -6.2D-01, -1.9D+00, -3.3D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.574685 6 C s 256 -2.424035 10 C s
257 -2.118841 10 C px 97 1.636083 4 C s
200 -1.576226 8 C py 14 1.544226 1 O s
281 -1.526613 11 C s 287 1.409098 11 C py
283 -1.326585 11 C py 45 1.299914 2 N py
Vector 328 Occ=0.000000D+00 E= 5.073889D+00
MO Center= -1.4D-01, -6.8D-01, 1.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.552367 8 C s 130 -2.348595 5 C s
314 -2.145397 12 N s 43 -1.988976 2 N s
281 -1.958253 11 C s 101 1.813657 4 C s
159 -1.670552 6 C s 97 1.594080 4 C s
194 -1.395612 8 C s 72 1.259106 3 O s
Vector 329 Occ=0.000000D+00 E= 5.089535D+00
MO Center= -5.1D-01, 1.2D+00, -8.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.158301 8 C s 101 3.330041 4 C s
256 -3.147101 10 C s 130 -3.119973 5 C s
257 -2.291114 10 C px 43 2.180255 2 N s
259 -2.121109 10 C pz 57 1.984362 2 N dyz
115 -1.869640 4 C dyz 102 1.759806 4 C px
Vector 330 Occ=0.000000D+00 E= 5.115917D+00
MO Center= 1.3D+00, -8.7D-01, 7.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.506116 6 C s 201 -1.932952 8 C pz
257 -1.713376 10 C px 200 -1.515035 8 C py
256 -1.482212 10 C s 161 -1.460470 6 C py
314 -1.419680 12 N s 198 -1.283852 8 C s
122 -1.183869 5 C s 222 1.170610 9 O pz
Vector 331 Occ=0.000000D+00 E= 5.151381D+00
MO Center= 8.5D-01, 1.2D+00, 9.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.567474 5 C dyy 151 -2.143219 6 C s
169 -1.971902 6 C dxx 171 -1.923131 6 C dxz
122 1.806152 5 C s 314 -1.798297 12 N s
256 1.622145 10 C s 152 1.597064 6 C px
259 1.573962 10 C pz 343 1.487069 13 O s
Vector 332 Occ=0.000000D+00 E= 5.197047D+00
MO Center= -2.8D-01, -1.4D+00, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.208805 12 N s 314 -5.733903 12 N s
281 -3.883315 11 C s 155 3.440001 6 C s
126 -3.211252 5 C s 39 3.026701 2 N s
194 -2.759836 8 C s 43 -2.733313 2 N s
343 2.450266 13 O s 248 -2.279019 10 C s
Vector 333 Occ=0.000000D+00 E= 5.239282D+00
MO Center= -5.0D-01, 1.3D+00, -7.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.480518 2 N s 281 -3.378059 11 C s
93 -3.305793 4 C s 43 -3.286330 2 N s
126 -3.296219 5 C s 114 -2.721122 4 C dyy
252 2.570734 10 C s 100 2.370323 4 C pz
159 2.342820 6 C s 279 2.166636 11 C py
Vector 334 Occ=0.000000D+00 E= 5.356700D+00
MO Center= 5.1D-01, -1.5D+00, 5.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 3.598054 10 C s 200 3.141960 8 C py
159 -2.827642 6 C s 161 2.767236 6 C py
257 2.771379 10 C px 155 2.520748 6 C s
201 1.876692 8 C pz 126 -1.778844 5 C s
196 -1.732200 8 C py 157 -1.687027 6 C py
Vector 335 Occ=0.000000D+00 E= 5.431808D+00
MO Center= -2.7D-01, -1.8D+00, 4.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 2.432642 12 N dxz 198 1.802047 8 C s
312 -1.624919 12 N py 155 -1.526476 6 C s
327 -1.369829 12 N dyy 57 -1.308694 2 N dyz
268 -1.282154 10 C dxz 101 1.259771 4 C s
254 -1.199554 10 C py 194 1.136443 8 C s
Vector 336 Occ=0.000000D+00 E= 5.464869D+00
MO Center= -6.0D-02, 3.1D-02, -2.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.389717 2 N dyz 155 -2.263695 6 C s
126 2.135481 5 C s 267 2.063849 10 C dxy
196 2.044249 8 C py 328 1.682624 12 N dyz
277 1.597557 11 C s 270 1.577657 10 C dyz
100 -1.534787 4 C pz 253 1.535880 10 C px
Vector 337 Occ=0.000000D+00 E= 5.472766D+00
MO Center= -1.8D-01, 1.6D-01, -2.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.852284 11 C py 57 2.520207 2 N dyz
97 -2.455880 4 C s 253 -2.295208 10 C px
281 2.155335 11 C s 99 2.128595 4 C py
161 1.874849 6 C py 267 -1.802898 10 C dxy
279 1.749906 11 C py 256 1.731011 10 C s
Vector 338 Occ=0.000000D+00 E= 5.479717D+00
MO Center= -9.3D-01, 1.6D+00, -1.4D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.623845 4 C dyz 56 -2.047912 2 N dyy
58 1.912343 2 N dzz 281 -1.493794 11 C s
113 1.478961 4 C dxz 55 1.353240 2 N dxz
116 1.317068 4 C dzz 8 -1.194310 1 O py
122 -1.181723 5 C s 42 1.145608 2 N pz
Vector 339 Occ=0.000000D+00 E= 6.341047D+00
MO Center= -5.8D-01, -1.8D+00, 1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 2.309409 10 C s 310 2.254906 12 N s
198 -2.019664 8 C s 314 -1.908056 12 N s
306 -1.835170 12 N s 326 -1.503715 12 N dxz
329 -1.399678 12 N dzz 324 -1.372410 12 N dxx
257 1.323712 10 C px 259 1.202554 10 C pz
Vector 340 Occ=0.000000D+00 E= 6.348026D+00
MO Center= 8.9D-01, -2.0D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 2.300190 8 C s 176 2.108144 7 H s
209 -2.032056 8 C dxy 171 -1.842975 6 C dxz
208 1.768671 8 C dxx 39 -1.607020 2 N s
191 1.534014 8 C px 220 1.519277 9 O px
169 -1.431588 6 C dxx 122 1.412770 5 C s
Vector 341 Occ=0.000000D+00 E= 6.381317D+00
MO Center= 3.2D-01, 8.1D-01, -3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.341535 8 C dxy 171 1.604819 6 C dxz
191 -1.588396 8 C px 176 -1.557710 7 H s
115 -1.500993 4 C dyz 66 1.432428 3 O py
56 1.412679 2 N dyy 298 1.368781 11 C dyy
314 1.321961 12 N s 39 -1.310673 2 N s
Vector 342 Occ=0.000000D+00 E= 6.437902D+00
MO Center= -1.1D+00, 2.2D+00, -1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.956782 2 N py 99 -1.659340 4 C py
14 1.628283 1 O s 38 1.523348 2 N pz
41 1.512324 2 N py 9 1.369545 1 O pz
72 -1.322398 3 O s 68 -1.294229 3 O s
10 1.283542 1 O s 66 1.268416 3 O py
Vector 343 Occ=0.000000D+00 E= 6.440373D+00
MO Center= -3.8D-01, -2.7D+00, 6.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 2.035159 12 N pz 343 -1.775115 13 O s
307 1.663586 12 N px 313 1.490347 12 N pz
328 -1.469260 12 N dyz 372 1.439038 14 O s
338 1.394502 13 O pz 368 1.315535 14 O s
325 -1.284267 12 N dxy 339 -1.243952 13 O s
Vector 344 Occ=0.000000D+00 E= 6.726811D+00
MO Center= -1.1D+00, 2.3D+00, -1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.443649 11 C s 19 -1.291942 1 O dxy
78 -0.838838 3 O dxz 159 0.804246 6 C s
252 -0.729559 10 C s 99 0.656742 4 C py
126 -0.639350 5 C s 25 0.627640 1 O dxy
101 -0.574796 4 C s 22 0.552853 1 O dyz
Vector 345 Occ=0.000000D+00 E= 6.740729D+00
MO Center= -3.6D-01, -2.8D+00, 7.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.120980 4 C s 155 1.059827 6 C s
283 -1.056382 11 C py 194 -1.039974 8 C s
256 0.806002 10 C s 351 -0.791000 13 O dyz
347 0.700719 13 O dxx 252 -0.684145 10 C s
377 -0.682746 14 O dxy 253 0.675342 10 C px
Vector 346 Occ=0.000000D+00 E= 6.755232D+00
MO Center= -9.9D-01, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.991391 3 O dxz 19 -0.896218 1 O dxy
39 0.731760 2 N s 198 -0.732993 8 C s
281 -0.730280 11 C s 99 -0.710936 4 C py
130 0.637069 5 C s 20 0.616519 1 O dxz
101 0.522284 4 C s 84 -0.515280 3 O dxz
Vector 347 Occ=0.000000D+00 E= 6.778784D+00
MO Center= -4.3D-01, -2.6D+00, 4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.927214 4 C s 281 -1.465877 11 C s
283 -1.316429 11 C py 103 1.050630 4 C py
101 0.946525 4 C s 99 -0.874809 4 C py
253 0.823399 10 C px 377 -0.791401 14 O dxy
198 0.656643 8 C s 200 -0.636493 8 C py
Vector 348 Occ=0.000000D+00 E= 6.799811D+00
MO Center= 2.0D+00, -1.3D+00, 9.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.069866 9 O dyz 232 -0.867778 9 O dxy
343 -0.755818 13 O s 236 0.682165 9 O dzz
281 0.673338 11 C s 252 -0.650828 10 C s
283 0.654008 11 C py 99 0.601665 4 C py
241 -0.586663 9 O dyz 97 -0.583297 4 C s
Vector 349 Occ=0.000000D+00 E= 6.819951D+00
MO Center= -9.1D-01, 1.9D+00, -1.4D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.643242 2 N s 101 -1.114798 4 C s
159 1.038251 6 C s 281 -1.001094 11 C s
99 -0.970191 4 C py 78 -0.943978 3 O dxz
314 -0.802942 12 N s 103 -0.767491 4 C py
72 -0.688388 3 O s 132 0.659951 5 C py
Vector 350 Occ=0.000000D+00 E= 6.828829D+00
MO Center= -6.0D-01, -1.6D+00, 1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.038417 12 N s 194 -1.216913 8 C s
159 1.210486 6 C s 256 -1.205568 10 C s
380 0.990345 14 O dyz 281 -0.915825 11 C s
348 -0.881844 13 O dxy 101 -0.832678 4 C s
343 -0.820900 13 O s 254 0.806070 10 C py
Vector 351 Occ=0.000000D+00 E= 6.836947D+00
MO Center= -7.6D-01, -1.6D+00, -7.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.260929 12 N pz 99 -1.001090 4 C py
343 -1.004542 13 O s 368 1.005869 14 O s
311 0.978631 12 N px 339 -0.967154 13 O s
380 -0.968983 14 O dyz 281 -0.931395 11 C s
97 0.921408 4 C s 126 0.869961 5 C s
Vector 352 Occ=0.000000D+00 E= 6.839917D+00
MO Center= -7.7D-01, 5.2D-01, -9.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.397738 2 N py 68 -1.175509 3 O s
256 1.137971 10 C s 252 1.046780 10 C s
10 1.016962 1 O s 314 -0.846166 12 N s
348 0.837775 13 O dxy 42 0.826211 2 N pz
259 0.788758 10 C pz 99 -0.761982 4 C py
Vector 353 Occ=0.000000D+00 E= 6.861911D+00
MO Center= 2.2D+00, -1.2D+00, 1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.507793 8 C dxy 314 -1.329170 12 N s
212 1.086144 8 C dyz 233 1.075353 9 O dxz
235 1.068012 9 O dyz 170 1.006798 6 C dxy
266 -1.011005 10 C dxx 298 0.972674 11 C dyy
248 -0.951583 10 C s 126 0.916398 5 C s
Vector 354 Occ=0.000000D+00 E= 6.933105D+00
MO Center= -1.0D+00, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.494782 11 C s 77 1.318599 3 O dxy
99 1.075424 4 C py 126 -0.977666 5 C s
83 -0.955093 3 O dxy 283 0.842809 11 C py
20 0.815557 1 O dxz 54 -0.637416 2 N dxy
26 -0.613516 1 O dxz 80 -0.605188 3 O dyz
Vector 355 Occ=0.000000D+00 E= 6.947951D+00
MO Center= -3.5D-01, -2.8D+00, 7.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.353509 11 C py 97 1.328056 4 C s
253 0.872018 10 C px 194 -0.856553 8 C s
348 0.831148 13 O dxy 252 -0.759841 10 C s
352 0.711977 13 O dzz 380 0.648261 14 O dyz
155 0.638964 6 C s 99 -0.634465 4 C py
Vector 356 Occ=0.000000D+00 E= 6.968704D+00
MO Center= -9.9D-01, 1.7D+00, -1.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.507817 4 C s 126 -1.479668 5 C s
281 -1.309944 11 C s 77 1.050806 3 O dxy
252 0.853888 10 C s 159 0.794082 6 C s
83 -0.723763 3 O dxy 19 -0.680904 1 O dxy
20 -0.666955 1 O dxz 98 0.657740 4 C px
Vector 357 Occ=0.000000D+00 E= 6.988014D+00
MO Center= -7.3D-01, -2.2D+00, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.167154 11 C s 252 -2.738722 10 C s
155 -1.569239 6 C s 254 -1.493950 10 C py
126 1.467025 5 C s 97 -1.214620 4 C s
253 1.174793 10 C px 196 1.127627 8 C py
282 0.844487 11 C px 283 -0.838113 11 C py
Vector 358 Occ=0.000000D+00 E= 7.032394D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -1.095248 9 O dyz 233 1.029733 9 O dxz
241 0.812757 9 O dyz 239 -0.755582 9 O dxz
231 -0.746959 9 O dxx 254 -0.699847 10 C py
159 0.694177 6 C s 253 -0.696746 10 C px
281 0.649299 11 C s 212 0.551308 8 C dyz
Vector 359 Occ=0.000000D+00 E= 7.040178D+00
MO Center= -1.1D+00, 2.4D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.243143 3 O dyz 155 -1.078697 6 C s
41 -1.013312 2 N py 22 -0.871477 1 O dyz
86 -0.864984 3 O dyz 10 -0.791831 1 O s
68 0.757933 3 O s 99 0.761110 4 C py
42 -0.733414 2 N pz 97 -0.663000 4 C s
Vector 360 Occ=0.000000D+00 E= 7.046830D+00
MO Center= -4.8D-01, -2.8D+00, 5.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.331688 11 C s 97 -1.108890 4 C s
349 -0.954194 13 O dxz 252 -0.924848 10 C s
313 0.876453 12 N pz 378 0.787420 14 O dxz
339 -0.746577 13 O s 368 0.731700 14 O s
99 0.710618 4 C py 194 0.699175 8 C s
Vector 361 Occ=0.000000D+00 E= 7.178127D+00
MO Center= -6.0D-01, -2.0D+00, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.554654 12 N s 314 -1.489749 12 N s
281 1.471876 11 C s 312 -1.350751 12 N py
256 1.261334 10 C s 39 -1.045495 2 N s
254 -1.041333 10 C py 99 0.985357 4 C py
377 -0.975327 14 O dxy 383 0.945927 14 O dxy
Vector 362 Occ=0.000000D+00 E= 7.182642D+00
MO Center= -9.8D-01, 1.6D+00, -1.4D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.356098 4 C s 39 2.315714 2 N s
283 1.888654 11 C py 43 1.611295 2 N s
252 1.570530 10 C s 100 1.528486 4 C pz
42 1.265671 2 N pz 41 -1.194538 2 N py
80 -1.040505 3 O dyz 57 1.008433 2 N dyz
Vector 363 Occ=0.000000D+00 E= 7.275383D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.360479 6 C s 155 -2.021258 6 C s
211 -1.746557 8 C dyy 223 1.578469 9 O s
209 1.338681 8 C dxy 151 1.272352 6 C s
256 -1.245932 10 C s 200 -1.183046 8 C py
210 1.158747 8 C dxz 101 -1.140780 4 C s
Vector 364 Occ=0.000000D+00 E= 7.285680D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.970713 9 O s 252 -4.079442 10 C s
155 -3.010627 6 C s 195 -2.958078 8 C px
208 -2.638820 8 C dxx 194 2.363114 8 C s
126 2.209464 5 C s 224 -2.207062 9 O px
196 2.105166 8 C py 225 1.982044 9 O py
Vector 365 Occ=0.000000D+00 E= 7.382599D+00
MO Center= -9.6D-01, 2.4D+00, -1.6D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.578952 3 O s 10 2.846278 1 O s
43 2.503997 2 N s 198 2.226102 8 C s
256 -2.174928 10 C s 70 -1.759974 3 O py
281 -1.627098 11 C s 39 -1.617841 2 N s
101 1.436852 4 C s 35 -1.415669 2 N s
Vector 366 Occ=0.000000D+00 E= 7.385072D+00
MO Center= -5.2D-01, -2.6D+00, 5.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.236591 14 O s 339 3.082124 13 O s
314 2.760993 12 N s 155 2.209719 6 C s
126 -1.881004 5 C s 312 1.876412 12 N py
198 -1.666490 8 C s 194 -1.523686 8 C s
310 -1.478630 12 N s 306 -1.370402 12 N s
Vector 367 Occ=0.000000D+00 E= 7.431365D+00
MO Center= -5.8D-01, -2.1D+00, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.928156 13 O s 368 -3.882692 14 O s
313 -2.663301 12 N pz 311 -2.425413 12 N px
68 1.685978 3 O s 10 -1.292842 1 O s
41 -1.214384 2 N py 342 -1.183173 13 O pz
252 1.165887 10 C s 369 -1.159530 14 O px
Vector 368 Occ=0.000000D+00 E= 7.450618D+00
MO Center= -1.0D+00, 1.6D+00, -1.6D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.080294 1 O s 68 -4.039447 3 O s
99 -3.501100 4 C py 41 3.445269 2 N py
281 -3.253204 11 C s 97 2.723212 4 C s
42 2.615175 2 N pz 283 -2.452214 11 C py
13 1.782009 1 O pz 155 1.756447 6 C s
Vector 369 Occ=0.000000D+00 E= 8.567213D+00
MO Center= -3.8D-01, 1.3D-01, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.406288 11 C s 281 3.400114 11 C s
97 3.368169 4 C s 93 3.333484 4 C s
248 2.841729 10 C s 43 -2.480929 2 N s
252 2.444149 10 C s 289 -2.305007 11 C dxx
294 -2.307564 11 C dzz 292 -2.230673 11 C dyy
Vector 370 Occ=0.000000D+00 E= 8.647636D+00
MO Center= 7.5D-01, 1.2D+00, 9.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.831926 5 C s 151 4.439413 6 C s
155 4.044677 6 C s 126 3.526669 5 C s
159 -2.469941 6 C s 101 2.448984 4 C s
137 -2.145465 5 C dyy 139 -2.139228 5 C dzz
168 -2.144821 6 C dzz 134 -2.128069 5 C dxx
Vector 371 Occ=0.000000D+00 E= 8.798723D+00
MO Center= -2.9D-02, 1.5D-01, 2.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.725468 4 C s 252 -5.667078 10 C s
248 -4.264005 10 C s 93 4.109754 4 C s
314 3.159145 12 N s 43 -2.422120 2 N s
260 2.180731 10 C dxx 265 2.181975 10 C dzz
263 2.169881 10 C dyy 105 -2.137284 4 C dxx
Vector 372 Occ=0.000000D+00 E= 8.850130D+00
MO Center= 1.4D+00, -3.1D-01, 8.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.596313 8 C s 190 5.712396 8 C s
198 -3.216960 8 C s 202 -2.943636 8 C dxx
205 -2.923976 8 C dyy 207 -2.913232 8 C dzz
159 -2.654014 6 C s 208 -2.638502 8 C dxx
211 -2.531006 8 C dyy 213 -2.533154 8 C dzz
Vector 373 Occ=0.000000D+00 E= 8.948584D+00
MO Center= 7.8D-01, 8.8D-01, 8.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.168618 6 C s 126 -6.415458 5 C s
159 -4.731816 6 C s 194 -3.640460 8 C s
151 3.540527 6 C s 122 -3.284145 5 C s
256 2.416009 10 C s 281 2.356217 11 C s
101 2.216972 4 C s 169 -2.179805 6 C dxx
Vector 374 Occ=0.000000D+00 E= 9.015817D+00
MO Center= -2.1D-01, 2.4D-01, -7.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.422728 11 C s 97 -8.340072 4 C s
252 -6.963415 10 C s 126 4.350714 5 C s
277 3.461046 11 C s 155 -3.337404 6 C s
43 2.889050 2 N s 93 -2.838906 4 C s
194 2.766716 8 C s 248 -2.771834 10 C s
Vector 375 Occ=0.000000D+00 E= 1.270633D+01
MO Center= -7.6D-01, 9.3D-01, -8.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.110950 2 N s 35 5.885458 2 N s
306 -3.554332 12 N s 310 -3.566714 12 N s
47 -2.784298 2 N dxx 50 -2.763228 2 N dyy
52 -2.774175 2 N dzz 198 2.284262 8 C s
53 -2.268939 2 N dxx 56 -2.266204 2 N dyy
Vector 376 Occ=0.000000D+00 E= 1.271729D+01
MO Center= -5.0D-01, -1.2D+00, -2.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.257894 12 N s 306 5.835781 12 N s
39 4.061231 2 N s 35 3.461204 2 N s
318 -2.770284 12 N dxx 321 -2.781324 12 N dyy
323 -2.771469 12 N dzz 256 2.522192 10 C s
324 -2.304545 12 N dxx 327 -2.301729 12 N dyy
Vector 377 Occ=0.000000D+00 E= 1.779258D+01
MO Center= 1.7D-01, -1.1D+00, 1.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.755159 12 N s 223 -4.425213 9 O s
219 -4.189186 9 O s 364 3.962638 14 O s
43 -3.746324 2 N s 368 3.534155 14 O s
339 3.276586 13 O s 335 3.257421 13 O s
6 -2.819286 1 O s 343 -2.793415 13 O s
Vector 378 Occ=0.000000D+00 E= 1.781322D+01
MO Center= 6.1D-01, -1.8D+00, 6.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.045574 12 N s 223 5.168012 9 O s
219 4.827422 9 O s 364 3.922473 14 O s
335 3.769734 13 O s 368 3.765536 14 O s
339 3.447865 13 O s 372 -3.185095 14 O s
43 3.153740 2 N s 343 -3.001036 13 O s
Vector 379 Occ=0.000000D+00 E= 1.783664D+01
MO Center= -1.5D-01, 1.2D+00, -9.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.164344 2 N s 101 -5.176584 4 C s
6 4.816560 1 O s 10 4.664894 1 O s
159 4.418420 6 C s 223 -4.268533 9 O s
64 4.080343 3 O s 68 3.921930 3 O s
219 -3.935969 9 O s 72 -3.866317 3 O s
Vector 380 Occ=0.000000D+00 E= 1.801286D+01
MO Center= -8.5D-01, 8.4D-01, -9.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.417390 3 O s 14 -5.306148 1 O s
68 -5.273792 3 O s 64 -4.629982 3 O s
10 4.537828 1 O s 343 4.148659 13 O s
6 3.987610 1 O s 159 -3.841086 6 C s
45 -3.775275 2 N py 372 -3.735598 14 O s
Vector 381 Occ=0.000000D+00 E= 1.803531D+01
MO Center= -6.4D-01, -1.1D+00, -7.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.795486 13 O s 372 -5.936652 14 O s
339 -5.331543 13 O s 72 -4.825017 3 O s
368 4.687665 14 O s 335 -4.544067 13 O s
14 4.260222 1 O s 364 4.051786 14 O s
198 -3.880953 8 C s 317 -3.875253 12 N pz
Vector 382 Occ=0.000000D+00 E= 3.490088D+01
MO Center= 7.1D-01, 6.6D-01, 7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.465287 4 C s 159 -4.480908 6 C s
155 4.278038 6 C s 151 3.670072 6 C s
314 -3.507300 12 N s 126 3.399959 5 C s
194 3.327829 8 C s 122 3.144866 5 C s
147 -2.705208 6 C s 43 -2.651760 2 N s
Vector 383 Occ=0.000000D+00 E= 3.563279D+01
MO Center= 3.0D-01, -3.5D-01, 1.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.149068 8 C s 277 -4.896883 11 C s
281 -4.920309 11 C s 252 -3.497396 10 C s
273 3.133551 11 C s 190 3.003481 8 C s
198 -2.902792 8 C s 186 -2.739142 8 C s
211 -2.295140 8 C dyy 130 2.124187 5 C s
Vector 384 Occ=0.000000D+00 E= 3.573381D+01
MO Center= 5.3D-01, 6.4D-01, 5.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -5.823467 8 C s 126 5.367475 5 C s
198 4.635273 8 C s 122 3.939428 5 C s
281 -3.373437 11 C s 118 -3.004085 5 C s
190 -2.991899 8 C s 130 -2.872229 5 C s
159 2.880209 6 C s 252 2.768813 10 C s
Vector 385 Occ=0.000000D+00 E= 3.586266D+01
MO Center= 8.6D-01, 4.3D-01, 8.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.988104 6 C s 159 -5.380494 6 C s
126 -4.968895 5 C s 252 -4.667679 10 C s
151 3.701352 6 C s 194 -3.475554 8 C s
147 -3.351531 6 C s 248 -3.152796 10 C s
101 2.760468 4 C s 169 -2.673688 6 C dxx
Vector 386 Occ=0.000000D+00 E= 3.613164D+01
MO Center= -1.8D-01, 5.7D-01, -7.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.442574 4 C s 252 -5.119310 10 C s
93 4.822902 4 C s 89 -3.704568 4 C s
43 -3.240720 2 N s 248 -3.229617 10 C s
111 -2.568764 4 C dxx 116 -2.470706 4 C dzz
114 -2.373388 4 C dyy 244 2.351492 10 C s
Vector 387 Occ=0.000000D+00 E= 3.646562D+01
MO Center= 6.5D-03, 3.1D-01, 1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.267060 11 C s 97 -6.874252 4 C s
252 -6.537792 10 C s 126 4.473074 5 C s
248 -3.411075 10 C s 277 3.373150 11 C s
194 3.320570 8 C s 155 -3.119518 6 C s
122 3.083396 5 C s 93 -2.863142 4 C s
Vector 388 Occ=0.000000D+00 E= 5.107868D+01
MO Center= -6.8D-01, 2.4D-01, -6.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.219520 2 N s 310 -5.296691 12 N s
35 4.204406 2 N s 306 -3.576150 12 N s
31 -3.427246 2 N s 198 2.936583 8 C s
302 2.920049 12 N s 256 -2.660981 10 C s
53 -2.095827 2 N dxx 58 -2.072818 2 N dzz
Vector 389 Occ=0.000000D+00 E= 5.116548D+01
MO Center= -5.9D-01, -4.8D-01, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.441850 12 N s 39 5.748880 2 N s
306 4.143946 12 N s 35 3.504064 2 N s
302 -3.432578 12 N s 31 -2.925291 2 N s
256 2.561209 10 C s 327 -2.187333 12 N dyy
324 -2.108658 12 N dxx 329 -2.059285 12 N dzz
Vector 390 Occ=0.000000D+00 E= 6.750810D+01
MO Center= -4.3D-01, -1.5D+00, -2.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.609275 12 N s 368 4.535581 14 O s
43 -3.791429 2 N s 339 3.614395 13 O s
372 -3.612115 14 O s 364 3.378862 14 O s
343 -3.250998 13 O s 223 -2.846869 9 O s
256 -2.834184 10 C s 360 -2.807120 14 O s
Vector 391 Occ=0.000000D+00 E= 6.753975D+01
MO Center= 1.3D+00, -1.4D+00, 7.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.564411 9 O s 314 5.295536 12 N s
219 4.090122 9 O s 43 3.572832 2 N s
215 -3.505438 9 O s 198 3.477035 8 C s
343 -2.918414 13 O s 339 2.846039 13 O s
368 2.454491 14 O s 155 -2.427781 6 C s
Vector 392 Occ=0.000000D+00 E= 6.771672D+01
MO Center= -3.9D-01, 1.1D+00, -1.1D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.167032 2 N s 101 -5.651319 4 C s
10 4.944828 1 O s 159 4.756850 6 C s
14 -4.129482 1 O s 72 -3.929347 3 O s
223 -3.819251 9 O s 68 3.786713 3 O s
6 3.458541 1 O s 103 -3.290022 4 C py
Vector 393 Occ=0.000000D+00 E= 6.834727D+01
MO Center= -7.6D-01, 5.1D-01, -7.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.022679 3 O s 14 -5.414012 1 O s
68 -5.349841 3 O s 343 5.219500 13 O s
159 -4.697383 6 C s 372 -4.585002 14 O s
10 4.194397 1 O s 45 -4.068841 2 N py
339 -4.045054 13 O s 368 3.494304 14 O s
Vector 394 Occ=0.000000D+00 E= 6.846389D+01
MO Center= -6.3D-01, -6.8D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.407314 13 O s 372 -6.285444 14 O s
72 -6.076102 3 O s 339 -5.385267 13 O s
14 5.200416 1 O s 368 4.488949 14 O s
68 4.462864 3 O s 198 -4.414326 8 C s
317 -4.241787 12 N pz 45 4.027597 2 N py
center of mass
--------------
x = -0.02198382 y = -0.03935654 z = -0.02893245
moments of inertia (a.u.)
------------------
3428.874809975686 287.852704546759 -633.355857161098
287.852704546759 1646.382005740225 826.106859801452
-633.355857161098 826.106859801452 3410.733375445842
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.553770 0.143533 0.143533 0.266705
1 0 1 0 1.228759 0.516116 0.516116 0.196527
1 0 0 1 0.819042 0.348295 0.348295 0.122452
2 2 0 0 -55.865000 -235.490045 -235.490045 415.115089
2 1 1 0 2.782635 70.207244 70.207244 -137.631853
2 1 0 1 -3.064833 -163.770884 -163.770884 324.476936
2 0 2 0 -63.185217 -689.209365 -689.209365 1315.233513
2 0 1 1 8.025380 205.871697 205.871697 -403.718015
2 0 0 2 -56.454009 -240.551016 -240.551016 424.648023
Line search:
step= 1.00 grad=-3.4D-06 hess= 1.6D-06 energy= -714.572676 mode=accept
new step= 1.00 predicted energy= -714.572676
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 -1.40739952 1.58653199 -2.33918063
2 N 7.0000 -0.91208026 2.11895926 -1.36973948
3 O 8.0000 -0.72617932 3.30838768 -1.21237646
4 C 6.0000 -0.51153926 1.24367205 -0.27948753
5 C 6.0000 0.36284031 1.73762723 0.77963481
6 C 6.0000 1.30805746 0.90825583 1.24670508
7 H 1.0000 2.08962836 1.24868054 1.91250362
8 C 6.0000 1.44485429 -0.51062858 0.79968912
9 O 8.0000 2.36926780 -1.20559477 1.09910372
10 C 6.0000 0.18441016 -1.03935198 0.08915688
11 C 6.0000 -0.55952159 -0.07145745 -0.37398539
12 N 7.0000 -0.34455966 -2.35420069 0.46440108
13 O 8.0000 0.16660411 -2.91296126 1.40586077
14 O 8.0000 -1.25928307 -2.76353525 -0.21726039
15 H 1.0000 0.32929695 2.79067731 1.03020995
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 749.8770614822
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2667048473 0.1965269417 0.1224517567
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 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 : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37874E-06
Largest S eigenvalue : 5.45534E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.38D-06 1.64D-06 5.46D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Time after variat. SCF: 2498.2
Time prior to 1st pass: 2498.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250246
Stack Space remaining (MW): 62.26 62256748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -714.5726760962 -1.46D+03 3.28D-06 2.82D-07 2529.9
d= 0,ls=0.0,diis 2 -714.5726758829 2.13D-07 2.38D-06 2.08D-06 2561.4
Total DFT energy = -714.572675882893
One electron energy = -2462.031282755597
Coulomb energy = 1086.652807001641
Exchange-Corr. energy = -89.071261611108
Nuclear repulsion energy = 749.877061482171
Numeric. integr. density = 92.000004195553
Total iterative time = 63.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.928425D+01
MO Center= -7.3D-01, 3.3D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552764 3 O s 60 0.464465 3 O s
72 -0.049761 3 O s 68 0.037803 3 O s
43 0.036592 2 N s 101 -0.034434 4 C s
159 0.030743 6 C s
Vector 2 Occ=2.000000D+00 E=-1.928248D+01
MO Center= -1.4D+00, 1.6D+00, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552757 1 O s 2 0.464503 1 O s
14 -0.041649 1 O s 10 0.036448 1 O s
43 0.032347 2 N s
Vector 3 Occ=2.000000D+00 E=-1.927783D+01
MO Center= 1.7D-01, -2.9D+00, 1.4D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552738 13 O s 331 0.464463 13 O s
343 -0.047877 13 O s 339 0.037411 13 O s
314 0.036169 12 N s
Vector 4 Occ=2.000000D+00 E=-1.927772D+01
MO Center= 2.4D+00, -1.2D+00, 1.1D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552724 9 O s 215 0.464528 9 O s
223 0.037642 9 O s
Vector 5 Occ=2.000000D+00 E=-1.927541D+01
MO Center= -1.3D+00, -2.8D+00, -2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552756 14 O s 360 0.464513 14 O s
372 -0.041710 14 O s 368 0.035708 14 O s
314 0.026695 12 N s
Vector 6 Occ=2.000000D+00 E=-1.467104D+01
MO Center= -9.1D-01, 2.1D+00, -1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559289 2 N s 31 0.459265 2 N s
39 0.043266 2 N s
Vector 7 Occ=2.000000D+00 E=-1.466710D+01
MO Center= -3.4D-01, -2.4D+00, 4.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.559293 12 N s 302 0.459266 12 N s
310 0.042849 12 N s
Vector 8 Occ=2.000000D+00 E=-1.039440D+01
MO Center= 1.4D+00, -5.1D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565139 8 C s 186 0.455170 8 C s
194 0.055003 8 C s 190 0.025057 8 C s
Vector 9 Occ=2.000000D+00 E=-1.035904D+01
MO Center= -5.1D-01, 1.2D+00, -2.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564813 4 C s 89 0.454443 4 C s
97 0.063207 4 C s 93 0.031143 4 C s
Vector 10 Occ=2.000000D+00 E=-1.035366D+01
MO Center= 1.8D-01, -1.0D+00, 8.8D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.564217 10 C s 244 0.454073 10 C s
252 0.053873 10 C s 272 0.031867 11 C s
248 0.030865 10 C s 273 0.025736 11 C s
Vector 11 Occ=2.000000D+00 E=-1.034338D+01
MO Center= -5.6D-01, -7.3D-02, -3.7D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.563791 11 C s 273 0.453842 11 C s
281 0.053414 11 C s 277 0.035650 11 C s
243 -0.032137 10 C s 159 -0.029405 6 C s
244 -0.025832 10 C s
Vector 12 Occ=2.000000D+00 E=-1.032202D+01
MO Center= 3.6D-01, 1.7D+00, 7.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564812 5 C s 118 0.454720 5 C s
126 0.046066 5 C s 122 0.031019 5 C s
198 0.026067 8 C s
Vector 13 Occ=2.000000D+00 E=-1.030761D+01
MO Center= 1.3D+00, 9.1D-01, 1.2D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564799 6 C s 147 0.454772 6 C s
155 0.048785 6 C s 159 -0.036815 6 C s
101 0.028899 4 C s 151 0.028443 6 C s
Vector 14 Occ=2.000000D+00 E=-1.317211D+00
MO Center= -9.8D-01, 2.3D+00, -1.6D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.400463 2 N s 6 0.262789 1 O s
64 0.263867 3 O s 10 0.145648 1 O s
68 0.145319 3 O s 31 -0.140818 2 N s
39 0.123848 2 N s 30 -0.093413 2 N s
2 -0.090169 1 O s 60 -0.090501 3 O s
Vector 15 Occ=2.000000D+00 E=-1.312387D+00
MO Center= -4.3D-01, -2.6D+00, 5.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.402158 12 N s 335 0.268160 13 O s
364 0.259885 14 O s 339 0.144281 13 O s
368 0.141680 14 O s 302 -0.140951 12 N s
310 0.122760 12 N s 301 -0.093507 12 N s
331 -0.091751 13 O s 360 -0.089026 14 O s
Vector 16 Occ=2.000000D+00 E=-1.156541D+00
MO Center= 2.0D+00, -1.0D+00, 9.8D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.472466 9 O s 223 0.298651 9 O s
190 0.222224 8 C s 215 -0.160770 9 O s
214 -0.104324 9 O s 186 -0.097462 8 C s
220 -0.089205 9 O px 194 0.088245 8 C s
191 0.077435 8 C px 364 -0.069460 14 O s
Vector 17 Occ=2.000000D+00 E=-1.139691D+00
MO Center= -1.0D+00, 2.3D+00, -1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.354146 1 O s 64 -0.354943 3 O s
68 -0.242067 3 O s 10 0.239755 1 O s
37 -0.172884 2 N py 2 -0.120142 1 O s
60 0.120518 3 O s 33 -0.118977 2 N py
38 -0.113159 2 N pz 66 0.086936 3 O py
Vector 18 Occ=2.000000D+00 E=-1.134216D+00
MO Center= -4.0D-01, -2.6D+00, 5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.351709 13 O s 364 -0.350718 14 O s
339 0.230312 13 O s 368 -0.227491 14 O s
309 0.162574 12 N pz 307 0.141266 12 N px
331 -0.118960 13 O s 360 0.118591 14 O s
305 0.112178 12 N pz 303 0.097505 12 N px
Vector 19 Occ=2.000000D+00 E=-9.835716D-01
MO Center= -3.4D-02, 4.7D-01, 3.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.276502 4 C s 277 0.263522 11 C s
248 0.206712 10 C s 122 0.190816 5 C s
151 0.125604 6 C s 89 -0.100088 4 C s
273 -0.096609 11 C s 190 0.090116 8 C s
223 -0.086030 9 O s 219 -0.082470 9 O s
Vector 20 Occ=2.000000D+00 E=-9.002085D-01
MO Center= -1.5D-01, -2.8D-01, 2.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.320162 10 C s 93 -0.208799 4 C s
122 -0.152921 5 C s 308 0.133534 12 N py
364 -0.117789 14 O s 244 -0.114901 10 C s
306 0.114028 12 N s 314 -0.114038 12 N s
335 -0.106739 13 O s 198 0.094238 8 C s
Vector 21 Occ=2.000000D+00 E=-8.631047D-01
MO Center= 4.0D-01, 1.1D+00, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.319169 6 C s 122 0.219058 5 C s
93 -0.165960 4 C s 277 -0.135809 11 C s
35 -0.126039 2 N s 190 0.119904 8 C s
147 -0.117191 6 C s 6 0.115247 1 O s
155 0.111354 6 C s 43 0.105581 2 N s
Vector 22 Occ=2.000000D+00 E=-7.883153D-01
MO Center= -2.9D-01, -3.3D-01, -3.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.256942 11 C s 306 -0.215383 12 N s
250 0.153925 10 C py 335 0.151983 13 O s
35 -0.150205 2 N s 308 -0.142645 12 N py
364 0.137153 14 O s 95 -0.134275 4 C py
339 0.132797 13 O s 314 0.129717 12 N s
Vector 23 Occ=2.000000D+00 E=-7.437891D-01
MO Center= 3.8D-01, 6.9D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.263454 8 C s 122 -0.229047 5 C s
35 0.192854 2 N s 219 -0.147117 9 O s
151 0.137024 6 C s 6 -0.133741 1 O s
223 -0.126204 9 O s 10 -0.114728 1 O s
64 -0.112624 3 O s 126 -0.112945 5 C s
Vector 24 Occ=2.000000D+00 E=-6.738349D-01
MO Center= 2.2D-01, 4.7D-02, 3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.194977 12 N s 151 0.176897 6 C s
248 -0.177740 10 C s 122 -0.171299 5 C s
364 -0.143841 14 O s 256 0.141935 10 C s
368 -0.136836 14 O s 95 -0.134802 4 C py
277 0.132089 11 C s 335 -0.123714 13 O s
Vector 25 Occ=2.000000D+00 E=-6.602595D-01
MO Center= 3.1D-01, 9.4D-02, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.238478 8 C s 277 -0.165693 11 C s
93 0.162473 4 C s 35 -0.154695 2 N s
249 0.145859 10 C px 279 0.135680 11 C py
223 -0.127767 9 O s 219 -0.124498 9 O s
151 -0.121168 6 C s 6 0.119392 1 O s
Vector 26 Occ=2.000000D+00 E=-6.255899D-01
MO Center= -7.1D-01, 1.2D+00, -9.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.217525 3 O s 64 0.201654 3 O s
6 0.192326 1 O s 10 0.188982 1 O s
35 -0.186323 2 N s 38 0.146484 2 N pz
66 0.136594 3 O py 8 -0.131789 1 O py
339 0.127578 13 O s 335 0.126183 13 O s
Vector 27 Occ=2.000000D+00 E=-6.122852D-01
MO Center= -5.3D-01, -1.2D+00, -4.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.202110 14 O s 364 0.196064 14 O s
339 0.147654 13 O s 306 -0.144903 12 N s
367 -0.141278 14 O pz 335 0.138725 13 O s
307 0.130658 12 N px 308 0.131027 12 N py
336 0.128078 13 O px 256 -0.121208 10 C s
Vector 28 Occ=2.000000D+00 E=-6.045811D-01
MO Center= -7.9D-01, 1.5D+00, -1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.274940 2 N px 32 0.173915 2 N px
40 0.169067 2 N px 7 0.151177 1 O px
65 0.149285 3 O px 198 0.144504 8 C s
38 -0.126053 2 N pz 287 0.113353 11 C py
11 0.108361 1 O px 69 0.107784 3 O px
Vector 29 Occ=2.000000D+00 E=-5.991890D-01
MO Center= -3.1D-01, -1.1D+00, 1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.390258 6 C s 101 -0.261911 4 C s
308 -0.193825 12 N py 252 0.164798 10 C s
256 -0.164646 10 C s 103 -0.143698 4 C py
307 0.136266 12 N px 309 -0.135804 12 N pz
338 -0.128625 13 O pz 365 0.123199 14 O px
Vector 30 Occ=2.000000D+00 E=-5.839643D-01
MO Center= -2.2D-01, 1.9D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.214979 8 C s 309 -0.167421 12 N pz
68 -0.164494 3 O s 10 0.150290 1 O s
37 0.142684 2 N py 64 -0.139908 3 O s
66 -0.136331 3 O py 130 -0.134190 5 C s
6 0.129810 1 O s 339 0.128322 13 O s
Vector 31 Occ=2.000000D+00 E=-5.670653D-01
MO Center= -5.8D-01, -6.6D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.274725 6 C s 339 0.195530 13 O s
101 -0.189398 4 C s 368 -0.185972 14 O s
10 -0.166205 1 O s 335 0.166922 13 O s
364 -0.156648 14 O s 309 -0.149520 12 N pz
68 0.145518 3 O s 66 0.135614 3 O py
Vector 32 Occ=2.000000D+00 E=-5.534728D-01
MO Center= 3.6D-01, -1.1D-01, 3.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.138132 9 O py 124 0.128085 5 C py
307 0.124996 12 N px 159 -0.119919 6 C s
368 0.118833 14 O s 256 0.116602 10 C s
10 -0.107374 1 O s 152 0.107425 6 C px
123 -0.106787 5 C px 339 -0.105156 13 O s
Vector 33 Occ=2.000000D+00 E=-5.492467D-01
MO Center= 8.9D-01, 1.5D-01, 5.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.180419 9 O px 219 0.177983 9 O s
223 0.176068 9 O s 192 0.136400 8 C py
216 0.126496 9 O px 224 0.123315 9 O px
124 -0.121523 5 C py 101 -0.105068 4 C s
190 -0.102781 8 C s 389 -0.101980 15 H s
Vector 34 Occ=2.000000D+00 E=-5.098580D-01
MO Center= 1.4D+00, -1.5D-01, 9.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.190066 8 C px 223 -0.169265 9 O s
221 0.166271 9 O py 222 -0.154829 9 O pz
124 -0.128408 5 C py 187 0.124926 8 C px
219 -0.120589 9 O s 154 -0.119917 6 C pz
217 0.115130 9 O py 226 -0.114838 9 O pz
Vector 35 Occ=2.000000D+00 E=-4.906537D-01
MO Center= 1.5D+00, -3.7D-01, 7.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.205221 8 C pz 220 -0.190801 9 O px
222 0.173552 9 O pz 226 0.147200 9 O pz
152 -0.140264 6 C px 224 -0.136281 9 O px
189 0.131803 8 C pz 216 -0.130108 9 O px
197 0.122773 8 C pz 218 0.113774 9 O pz
Vector 36 Occ=2.000000D+00 E=-4.773218D-01
MO Center= 9.3D-01, 1.1D+00, 9.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.165936 7 H s 192 -0.144710 8 C py
389 -0.133680 15 H s 175 0.126470 7 H s
124 -0.125018 5 C py 154 0.119156 6 C pz
256 -0.118282 10 C s 93 0.113381 4 C s
220 -0.110438 9 O px 388 -0.106977 15 H s
Vector 37 Occ=2.000000D+00 E=-4.292571D-01
MO Center= 3.1D-01, 2.6D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.331594 8 C s 130 -0.216290 5 C s
101 0.189615 4 C s 222 0.185597 9 O pz
159 -0.168422 6 C s 94 0.166514 4 C px
226 0.156063 9 O pz 98 0.154373 4 C px
280 -0.139410 11 C pz 102 0.138355 4 C px
Vector 38 Occ=2.000000D+00 E=-3.769942D-01
MO Center= -4.9D-01, 1.3D+00, -6.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.237023 3 O pz 71 0.218000 3 O pz
63 0.161637 3 O pz 9 0.143062 1 O pz
65 0.141341 3 O px 69 0.128864 3 O px
97 -0.125358 4 C s 336 0.116602 13 O px
280 0.114545 11 C pz 159 0.112590 6 C s
Vector 39 Occ=2.000000D+00 E=-3.735955D-01
MO Center= 1.0D-01, -1.5D+00, 3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.244780 14 O py 370 0.219874 14 O py
252 -0.213267 10 C s 256 -0.213487 10 C s
159 0.180271 6 C s 221 -0.175094 9 O py
362 0.168011 14 O py 225 -0.153472 9 O py
257 -0.150987 10 C px 281 0.147885 11 C s
Vector 40 Occ=2.000000D+00 E=-3.713627D-01
MO Center= -7.2D-01, 1.7D+00, -1.2D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.254372 1 O px 11 0.222920 1 O px
65 -0.222824 3 O px 69 -0.198966 3 O px
67 0.179257 3 O pz 3 0.171308 1 O px
71 0.160195 3 O pz 61 -0.149131 3 O px
63 0.120974 3 O pz 126 -0.096795 5 C s
Vector 41 Occ=2.000000D+00 E=-3.645369D-01
MO Center= -4.7D-01, -5.0D-01, -1.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.161194 13 O px 367 0.159242 14 O pz
281 0.148498 11 C s 371 0.140911 14 O pz
340 0.138655 13 O px 8 0.128508 1 O py
9 -0.128983 1 O pz 159 0.124987 6 C s
13 -0.119898 1 O pz 365 -0.119703 14 O px
Vector 42 Occ=2.000000D+00 E=-3.618458D-01
MO Center= -7.2D-01, -7.0D-01, -4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.315628 8 C s 8 0.204601 1 O py
130 -0.204621 5 C s 337 0.204701 13 O py
12 0.187993 1 O py 341 0.184656 13 O py
365 0.175855 14 O px 369 0.149753 14 O px
9 -0.147251 1 O pz 333 0.139655 13 O py
Vector 43 Occ=2.000000D+00 E=-3.529190D-01
MO Center= -5.1D-01, 3.5D-01, -4.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.240799 3 O pz 71 0.220701 3 O pz
8 0.214526 1 O py 336 -0.198175 13 O px
12 0.185987 1 O py 340 -0.172507 13 O px
63 0.163519 3 O pz 4 0.146526 1 O py
337 -0.138769 13 O py 332 -0.134609 13 O px
Vector 44 Occ=2.000000D+00 E=-3.490706D-01
MO Center= 4.0D-01, -2.2D-01, 2.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.187642 9 O py 225 0.165831 9 O py
125 0.139124 5 C pz 8 0.130713 1 O py
154 0.130399 6 C pz 217 0.126474 9 O py
336 0.121254 13 O px 366 0.121108 14 O py
12 0.119118 1 O py 278 0.119587 11 C px
Vector 45 Occ=2.000000D+00 E=-3.407171D-01
MO Center= -4.2D-01, -1.6D+00, 1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.245121 14 O py 370 0.230763 14 O py
367 -0.194703 14 O pz 371 -0.170337 14 O pz
362 0.165262 14 O py 256 -0.161709 10 C s
257 -0.158885 10 C px 341 -0.132969 13 O py
363 -0.132653 14 O pz 337 -0.127600 13 O py
Vector 46 Occ=2.000000D+00 E=-3.109607D-01
MO Center= 4.7D-01, -6.6D-02, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.189298 9 O pz 226 0.168406 9 O pz
94 -0.154481 4 C px 278 -0.149662 11 C px
249 0.134664 10 C px 218 0.127892 9 O pz
98 -0.124404 4 C px 282 -0.119245 11 C px
96 0.116826 4 C pz 100 0.111613 4 C pz
Vector 47 Occ=0.000000D+00 E=-1.930988D-01
MO Center= 7.9D-02, 2.8D-02, 9.9D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.264682 6 C s 314 -0.236425 12 N s
101 -0.197519 4 C s 278 -0.197058 11 C px
281 0.192055 11 C s 282 -0.189385 11 C px
198 -0.161938 8 C s 280 -0.150435 11 C pz
284 -0.137071 11 C pz 104 -0.135423 4 C pz
Vector 48 Occ=0.000000D+00 E=-1.176464D-01
MO Center= -6.3D-01, 5.7D-01, -7.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.364825 6 C s 40 -0.266692 2 N px
256 -0.244826 10 C s 257 -0.245880 10 C px
36 -0.243043 2 N px 69 0.198507 3 O px
11 0.197433 1 O px 284 -0.191922 11 C pz
198 0.190596 8 C s 65 0.177973 3 O px
Vector 49 Occ=0.000000D+00 E=-1.126330D-01
MO Center= 1.9D-01, -5.4D-01, 3.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.500428 8 C s 256 -0.388457 10 C s
159 0.349997 6 C s 130 -0.304078 5 C s
257 -0.225932 10 C px 131 -0.203584 5 C px
259 -0.200363 10 C pz 197 -0.196138 8 C pz
252 -0.189575 10 C s 129 0.173594 5 C pz
Vector 50 Occ=0.000000D+00 E=-4.511647D-02
MO Center= 7.3D-02, -5.2D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.291506 5 C px 255 -0.278649 10 C pz
259 -0.275621 10 C pz 43 0.243719 2 N s
133 -0.226070 5 C pz 162 0.225042 6 C pz
104 0.221866 4 C pz 127 0.221078 5 C px
311 -0.215739 12 N px 158 0.211864 6 C pz
Vector 51 Occ=0.000000D+00 E=-3.541627D-02
MO Center= 4.0D-01, 6.2D-01, 2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.381835 8 C s 101 1.039295 4 C s
159 -0.956231 6 C s 130 -0.895632 5 C s
102 0.715333 4 C px 259 -0.690114 10 C pz
256 -0.647871 10 C s 314 0.622131 12 N s
257 -0.468227 10 C px 178 0.458738 7 H s
Vector 52 Occ=0.000000D+00 E=-1.052927D-02
MO Center= 1.1D+00, 2.3D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.360522 15 H s 178 1.972988 7 H s
132 -1.759403 5 C py 43 -1.429285 2 N s
160 -1.051543 6 C px 104 -1.002569 4 C pz
103 0.953079 4 C py 162 -0.945172 6 C pz
102 -0.810725 4 C px 130 -0.664698 5 C s
Vector 53 Occ=0.000000D+00 E= 1.508410D-02
MO Center= 5.9D-01, 8.0D-01, 5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.636340 2 N s 101 -2.532180 4 C s
103 -2.530955 4 C py 178 2.167638 7 H s
314 2.118080 12 N s 130 -1.880614 5 C s
104 1.349588 4 C pz 285 -1.253879 11 C s
72 -1.171133 3 O s 256 -1.105469 10 C s
Vector 54 Occ=0.000000D+00 E= 1.714671D-02
MO Center= 9.3D-01, 8.6D-01, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.444620 6 C s 101 -3.765254 4 C s
391 -3.049785 15 H s 178 2.859549 7 H s
132 2.822501 5 C py 103 -2.729488 4 C py
314 -2.151203 12 N s 160 -2.061533 6 C px
162 -1.921957 6 C pz 258 -1.799350 10 C py
Vector 55 Occ=0.000000D+00 E= 2.649965D-02
MO Center= 6.2D-01, 1.1D+00, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -3.501542 15 H s 178 3.399296 7 H s
159 2.912550 6 C s 132 2.615752 5 C py
256 -2.521518 10 C s 198 2.382855 8 C s
257 -2.333485 10 C px 160 -2.167994 6 C px
43 -1.608617 2 N s 161 -1.491413 6 C py
Vector 56 Occ=0.000000D+00 E= 3.842296D-02
MO Center= 3.5D-01, 8.5D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.510005 5 C pz 161 -1.334004 6 C py
199 -1.282949 8 C px 101 1.232431 4 C s
256 -1.201077 10 C s 198 1.157871 8 C s
257 -1.113656 10 C px 14 0.926572 1 O s
72 0.805199 3 O s 372 -0.783523 14 O s
Vector 57 Occ=0.000000D+00 E= 5.402673D-02
MO Center= 3.7D-02, -2.4D-01, 2.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.104307 8 C s 130 -9.022372 5 C s
258 -4.747996 10 C py 256 -3.493587 10 C s
103 -3.449953 4 C py 104 3.342044 4 C pz
287 3.329307 11 C py 43 3.236895 2 N s
161 2.993419 6 C py 102 2.747046 4 C px
Vector 58 Occ=0.000000D+00 E= 5.514821D-02
MO Center= -6.2D-01, 2.4D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.230608 6 C s 178 -2.391692 7 H s
43 -2.128829 2 N s 101 -2.032262 4 C s
14 1.993495 1 O s 391 1.955162 15 H s
161 1.682317 6 C py 131 -1.573501 5 C px
314 -1.571636 12 N s 199 1.563759 8 C px
Vector 59 Occ=0.000000D+00 E= 6.513418D-02
MO Center= 1.5D+00, 3.4D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.672131 4 C s 159 -10.219929 6 C s
198 7.712743 8 C s 133 4.087236 5 C pz
104 3.906919 4 C pz 131 3.902368 5 C px
199 -3.652660 8 C px 102 3.532703 4 C px
314 -3.195704 12 N s 130 -3.118081 5 C s
Vector 60 Occ=0.000000D+00 E= 7.126853D-02
MO Center= 3.6D-01, 4.2D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.378402 8 C s 256 -7.279409 10 C s
130 -6.873095 5 C s 259 -4.982982 10 C pz
257 -4.396018 10 C px 287 3.788943 11 C py
101 3.415716 4 C s 199 -2.766122 8 C px
285 -2.577864 11 C s 102 2.466367 4 C px
Vector 61 Occ=0.000000D+00 E= 7.931740D-02
MO Center= 4.5D-01, 6.4D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.725178 6 C s 43 -3.339223 2 N s
256 -2.782376 10 C s 161 -2.311519 6 C py
201 -2.307833 8 C pz 102 -2.167322 4 C px
200 -2.122113 8 C py 257 -2.069380 10 C px
72 1.849757 3 O s 14 1.811830 1 O s
Vector 62 Occ=0.000000D+00 E= 9.884779D-02
MO Center= 2.1D-01, 1.1D+00, 5.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.284167 6 C s 132 6.397702 5 C py
391 -5.975545 15 H s 257 -4.563370 10 C px
314 -4.390801 12 N s 287 3.701725 11 C py
201 -3.206925 8 C pz 160 3.003340 6 C px
286 2.935848 11 C px 199 -2.916069 8 C px
Vector 63 Occ=0.000000D+00 E= 1.002367D-01
MO Center= 9.7D-01, 1.0D+00, 6.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.344530 6 C s 256 -8.116109 10 C s
200 -6.314646 8 C py 257 -5.985494 10 C px
178 5.289624 7 H s 259 -4.239446 10 C pz
104 -4.173748 4 C pz 43 -3.991820 2 N s
162 -3.845024 6 C pz 287 3.627605 11 C py
Vector 64 Occ=0.000000D+00 E= 1.030411D-01
MO Center= 9.8D-01, 6.5D-01, 7.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.673860 4 C s 198 3.295751 8 C s
178 -3.176790 7 H s 133 3.036704 5 C pz
131 2.869693 5 C px 200 -2.816392 8 C py
391 -2.293943 15 H s 287 2.084095 11 C py
227 -1.905435 9 O s 259 1.581773 10 C pz
Vector 65 Occ=0.000000D+00 E= 1.126082D-01
MO Center= -8.8D-02, -4.1D-01, 9.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.474460 6 C s 101 -8.232253 4 C s
198 -6.864067 8 C s 103 -5.042634 4 C py
43 4.432705 2 N s 102 -3.839043 4 C px
130 3.751282 5 C s 200 -3.539267 8 C py
372 3.218697 14 O s 133 -3.130952 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.191766D-01
MO Center= 5.7D-01, 6.0D-01, 7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -11.418152 10 C s 198 11.171596 8 C s
259 -8.665589 10 C pz 314 7.631552 12 N s
257 -7.005010 10 C px 133 5.687635 5 C pz
101 5.333953 4 C s 200 -5.257951 8 C py
287 5.217291 11 C py 162 -5.096470 6 C pz
Vector 67 Occ=0.000000D+00 E= 1.222430D-01
MO Center= 3.3D-01, 3.8D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -3.892318 10 C px 178 3.604201 7 H s
256 -3.577110 10 C s 259 -3.290481 10 C pz
132 3.262727 5 C py 161 -2.987699 6 C py
200 -2.938067 8 C py 314 2.845857 12 N s
288 2.765621 11 C pz 343 -2.570138 13 O s
Vector 68 Occ=0.000000D+00 E= 1.248038D-01
MO Center= 5.0D-02, 3.9D-01, 1.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.487919 4 C s 198 8.434244 8 C s
256 -7.454185 10 C s 259 -6.877176 10 C pz
102 5.191711 4 C px 103 5.157651 4 C py
131 5.032486 5 C px 159 -4.423687 6 C s
200 -4.341841 8 C py 286 -4.075794 11 C px
Vector 69 Occ=0.000000D+00 E= 1.302050D-01
MO Center= 4.0D-01, 4.0D-01, 6.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -18.230896 8 C s 159 17.213687 6 C s
101 -14.850876 4 C s 130 12.935205 5 C s
103 -8.756458 4 C py 43 8.564692 2 N s
314 -7.224643 12 N s 258 -5.257365 10 C py
133 -4.649979 5 C pz 131 -4.281384 5 C px
Vector 70 Occ=0.000000D+00 E= 1.333944D-01
MO Center= 8.5D-01, 1.7D+00, 1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.381981 6 C s 132 11.915987 5 C py
101 -9.885665 4 C s 391 -9.271554 15 H s
160 -8.794442 6 C px 178 8.120315 7 H s
198 5.966699 8 C s 102 -5.577908 4 C px
256 -5.603047 10 C s 257 -5.282382 10 C px
Vector 71 Occ=0.000000D+00 E= 1.348853D-01
MO Center= 2.4D-01, 1.0D-02, 6.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 6.022106 6 C py 198 4.586712 8 C s
130 -4.535948 5 C s 43 4.145320 2 N s
201 3.532786 8 C pz 199 3.413258 8 C px
160 -3.223404 6 C px 286 3.103227 11 C px
72 -2.862666 3 O s 101 -2.671406 4 C s
Vector 72 Occ=0.000000D+00 E= 1.453840D-01
MO Center= 1.4D-01, 2.7D-01, 6.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.833320 6 C s 256 -15.723885 10 C s
101 -14.541531 4 C s 198 8.521445 8 C s
314 7.266362 12 N s 257 -6.990438 10 C px
200 -6.757809 8 C py 130 -6.192789 5 C s
131 -5.485653 5 C px 259 -5.070810 10 C pz
Vector 73 Occ=0.000000D+00 E= 1.545449D-01
MO Center= 2.4D-01, 8.5D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.576461 6 C s 256 -16.839454 10 C s
198 14.858792 8 C s 200 -10.947418 8 C py
257 -9.016542 10 C px 199 -8.780783 8 C px
130 -6.908456 5 C s 201 -6.809824 8 C pz
131 -5.733358 5 C px 101 -5.542916 4 C s
Vector 74 Occ=0.000000D+00 E= 1.602966D-01
MO Center= 2.6D-01, 4.8D-01, -2.3D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.983940 6 C s 200 -9.586968 8 C py
257 -8.805766 10 C px 256 -8.599695 10 C s
201 -7.520304 8 C pz 72 6.164449 3 O s
45 -5.380650 2 N py 161 -5.103003 6 C py
104 4.808163 4 C pz 130 4.315799 5 C s
Vector 75 Occ=0.000000D+00 E= 1.646875D-01
MO Center= 1.9D-02, -3.9D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.844880 10 C s 159 -10.418209 6 C s
198 -8.813794 8 C s 200 8.744957 8 C py
199 8.691486 8 C px 43 -7.040982 2 N s
314 -6.886077 12 N s 285 6.322172 11 C s
372 5.821570 14 O s 161 5.623283 6 C py
Vector 76 Occ=0.000000D+00 E= 1.696418D-01
MO Center= -2.3D-01, 5.7D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.568331 2 N s 101 -19.566394 4 C s
103 -17.508121 4 C py 257 17.147679 10 C px
198 -15.043893 8 C s 256 13.278475 10 C s
259 11.253859 10 C pz 133 -11.093348 5 C pz
131 -10.357645 5 C px 161 9.461344 6 C py
Vector 77 Occ=0.000000D+00 E= 1.761247D-01
MO Center= -1.6D-01, -1.2D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -20.222436 6 C s 101 18.746049 4 C s
104 12.908201 4 C pz 131 12.762203 5 C px
314 12.301603 12 N s 43 9.381874 2 N s
133 9.290128 5 C pz 160 7.979205 6 C px
161 -7.589248 6 C py 256 -6.083275 10 C s
Vector 78 Occ=0.000000D+00 E= 1.836115D-01
MO Center= -3.5D-01, -9.9D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 51.133954 8 C s 130 -35.109075 5 C s
256 -18.063289 10 C s 257 -13.211424 10 C px
104 12.866287 4 C pz 43 11.996804 2 N s
259 -11.231457 10 C pz 101 10.579711 4 C s
287 8.828614 11 C py 285 -8.598619 11 C s
Vector 79 Occ=0.000000D+00 E= 1.867213D-01
MO Center= 1.3D-01, -3.6D-02, -3.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.425309 8 C s 130 -22.587581 5 C s
314 -15.528455 12 N s 258 -13.051203 10 C py
101 12.929921 4 C s 159 -11.398069 6 C s
287 9.584135 11 C py 257 -7.927852 10 C px
343 6.622119 13 O s 288 -6.060378 11 C pz
Vector 80 Occ=0.000000D+00 E= 1.920460D-01
MO Center= 3.8D-01, 2.8D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 64.447940 6 C s 101 -48.679430 4 C s
131 -24.550797 5 C px 103 -20.106619 4 C py
104 -19.619496 4 C pz 133 -16.566690 5 C pz
161 15.304290 6 C py 256 -15.181396 10 C s
160 -14.847429 6 C px 130 -14.309138 5 C s
Vector 81 Occ=0.000000D+00 E= 1.991204D-01
MO Center= -6.9D-02, 2.7D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.179516 8 C s 130 14.109328 5 C s
161 -14.108433 6 C py 133 10.190383 5 C pz
101 8.874826 4 C s 131 8.680063 5 C px
200 -8.697954 8 C py 160 8.049099 6 C px
314 -6.501283 12 N s 199 -5.862363 8 C px
Vector 82 Occ=0.000000D+00 E= 2.004311D-01
MO Center= 1.9D-01, 6.2D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.057153 6 C s 198 33.777311 8 C s
130 -22.156350 5 C s 101 -18.831575 4 C s
256 -15.973086 10 C s 131 -15.055402 5 C px
257 -13.617241 10 C px 161 13.122641 6 C py
133 -11.727435 5 C pz 259 -9.047436 10 C pz
Vector 83 Occ=0.000000D+00 E= 2.058170D-01
MO Center= 9.9D-01, -2.7D-02, 5.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 40.564855 6 C py 130 -31.247428 5 C s
198 31.383539 8 C s 200 28.229401 8 C py
256 27.033827 10 C s 257 22.247508 10 C px
131 -20.134225 5 C px 133 -18.070268 5 C pz
160 -17.914698 6 C px 201 17.433571 8 C pz
Vector 84 Occ=0.000000D+00 E= 2.100744D-01
MO Center= -7.2D-01, 2.7D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.497500 8 C s 130 -17.677975 5 C s
161 14.907992 6 C py 131 -11.166791 5 C px
43 10.928640 2 N s 101 -8.100435 4 C s
200 7.909669 8 C py 201 6.609368 8 C pz
259 -5.992677 10 C pz 160 -5.667515 6 C px
Vector 85 Occ=0.000000D+00 E= 2.210937D-01
MO Center= 2.9D-02, -9.0D-01, 8.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.175962 10 C s 257 16.719317 10 C px
259 14.076432 10 C pz 314 -12.226317 12 N s
161 11.873402 6 C py 200 11.275937 8 C py
159 -8.432342 6 C s 103 -8.336942 4 C py
343 8.220727 13 O s 315 -7.733807 12 N px
Vector 86 Occ=0.000000D+00 E= 2.338694D-01
MO Center= -2.0D-01, 1.1D-02, 2.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 38.068181 6 C s 101 -23.117299 4 C s
198 -14.323235 8 C s 256 -13.251622 10 C s
130 11.699627 5 C s 200 -9.617095 8 C py
102 -9.551204 4 C px 257 -9.219675 10 C px
161 -9.083324 6 C py 104 -8.552792 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.447375D-01
MO Center= -7.0D-01, 7.0D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 17.572446 6 C py 256 15.645964 10 C s
101 -15.439990 4 C s 131 -14.917049 5 C px
133 -14.584672 5 C pz 287 -12.087198 11 C py
257 11.325435 10 C px 200 11.230260 8 C py
314 -9.425776 12 N s 14 -7.134355 1 O s
Vector 88 Occ=0.000000D+00 E= 2.462398D-01
MO Center= 1.8D-02, 9.4D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.685063 6 C s 101 -33.310930 4 C s
43 15.892787 2 N s 131 -13.538127 5 C px
133 -12.574809 5 C pz 103 -11.313752 4 C py
161 8.647892 6 C py 256 -7.939335 10 C s
102 -7.897552 4 C px 160 -7.561955 6 C px
Vector 89 Occ=0.000000D+00 E= 2.515562D-01
MO Center= -2.0D-01, -2.6D-01, -5.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.165933 6 C s 256 -28.255191 10 C s
257 -17.588210 10 C px 198 17.446707 8 C s
101 -13.670534 4 C s 200 -13.084042 8 C py
287 11.260393 11 C py 132 9.167290 5 C py
259 -9.057217 10 C pz 314 8.595544 12 N s
Vector 90 Occ=0.000000D+00 E= 2.591761D-01
MO Center= -2.7D-01, 1.2D+00, 3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.365361 12 N s 132 -10.332874 5 C py
256 -10.333768 10 C s 159 7.912523 6 C s
391 7.872089 15 H s 101 -6.380614 4 C s
198 -6.236467 8 C s 259 -6.087123 10 C pz
285 -5.947688 11 C s 200 -5.815545 8 C py
Vector 91 Occ=0.000000D+00 E= 2.674944D-01
MO Center= 1.6D+00, -8.0D-01, 6.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.371647 8 C s 159 15.431624 6 C s
130 -14.885160 5 C s 101 -11.496897 4 C s
161 10.584302 6 C py 131 -10.144371 5 C px
133 -6.888441 5 C pz 317 6.249306 12 N pz
259 -6.171107 10 C pz 160 -5.853667 6 C px
Vector 92 Occ=0.000000D+00 E= 2.757513D-01
MO Center= -3.8D-01, 4.4D-01, -1.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.151605 4 C s 257 -17.888185 10 C px
256 -16.669718 10 C s 161 -16.229769 6 C py
133 15.164001 5 C pz 200 -14.915767 8 C py
103 13.058589 4 C py 131 12.814156 5 C px
259 -10.924665 10 C pz 199 -8.983476 8 C px
Vector 93 Occ=0.000000D+00 E= 2.828731D-01
MO Center= 1.2D-02, 4.8D-01, -4.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 16.594875 10 C s 161 15.122429 6 C py
259 14.574793 10 C pz 314 -13.668375 12 N s
103 -12.392673 4 C py 131 -12.360053 5 C px
133 -10.323235 5 C pz 200 9.995646 8 C py
258 -8.905497 10 C py 257 8.316004 10 C px
Vector 94 Occ=0.000000D+00 E= 2.898849D-01
MO Center= 6.5D-01, -4.1D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 13.405412 8 C py 160 -12.120183 6 C px
103 -9.011093 4 C py 130 -7.981084 5 C s
101 -7.641727 4 C s 258 -6.974126 10 C py
43 6.614042 2 N s 132 6.166388 5 C py
257 6.143789 10 C px 198 5.952770 8 C s
Vector 95 Occ=0.000000D+00 E= 2.937938D-01
MO Center= -1.6D-01, 2.1D-01, 5.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 24.027750 6 C py 130 -16.372616 5 C s
133 -14.954870 5 C pz 256 14.965286 10 C s
200 14.793745 8 C py 198 13.372478 8 C s
131 -12.494824 5 C px 160 -11.057814 6 C px
257 10.765042 10 C px 101 -9.666846 4 C s
Vector 96 Occ=0.000000D+00 E= 2.968598D-01
MO Center= 4.7D-01, -2.8D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.329347 6 C s 104 9.625140 4 C pz
101 8.281717 4 C s 160 5.883923 6 C px
131 5.349137 5 C px 162 5.042581 6 C pz
43 4.887538 2 N s 46 -4.659808 2 N pz
314 4.323524 12 N s 178 -4.224110 7 H s
Vector 97 Occ=0.000000D+00 E= 3.011000D-01
MO Center= -7.5D-03, 7.3D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.775149 12 N s 159 6.413917 6 C s
256 -5.540733 10 C s 287 5.445394 11 C py
101 -5.118293 4 C s 160 -4.588493 6 C px
194 -4.395064 8 C s 198 -4.226539 8 C s
103 -4.120576 4 C py 43 -3.941795 2 N s
Vector 98 Occ=0.000000D+00 E= 3.063813D-01
MO Center= -6.9D-01, 5.5D-01, -6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.520130 8 C s 101 23.942815 4 C s
159 -21.580151 6 C s 130 -16.013720 5 C s
103 14.650749 4 C py 102 12.029010 4 C px
45 -9.328338 2 N py 257 -8.761915 10 C px
44 -8.199416 2 N px 259 -7.910760 10 C pz
Vector 99 Occ=0.000000D+00 E= 3.115708D-01
MO Center= -2.0D-01, -3.5D-01, 8.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.876213 8 C s 130 -17.740587 5 C s
161 12.968664 6 C py 314 10.137114 12 N s
102 8.926075 4 C px 200 8.614284 8 C py
43 -8.083951 2 N s 159 -7.317532 6 C s
131 -7.089875 5 C px 287 6.814212 11 C py
Vector 100 Occ=0.000000D+00 E= 3.184097D-01
MO Center= 9.2D-02, 8.4D-02, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.964381 4 C s 159 -38.576922 6 C s
131 21.318628 5 C px 161 -17.349431 6 C py
104 16.795605 4 C pz 133 16.004127 5 C pz
103 11.801858 4 C py 160 9.970936 6 C px
257 -8.658801 10 C px 287 8.574346 11 C py
Vector 101 Occ=0.000000D+00 E= 3.273602D-01
MO Center= 5.8D-01, -7.5D-01, 6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.346359 8 C s 159 27.769192 6 C s
130 -22.541773 5 C s 101 -16.580594 4 C s
256 -14.875049 10 C s 160 -12.730448 6 C px
161 11.759128 6 C py 131 -11.357872 5 C px
132 10.366956 5 C py 257 -9.257028 10 C px
Vector 102 Occ=0.000000D+00 E= 3.359580D-01
MO Center= 5.3D-01, -1.4D-01, -8.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.553673 6 C s 101 -14.226417 4 C s
198 13.744080 8 C s 130 -11.870612 5 C s
131 -11.648524 5 C px 161 9.296436 6 C py
103 -8.746506 4 C py 133 -7.412925 5 C pz
104 -7.128087 4 C pz 160 -6.692257 6 C px
Vector 103 Occ=0.000000D+00 E= 3.392921D-01
MO Center= 6.4D-04, 6.8D-01, 7.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.932316 6 C s 101 -12.026821 4 C s
287 -8.976155 11 C py 288 8.768392 11 C pz
45 -7.767264 2 N py 259 -7.797687 10 C pz
132 6.258947 5 C py 258 5.954224 10 C py
104 -5.632699 4 C pz 257 -5.430992 10 C px
Vector 104 Occ=0.000000D+00 E= 3.399810D-01
MO Center= 1.0D+00, -6.3D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -7.408025 8 C pz 259 6.885989 10 C pz
104 6.762236 4 C pz 288 -6.291317 11 C pz
199 -5.688248 8 C px 317 -5.581528 12 N pz
159 -5.493390 6 C s 198 5.328715 8 C s
161 -5.101252 6 C py 101 5.004424 4 C s
Vector 105 Occ=0.000000D+00 E= 3.496023D-01
MO Center= -1.5D-01, -5.5D-01, 1.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 45.524627 6 C s 101 -25.636167 4 C s
256 -16.471698 10 C s 257 -16.257482 10 C px
103 -10.551024 4 C py 131 -10.278327 5 C px
132 10.229996 5 C py 102 -9.733838 4 C px
104 -9.367655 4 C pz 315 9.050981 12 N px
Vector 106 Occ=0.000000D+00 E= 3.565630D-01
MO Center= -3.1D-02, -1.7D+00, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.148605 6 C s 257 -16.564546 10 C px
101 -15.870825 4 C s 256 -15.525053 10 C s
198 14.693119 8 C s 130 -10.944601 5 C s
104 -10.538993 4 C pz 259 -8.840857 10 C pz
288 7.979838 11 C pz 131 -7.115608 5 C px
Vector 107 Occ=0.000000D+00 E= 3.627146D-01
MO Center= 2.9D-02, -6.7D-01, -2.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 30.727584 10 C s 257 24.025977 10 C px
200 20.800405 8 C py 259 19.313065 10 C pz
198 -17.700934 8 C s 103 -17.425465 4 C py
101 -13.943316 4 C s 161 13.571473 6 C py
199 12.982312 8 C px 201 10.661071 8 C pz
Vector 108 Occ=0.000000D+00 E= 3.763969D-01
MO Center= 1.4D-01, 7.2D-01, -1.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -14.716486 10 C s 43 14.238438 2 N s
101 12.934208 4 C s 257 -12.226454 10 C px
161 -11.802583 6 C py 200 -10.799003 8 C py
104 8.335960 4 C pz 133 8.264826 5 C pz
131 8.188362 5 C px 201 -8.201468 8 C pz
Vector 109 Occ=0.000000D+00 E= 3.807858D-01
MO Center= 1.9D-01, -9.2D-01, 4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.519526 8 C s 101 21.024257 4 C s
256 -14.019708 10 C s 159 -13.901508 6 C s
130 -11.926631 5 C s 104 11.350394 4 C pz
257 -11.143023 10 C px 133 10.484482 5 C pz
131 9.302181 5 C px 102 9.014191 4 C px
Vector 110 Occ=0.000000D+00 E= 3.854013D-01
MO Center= 7.0D-02, -7.4D-01, 3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -24.626237 12 N s 198 22.480000 8 C s
43 17.509993 2 N s 200 17.569746 8 C py
130 -17.178255 5 C s 161 13.006640 6 C py
256 10.916036 10 C s 258 -10.591983 10 C py
372 10.422148 14 O s 132 9.522336 5 C py
Vector 111 Occ=0.000000D+00 E= 3.869615D-01
MO Center= -3.2D-01, -6.2D-01, 2.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.870620 4 C s 161 -11.938258 6 C py
159 -11.437850 6 C s 131 11.122764 5 C px
133 10.799769 5 C pz 314 -9.983303 12 N s
256 -9.723431 10 C s 198 8.992756 8 C s
199 -8.180180 8 C px 104 7.413152 4 C pz
Vector 112 Occ=0.000000D+00 E= 3.951989D-01
MO Center= 3.0D-01, -1.6D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 24.006621 12 N s 198 19.989005 8 C s
130 -14.482906 5 C s 256 -12.395802 10 C s
259 -12.118380 10 C pz 343 -12.020002 13 O s
258 6.648268 10 C py 199 -5.577154 8 C px
317 5.547993 12 N pz 285 -5.362279 11 C s
Vector 113 Occ=0.000000D+00 E= 4.019534D-01
MO Center= -3.6D-01, 9.0D-01, -4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.133999 2 N s 101 -14.851466 4 C s
14 -11.724128 1 O s 133 -9.491343 5 C pz
161 9.403410 6 C py 131 -7.881731 5 C px
159 7.841857 6 C s 287 -7.338641 11 C py
314 6.470281 12 N s 103 -5.993962 4 C py
Vector 114 Occ=0.000000D+00 E= 4.170377D-01
MO Center= 1.5D-01, 7.0D-01, -2.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.803698 6 C s 43 28.504474 2 N s
101 -27.090594 4 C s 256 -26.163479 10 C s
314 25.589180 12 N s 200 -14.363704 8 C py
72 -11.021997 3 O s 259 -10.853304 10 C pz
103 -9.663393 4 C py 257 -8.832402 10 C px
Vector 115 Occ=0.000000D+00 E= 4.278772D-01
MO Center= 4.6D-01, 5.6D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.401044 6 C s 101 -13.473648 4 C s
256 -12.972362 10 C s 257 -8.677589 10 C px
194 -8.620387 8 C s 200 -7.375544 8 C py
372 6.157027 14 O s 43 4.950728 2 N s
131 -4.932545 5 C px 72 -4.778525 3 O s
Vector 116 Occ=0.000000D+00 E= 4.326918D-01
MO Center= 4.3D-02, -4.2D-01, -1.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.579967 6 C s 101 -16.762269 4 C s
131 -11.178765 5 C px 281 -9.849598 11 C s
372 -8.409834 14 O s 103 -8.350730 4 C py
133 -8.311048 5 C pz 198 7.735202 8 C s
161 7.439598 6 C py 314 6.383227 12 N s
Vector 117 Occ=0.000000D+00 E= 4.425028D-01
MO Center= 1.4D-01, 5.4D-01, 5.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.692539 6 C s 198 7.856620 8 C s
281 7.652255 11 C s 126 7.145683 5 C s
155 -5.867413 6 C s 343 4.765459 13 O s
101 -4.646172 4 C s 288 4.111653 11 C pz
104 -3.990416 4 C pz 130 -3.914449 5 C s
Vector 118 Occ=0.000000D+00 E= 4.705870D-01
MO Center= 3.8D-01, 7.0D-01, 4.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.236856 2 N s 252 13.195280 10 C s
256 10.434968 10 C s 198 -10.287735 8 C s
97 -9.021508 4 C s 14 -8.434180 1 O s
257 8.343943 10 C px 200 7.699866 8 C py
199 6.871370 8 C px 126 -6.627423 5 C s
Vector 119 Occ=0.000000D+00 E= 4.839020D-01
MO Center= -6.9D-02, 1.1D+00, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.046495 3 O s 14 -13.800196 1 O s
45 -12.511559 2 N py 198 12.299507 8 C s
101 11.227187 4 C s 314 -10.421284 12 N s
103 9.614404 4 C py 46 -8.229544 2 N pz
257 -8.114461 10 C px 252 -7.203415 10 C s
Vector 120 Occ=0.000000D+00 E= 4.888440D-01
MO Center= -1.5D-01, -2.7D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 17.686549 13 O s 159 -14.697254 6 C s
314 -11.471260 12 N s 72 11.051732 3 O s
372 -10.485669 14 O s 315 -10.392226 12 N px
317 -10.070751 12 N pz 256 9.653185 10 C s
43 -8.700565 2 N s 101 7.292752 4 C s
Vector 121 Occ=0.000000D+00 E= 5.011565D-01
MO Center= -3.1D-02, 6.9D-01, 3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.185664 3 O s 45 -13.755080 2 N py
343 -13.505058 13 O s 103 13.188637 4 C py
14 -12.091182 1 O s 256 -9.916731 10 C s
259 -9.740718 10 C pz 101 9.477572 4 C s
372 9.292613 14 O s 257 -8.995810 10 C px
Vector 122 Occ=0.000000D+00 E= 5.042122D-01
MO Center= 2.0D-01, -7.5D-02, 3.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -9.064967 14 O s 161 -8.453561 6 C py
198 -8.399514 8 C s 159 8.260453 6 C s
256 -7.555487 10 C s 314 7.248569 12 N s
101 -5.873276 4 C s 200 -5.567615 8 C py
72 -5.392513 3 O s 43 5.164664 2 N s
Vector 123 Occ=0.000000D+00 E= 5.139131D-01
MO Center= -4.3D-01, -3.8D-01, -1.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.279753 6 C s 198 16.473066 8 C s
372 15.938100 14 O s 130 -13.614953 5 C s
101 -11.873036 4 C s 256 -11.753546 10 C s
257 -9.673413 10 C px 317 9.640846 12 N pz
343 -9.521612 13 O s 315 9.434434 12 N px
Vector 124 Occ=0.000000D+00 E= 5.174471D-01
MO Center= 2.6D-01, 8.5D-01, 3.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.667950 6 C s 103 -12.035256 4 C py
101 -10.961763 4 C s 72 -10.766412 3 O s
45 10.039060 2 N py 314 -9.983814 12 N s
343 8.740639 13 O s 14 7.758562 1 O s
259 7.293882 10 C pz 97 -7.183073 4 C s
Vector 125 Occ=0.000000D+00 E= 5.377459D-01
MO Center= 1.2D-01, 1.8D-01, 2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.311637 10 C s 257 17.388358 10 C px
198 -15.951382 8 C s 159 -14.440533 6 C s
259 12.183393 10 C pz 343 10.697030 13 O s
126 -10.210670 5 C s 200 9.831427 8 C py
161 9.533404 6 C py 155 8.222665 6 C s
Vector 126 Occ=0.000000D+00 E= 5.411465D-01
MO Center= -2.9D-01, 2.1D-02, -2.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.940642 8 C s 130 -13.699672 5 C s
159 -12.310612 6 C s 14 -11.894465 1 O s
101 10.676958 4 C s 45 -10.599090 2 N py
155 9.358349 6 C s 43 9.306733 2 N s
281 8.857635 11 C s 72 7.756389 3 O s
Vector 127 Occ=0.000000D+00 E= 5.454684D-01
MO Center= 1.1D-01, 4.1D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.499880 2 N s 198 -9.086150 8 C s
72 -8.921015 3 O s 257 7.789643 10 C px
103 -6.992799 4 C py 372 -7.004593 14 O s
252 -6.837293 10 C s 259 5.577184 10 C pz
314 5.375136 12 N s 101 -5.228378 4 C s
Vector 128 Occ=0.000000D+00 E= 5.565176D-01
MO Center= 3.0D-01, 7.2D-01, 3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.023117 6 C s 43 13.156492 2 N s
97 -12.729713 4 C s 161 12.490170 6 C py
130 -10.461431 5 C s 198 10.357073 8 C s
200 9.325759 8 C py 257 8.858510 10 C px
126 8.433034 5 C s 256 8.463862 10 C s
Vector 129 Occ=0.000000D+00 E= 5.588895D-01
MO Center= -2.9D-01, -3.1D-01, -4.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.965548 8 C s 130 -19.204515 5 C s
372 11.235904 14 O s 343 -11.004394 13 O s
161 10.733390 6 C py 317 10.111137 12 N pz
43 9.952513 2 N s 259 -8.031815 10 C pz
14 -7.965092 1 O s 160 -7.425590 6 C px
Vector 130 Occ=0.000000D+00 E= 5.718210D-01
MO Center= 5.7D-01, 8.8D-01, 7.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.300865 10 C s 161 9.111066 6 C py
257 7.305228 10 C px 200 7.241935 8 C py
259 6.646499 10 C pz 199 6.372898 8 C px
133 -6.257872 5 C pz 287 -6.113398 11 C py
159 -5.253164 6 C s 160 -5.155719 6 C px
Vector 131 Occ=0.000000D+00 E= 5.884635D-01
MO Center= -1.9D-01, 8.3D-01, 2.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.380647 2 N s 159 11.345342 6 C s
256 -7.473667 10 C s 97 -7.167823 4 C s
103 -6.668417 4 C py 132 6.505556 5 C py
14 -6.169421 1 O s 252 -5.312455 10 C s
257 -5.105360 10 C px 101 -5.017010 4 C s
Vector 132 Occ=0.000000D+00 E= 5.926640D-01
MO Center= 7.9D-01, 8.8D-02, 4.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.428757 6 C s 101 -8.521309 4 C s
256 -6.616059 10 C s 200 -5.221027 8 C py
343 5.014550 13 O s 372 -4.087073 14 O s
162 -3.802898 6 C pz 315 -3.702523 12 N px
104 -3.079873 4 C pz 198 -2.889927 8 C s
Vector 133 Occ=0.000000D+00 E= 6.045939D-01
MO Center= 4.2D-01, 4.1D-01, 6.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.346164 12 N s 194 8.727762 8 C s
132 -8.233560 5 C py 343 -8.011823 13 O s
126 -7.770505 5 C s 258 7.187524 10 C py
72 7.028334 3 O s 155 -6.718183 6 C s
159 -6.572412 6 C s 198 -6.478823 8 C s
Vector 134 Occ=0.000000D+00 E= 6.180726D-01
MO Center= 4.5D-01, 1.3D-01, 2.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.178372 6 C s 314 11.460029 12 N s
194 11.292734 8 C s 101 -11.073418 4 C s
43 9.575669 2 N s 256 -8.967044 10 C s
343 -6.815012 13 O s 259 -6.525906 10 C pz
155 -6.419991 6 C s 252 -6.191560 10 C s
Vector 135 Occ=0.000000D+00 E= 6.307076D-01
MO Center= 6.7D-01, 8.3D-01, 4.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.295333 5 C s 314 -8.240652 12 N s
198 -7.783567 8 C s 160 6.151515 6 C px
343 5.551163 13 O s 101 4.840720 4 C s
97 4.486902 4 C s 259 4.457557 10 C pz
256 3.857477 10 C s 317 -3.808911 12 N pz
Vector 136 Occ=0.000000D+00 E= 6.447724D-01
MO Center= 9.0D-01, 1.1D+00, 1.0D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.282575 6 C s 101 -16.017156 4 C s
132 10.441133 5 C py 160 -8.835129 6 C px
155 -8.777977 6 C s 162 -8.350501 6 C pz
256 -7.852700 10 C s 102 -7.668404 4 C px
103 -7.586957 4 C py 104 -7.258912 4 C pz
Vector 137 Occ=0.000000D+00 E= 6.556539D-01
MO Center= 1.3D-01, -4.3D-03, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.717283 12 N s 252 -8.997836 10 C s
256 -6.745269 10 C s 343 -6.572058 13 O s
132 -5.945897 5 C py 103 5.421960 4 C py
97 -4.807591 4 C s 131 4.137896 5 C px
254 4.027359 10 C py 259 -3.828184 10 C pz
Vector 138 Occ=0.000000D+00 E= 6.664199D-01
MO Center= 1.2D+00, 5.4D-02, 8.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.683969 8 C s 43 9.612832 2 N s
281 9.548642 11 C s 194 9.345328 8 C s
159 -8.711122 6 C s 126 8.657627 5 C s
130 -7.654398 5 C s 101 7.178667 4 C s
155 -6.329885 6 C s 227 -6.350968 9 O s
Vector 139 Occ=0.000000D+00 E= 6.758478D-01
MO Center= 2.0D-01, 9.2D-01, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.318409 4 C s 198 17.194894 8 C s
43 -14.459233 2 N s 130 -10.504436 5 C s
281 -7.982403 11 C s 287 7.045863 11 C py
155 -5.917195 6 C s 314 5.718489 12 N s
14 5.058837 1 O s 256 -4.909551 10 C s
Vector 140 Occ=0.000000D+00 E= 6.959518D-01
MO Center= 3.2D-01, 3.1D-01, 5.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.765761 8 C s 252 -10.234318 10 C s
281 9.416309 11 C s 161 -9.251204 6 C py
126 -9.095983 5 C s 198 -8.237774 8 C s
130 6.528646 5 C s 131 6.516230 5 C px
101 6.006241 4 C s 256 -5.532519 10 C s
Vector 141 Occ=0.000000D+00 E= 7.112062D-01
MO Center= 4.7D-02, 6.5D-01, 2.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.535589 6 C s 101 -16.556842 4 C s
194 -10.700753 8 C s 131 -8.628197 5 C px
97 8.221638 4 C s 126 -7.656366 5 C s
130 -7.616739 5 C s 198 7.246498 8 C s
160 -7.136026 6 C px 161 7.008977 6 C py
Vector 142 Occ=0.000000D+00 E= 7.155030D-01
MO Center= 9.9D-02, -5.8D-02, 4.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.060728 5 C s 97 -12.014044 4 C s
252 -11.608594 10 C s 155 -9.159931 6 C s
101 -8.731485 4 C s 161 7.886758 6 C py
194 7.783984 8 C s 281 7.681528 11 C s
256 7.147972 10 C s 310 6.214674 12 N s
Vector 143 Occ=0.000000D+00 E= 7.282826D-01
MO Center= 3.3D-01, 2.0D-01, 2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.276651 10 C s 256 14.468961 10 C s
281 -11.343669 11 C s 198 -10.377577 8 C s
314 -10.302528 12 N s 159 -9.751131 6 C s
257 7.033497 10 C px 155 -6.418629 6 C s
259 6.395726 10 C pz 196 6.302759 8 C py
Vector 144 Occ=0.000000D+00 E= 7.465683D-01
MO Center= -3.3D-01, -6.7D-01, 1.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.451621 10 C s 198 -12.208579 8 C s
97 11.247652 4 C s 310 10.044401 12 N s
159 -9.654044 6 C s 257 8.981163 10 C px
281 -8.748097 11 C s 259 7.931462 10 C pz
130 7.118958 5 C s 314 -6.997828 12 N s
Vector 145 Occ=0.000000D+00 E= 7.521219D-01
MO Center= 1.6D-01, 8.4D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.311573 6 C s 39 9.587539 2 N s
101 8.020965 4 C s 198 -7.358558 8 C s
155 7.161534 6 C s 126 -6.951752 5 C s
281 -6.208213 11 C s 130 5.943661 5 C s
310 5.769677 12 N s 161 -5.225018 6 C py
Vector 146 Occ=0.000000D+00 E= 7.773613D-01
MO Center= 1.3D-01, 9.6D-02, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.852434 8 C s 281 -6.381151 11 C s
314 5.408981 12 N s 310 -4.992245 12 N s
39 -4.908133 2 N s 227 -4.297445 9 O s
126 3.566085 5 C s 198 2.783417 8 C s
256 -2.789835 10 C s 128 -2.592199 5 C py
Vector 147 Occ=0.000000D+00 E= 7.792338D-01
MO Center= 4.9D-02, 3.5D-01, 3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 24.085302 11 C s 97 -14.253361 4 C s
252 -10.049658 10 C s 155 -9.402382 6 C s
257 8.378499 10 C px 159 -6.907116 6 C s
256 6.933016 10 C s 99 6.431756 4 C py
43 6.021900 2 N s 194 5.777428 8 C s
Vector 148 Occ=0.000000D+00 E= 7.971224D-01
MO Center= -1.5D-01, 7.1D-02, 1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 13.598381 10 C s 283 12.681469 11 C py
99 10.242596 4 C py 97 -8.280993 4 C s
198 8.028388 8 C s 253 -6.152310 10 C px
126 -5.132078 5 C s 282 -5.076942 11 C px
257 -4.838920 10 C px 255 -4.737869 10 C pz
Vector 149 Occ=0.000000D+00 E= 8.067089D-01
MO Center= 7.9D-01, -2.8D-03, 4.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.318627 6 C s 198 10.585817 8 C s
97 -9.712987 4 C s 253 -9.526414 10 C px
283 9.417800 11 C py 130 -9.146308 5 C s
101 -8.795335 4 C s 161 7.088965 6 C py
195 -6.938212 8 C px 281 6.716766 11 C s
Vector 150 Occ=0.000000D+00 E= 8.371404D-01
MO Center= -7.3D-01, 1.9D+00, -1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.306655 6 C s 101 -7.956910 4 C s
198 -7.511960 8 C s 102 -6.760232 4 C px
130 4.762393 5 C s 44 4.355253 2 N px
43 3.588867 2 N s 161 -3.429910 6 C py
97 -2.702308 4 C s 283 2.649069 11 C py
Vector 151 Occ=0.000000D+00 E= 8.455033D-01
MO Center= 3.9D-01, -6.5D-01, 3.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.218383 4 C s 198 11.084959 8 C s
256 -9.159588 10 C s 103 7.629083 4 C py
257 -7.645125 10 C px 314 6.875694 12 N s
159 -6.559859 6 C s 131 6.440214 5 C px
133 6.235378 5 C pz 227 -5.571813 9 O s
Vector 152 Occ=0.000000D+00 E= 8.502405D-01
MO Center= 2.2D-02, -1.3D+00, 2.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.617291 6 C s 198 -6.413649 8 C s
252 -6.379508 10 C s 101 -5.485433 4 C s
130 5.048870 5 C s 254 -4.919365 10 C py
281 4.689920 11 C s 287 -4.122190 11 C py
104 -3.992369 4 C pz 196 3.881282 8 C py
Vector 153 Occ=0.000000D+00 E= 8.797915D-01
MO Center= -2.4D-01, -6.5D-01, 1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.072452 4 C s 252 -6.562650 10 C s
310 6.430090 12 N s 39 -6.288342 2 N s
314 -6.274570 12 N s 159 5.326397 6 C s
312 4.402442 12 N py 254 4.364460 10 C py
281 -3.911667 11 C s 101 -3.588073 4 C s
Vector 154 Occ=0.000000D+00 E= 8.834416D-01
MO Center= -5.4D-01, 1.2D+00, -6.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.233067 6 C s 43 14.300391 2 N s
101 -11.008507 4 C s 97 10.295324 4 C s
314 7.692312 12 N s 256 -7.316635 10 C s
14 -5.718368 1 O s 281 -5.459224 11 C s
39 -4.255153 2 N s 126 -4.196944 5 C s
Vector 155 Occ=0.000000D+00 E= 8.934568D-01
MO Center= 3.9D-01, 1.4D-01, 2.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.322102 11 C s 126 9.730646 5 C s
97 -9.629781 4 C s 159 -8.969797 6 C s
314 -8.020133 12 N s 194 7.744236 8 C s
155 -7.640339 6 C s 101 7.498946 4 C s
128 -4.452261 5 C py 160 4.439966 6 C px
Vector 156 Occ=0.000000D+00 E= 9.053172D-01
MO Center= 2.5D-01, -2.3D-01, 3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.023926 12 N s 159 6.398518 6 C s
155 -5.256337 6 C s 126 4.921975 5 C s
256 -4.611803 10 C s 196 4.547663 8 C py
39 -4.185585 2 N s 223 3.961281 9 O s
372 -3.894016 14 O s 343 -3.298600 13 O s
Vector 157 Occ=0.000000D+00 E= 9.390733D-01
MO Center= 1.9D-01, 7.0D-01, 4.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.619349 4 C s 39 -7.939315 2 N s
252 -7.024013 10 C s 283 -6.237117 11 C py
310 5.357426 12 N s 281 -4.724026 11 C s
43 -4.543360 2 N s 100 -4.133137 4 C pz
101 -3.568253 4 C s 68 2.776536 3 O s
Vector 158 Occ=0.000000D+00 E= 9.589043D-01
MO Center= 5.3D-01, -2.0D-01, 6.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -19.078821 6 C s 126 17.447722 5 C s
252 -17.009370 10 C s 281 15.577959 11 C s
194 10.173047 8 C s 97 -10.004113 4 C s
128 -7.758556 5 C py 156 7.486625 6 C px
195 -6.148521 8 C px 254 -5.876654 10 C py
Vector 159 Occ=0.000000D+00 E= 9.745364D-01
MO Center= 3.8D-01, 8.5D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.515742 10 C s 155 6.632969 6 C s
126 -5.514290 5 C s 283 4.161536 11 C py
196 -3.883196 8 C py 194 -3.456745 8 C s
72 -3.245405 3 O s 253 -3.024097 10 C px
310 -2.988335 12 N s 158 -2.869132 6 C pz
Vector 160 Occ=0.000000D+00 E= 9.805672D-01
MO Center= 2.3D-01, -2.5D-01, 2.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -15.876536 11 C s 155 14.712100 6 C s
126 -12.002926 5 C s 252 10.768893 10 C s
39 9.160275 2 N s 159 8.869204 6 C s
254 8.572348 10 C py 194 -7.881029 8 C s
128 6.943882 5 C py 100 6.823232 4 C pz
Vector 161 Occ=0.000000D+00 E= 9.936937D-01
MO Center= 1.0D-01, 7.1D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.719993 6 C s 198 4.263687 8 C s
256 -4.030679 10 C s 252 -3.802586 10 C s
97 3.776885 4 C s 253 -3.679673 10 C px
310 3.271266 12 N s 343 -3.227227 13 O s
195 -3.202795 8 C px 259 -3.149022 10 C pz
Vector 162 Occ=0.000000D+00 E= 1.035056D+00
MO Center= 2.7D-03, 7.5D-01, -6.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.788570 4 C pz 68 3.302393 3 O s
99 -3.058068 4 C py 281 -3.066356 11 C s
43 2.919906 2 N s 41 -2.871500 2 N py
10 2.729779 1 O s 252 -2.708464 10 C s
42 2.471069 2 N pz 314 2.477965 12 N s
Vector 163 Occ=0.000000D+00 E= 1.045314D+00
MO Center= -1.6D-03, -1.7D+00, 6.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.453575 12 N s 343 -5.256171 13 O s
281 4.665706 11 C s 126 4.427812 5 C s
372 -2.934920 14 O s 254 -2.869828 10 C py
312 -2.580831 12 N py 198 2.550547 8 C s
155 -2.534857 6 C s 342 2.524281 13 O pz
Vector 164 Occ=0.000000D+00 E= 1.054176D+00
MO Center= 3.1D-01, 2.0D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.079692 5 C s 252 -4.587476 10 C s
155 -4.417291 6 C s 198 -4.035766 8 C s
227 3.377291 9 O s 195 -3.316468 8 C px
100 -3.252125 4 C pz 223 2.700131 9 O s
156 2.636667 6 C px 256 2.619192 10 C s
Vector 165 Occ=0.000000D+00 E= 1.060471D+00
MO Center= -6.1D-01, 4.0D-01, -7.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.247811 6 C s 256 -6.544020 10 C s
281 6.326497 11 C s 257 -5.158057 10 C px
200 -4.763474 8 C py 198 3.870461 8 C s
252 -3.844538 10 C s 254 -3.517921 10 C py
101 -3.312816 4 C s 199 -3.170421 8 C px
Vector 166 Occ=0.000000D+00 E= 1.070903D+00
MO Center= -3.9D-01, 7.4D-01, -5.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.086556 10 C s 198 5.332561 8 C s
194 5.169044 8 C s 97 -4.568271 4 C s
159 -4.412510 6 C s 283 4.369045 11 C py
253 -4.345147 10 C px 130 -3.793445 5 C s
101 3.151581 4 C s 200 2.816481 8 C py
Vector 167 Occ=0.000000D+00 E= 1.076938D+00
MO Center= -2.1D-01, -1.4D-01, 2.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.150580 4 C s 159 -11.456513 6 C s
281 -9.651500 11 C s 252 9.162554 10 C s
133 8.598879 5 C pz 131 8.246228 5 C px
161 -8.113610 6 C py 103 8.005269 4 C py
256 -7.656487 10 C s 314 6.672252 12 N s
Vector 168 Occ=0.000000D+00 E= 1.082149D+00
MO Center= -3.1D-01, 2.9D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.849989 2 N s 159 9.182219 6 C s
72 -8.501401 3 O s 101 -7.690705 4 C s
97 6.290501 4 C s 39 5.778293 2 N s
99 -5.250141 4 C py 314 4.625633 12 N s
343 -4.502912 13 O s 281 -4.418077 11 C s
Vector 169 Occ=0.000000D+00 E= 1.084600D+00
MO Center= 3.3D-01, 1.1D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.967091 2 N s 101 -6.938390 4 C s
281 -5.904833 11 C s 159 5.767530 6 C s
131 -4.552998 5 C px 99 -4.363164 4 C py
103 -4.191536 4 C py 194 4.152193 8 C s
72 -3.998779 3 O s 372 -3.735527 14 O s
Vector 170 Occ=0.000000D+00 E= 1.093169D+00
MO Center= 1.4D-01, 3.2D-01, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.189725 4 C s 281 -7.997768 11 C s
126 -7.036992 5 C s 159 -6.486813 6 C s
101 6.042201 4 C s 43 -4.768767 2 N s
155 4.120650 6 C s 99 -4.076035 4 C py
128 3.884573 5 C py 72 3.615264 3 O s
Vector 171 Occ=0.000000D+00 E= 1.099133D+00
MO Center= 4.7D-01, -4.0D-01, -2.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.352864 10 C s 257 5.433367 10 C px
97 5.089318 4 C s 199 5.041655 8 C px
161 4.816062 6 C py 259 4.583849 10 C pz
198 -4.268261 8 C s 281 -4.287963 11 C s
99 -3.393051 4 C py 200 3.302857 8 C py
Vector 172 Occ=0.000000D+00 E= 1.109867D+00
MO Center= 5.7D-01, -4.6D-01, 9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.065941 8 C s 43 8.578538 2 N s
14 -7.007113 1 O s 200 6.066374 8 C py
372 5.227079 14 O s 101 -5.005125 4 C s
198 4.903830 8 C s 252 4.898626 10 C s
103 -4.639491 4 C py 130 -4.336485 5 C s
Vector 173 Occ=0.000000D+00 E= 1.118517D+00
MO Center= -8.5D-01, 1.3D+00, -1.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.279842 6 C s 101 -9.528694 4 C s
131 -5.535441 5 C px 252 5.073037 10 C s
104 -4.747084 4 C pz 281 4.506460 11 C s
126 -4.462247 5 C s 133 -3.699541 5 C pz
103 -3.655147 4 C py 314 -3.253251 12 N s
Vector 174 Occ=0.000000D+00 E= 1.121485D+00
MO Center= 9.1D-03, -1.9D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.616374 4 C s 159 10.790586 6 C s
194 -9.665689 8 C s 198 8.915148 8 C s
101 -6.437068 4 C s 252 6.285355 10 C s
126 -5.946336 5 C s 130 -5.173021 5 C s
256 -4.443084 10 C s 314 4.166160 12 N s
Vector 175 Occ=0.000000D+00 E= 1.133156D+00
MO Center= -2.1D-01, 3.1D-01, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.345186 12 N s 126 -5.572737 5 C s
43 -5.488555 2 N s 155 5.140429 6 C s
372 -4.929698 14 O s 101 4.703855 4 C s
159 -4.505699 6 C s 161 -4.185002 6 C py
194 -4.189516 8 C s 343 -4.180043 13 O s
Vector 176 Occ=0.000000D+00 E= 1.145687D+00
MO Center= 1.7D-01, -8.0D-02, 2.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.037181 8 C s 14 -9.041553 1 O s
343 -7.673409 13 O s 194 7.355210 8 C s
281 7.177738 11 C s 101 6.989539 4 C s
256 -7.018025 10 C s 130 -6.169953 5 C s
97 -5.416490 4 C s 372 5.199138 14 O s
Vector 177 Occ=0.000000D+00 E= 1.151841D+00
MO Center= 1.3D-01, -7.9D-01, 6.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -9.016377 10 C s 126 8.376275 5 C s
72 5.662984 3 O s 194 5.053023 8 C s
128 -3.913935 5 C py 14 -3.762843 1 O s
101 -3.572091 4 C s 159 3.252995 6 C s
45 -3.104993 2 N py 254 -3.065706 10 C py
Vector 178 Occ=0.000000D+00 E= 1.159054D+00
MO Center= -3.4D-01, -3.6D-01, 3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.783964 8 C s 281 -9.821073 11 C s
130 -9.729353 5 C s 372 8.697526 14 O s
343 -8.063452 13 O s 14 7.883399 1 O s
126 6.453585 5 C s 161 5.943375 6 C py
315 5.538526 12 N px 43 -5.251177 2 N s
Vector 179 Occ=0.000000D+00 E= 1.164044D+00
MO Center= -3.1D-01, 5.5D-01, -4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.636109 6 C s 126 -9.201446 5 C s
198 -8.902245 8 C s 43 -8.691956 2 N s
130 6.598311 5 C s 72 5.871439 3 O s
281 5.649644 11 C s 372 5.430921 14 O s
101 -5.237980 4 C s 97 5.081250 4 C s
Vector 180 Occ=0.000000D+00 E= 1.175009D+00
MO Center= -9.5D-02, -1.0D+00, 2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.772586 4 C s 159 -15.824710 6 C s
314 -12.496389 12 N s 198 11.531611 8 C s
252 -7.345922 10 C s 343 6.877912 13 O s
43 -6.634313 2 N s 133 5.945546 5 C pz
130 -5.650799 5 C s 131 5.290254 5 C px
Vector 181 Occ=0.000000D+00 E= 1.178697D+00
MO Center= -1.8D-01, 1.2D+00, -2.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.276071 2 N s 159 9.933393 6 C s
72 -9.373473 3 O s 97 7.826663 4 C s
101 -7.482471 4 C s 130 -7.403161 5 C s
126 -7.302685 5 C s 194 -7.204640 8 C s
103 -7.094239 4 C py 45 6.548218 2 N py
Vector 182 Occ=0.000000D+00 E= 1.189823D+00
MO Center= 4.9D-01, -8.3D-01, 4.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -8.311776 10 C s 159 8.227940 6 C s
257 -7.621448 10 C px 126 -5.527677 5 C s
198 5.102713 8 C s 201 -5.041117 8 C pz
200 -4.912438 8 C py 14 -4.528042 1 O s
281 -3.896029 11 C s 45 -3.545096 2 N py
Vector 183 Occ=0.000000D+00 E= 1.203556D+00
MO Center= 1.0D+00, -5.2D-01, 6.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.848088 6 C s 256 -12.752067 10 C s
200 -9.240222 8 C py 257 -8.211396 10 C px
101 -5.758811 4 C s 155 -5.636223 6 C s
201 -5.658560 8 C pz 72 -5.418554 3 O s
199 -4.981969 8 C px 161 -4.627853 6 C py
Vector 184 Occ=0.000000D+00 E= 1.207579D+00
MO Center= 2.7D-01, -4.9D-01, 2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 13.714927 10 C s 314 -13.120806 12 N s
252 -11.749317 10 C s 200 10.055386 8 C py
194 9.135968 8 C s 257 8.825194 10 C px
161 7.729562 6 C py 259 7.491514 10 C pz
101 -7.051377 4 C s 155 -6.893665 6 C s
Vector 185 Occ=0.000000D+00 E= 1.209909D+00
MO Center= 2.9D-01, -1.1D-01, 4.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.737790 11 C s 194 9.656392 8 C s
126 -7.456060 5 C s 99 6.898117 4 C py
97 -6.384440 4 C s 198 -6.375481 8 C s
223 -6.294735 9 O s 368 5.440628 14 O s
283 5.043540 11 C py 256 4.572065 10 C s
Vector 186 Occ=0.000000D+00 E= 1.216366D+00
MO Center= 1.2D-01, 7.0D-01, -2.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.985953 8 C s 97 9.699759 4 C s
155 8.811546 6 C s 159 -6.956725 6 C s
256 6.490842 10 C s 257 5.523493 10 C px
200 5.256716 8 C py 14 4.580351 1 O s
161 4.536408 6 C py 126 -4.284051 5 C s
Vector 187 Occ=0.000000D+00 E= 1.230197D+00
MO Center= 2.4D-02, 8.2D-01, 1.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.308925 8 C s 97 8.031392 4 C s
159 8.067867 6 C s 281 -6.542949 11 C s
256 -6.422512 10 C s 126 5.847893 5 C s
283 -4.486140 11 C py 130 -4.340545 5 C s
257 -4.319470 10 C px 194 -3.978839 8 C s
Vector 188 Occ=0.000000D+00 E= 1.237041D+00
MO Center= 2.0D-01, -1.3D-01, 3.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.732084 1 O s 198 -7.366607 8 C s
45 6.750143 2 N py 72 -6.353472 3 O s
195 5.018762 8 C px 223 -4.882164 9 O s
155 4.337418 6 C s 256 4.338666 10 C s
43 -4.129230 2 N s 314 -4.130354 12 N s
Vector 189 Occ=0.000000D+00 E= 1.248048D+00
MO Center= -1.9D-01, -4.6D-02, -1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.049484 8 C s 159 -13.108593 6 C s
283 10.531769 11 C py 72 10.414523 3 O s
252 9.842156 10 C s 314 -9.612622 12 N s
194 -9.362839 8 C s 130 -9.231863 5 C s
161 8.830220 6 C py 14 -8.188649 1 O s
Vector 190 Occ=0.000000D+00 E= 1.260800D+00
MO Center= 1.1D-01, 5.8D-01, 2.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.578443 5 C s 155 -16.510839 6 C s
281 14.365393 11 C s 43 -13.719991 2 N s
252 -8.180734 10 C s 128 -6.029970 5 C py
198 5.765848 8 C s 14 5.332907 1 O s
72 5.214499 3 O s 103 4.661579 4 C py
Vector 191 Occ=0.000000D+00 E= 1.272434D+00
MO Center= 2.4D-02, 2.7D-01, 2.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -8.280598 13 O s 126 7.559344 5 C s
194 7.088118 8 C s 155 -6.528389 6 C s
372 6.484298 14 O s 198 6.434279 8 C s
317 4.976580 12 N pz 43 4.890158 2 N s
252 -4.770785 10 C s 14 -4.719300 1 O s
Vector 192 Occ=0.000000D+00 E= 1.283011D+00
MO Center= -7.7D-01, -7.5D-01, -5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.199222 14 O s 343 -12.508523 13 O s
317 10.219894 12 N pz 10 -9.700537 1 O s
315 9.536647 12 N px 159 9.292685 6 C s
14 8.720954 1 O s 368 -8.368907 14 O s
259 -7.985902 10 C pz 256 -7.821955 10 C s
Vector 193 Occ=0.000000D+00 E= 1.293841D+00
MO Center= -2.9D-02, 1.4D+00, -2.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 16.716607 10 C s 72 -12.750016 3 O s
68 9.098165 3 O s 45 8.469634 2 N py
343 7.045360 13 O s 103 -7.008237 4 C py
97 6.786472 4 C s 14 6.469087 1 O s
101 -6.195729 4 C s 223 -5.910157 9 O s
Vector 194 Occ=0.000000D+00 E= 1.297564D+00
MO Center= -1.5D-01, -8.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.249351 12 N s 343 -8.733321 13 O s
43 8.347723 2 N s 256 -7.222204 10 C s
159 7.044808 6 C s 252 -6.724940 10 C s
339 6.275801 13 O s 259 -5.378692 10 C pz
310 -5.278148 12 N s 281 4.980330 11 C s
Vector 195 Occ=0.000000D+00 E= 1.312723D+00
MO Center= 1.5D-01, -8.7D-02, 4.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 19.528931 11 C s 97 -15.398629 4 C s
252 -15.235032 10 C s 155 -12.366681 6 C s
72 -10.600601 3 O s 195 -10.066079 8 C px
126 9.355464 5 C s 223 8.703947 9 O s
314 8.192200 12 N s 343 -7.819203 13 O s
Vector 196 Occ=0.000000D+00 E= 1.324214D+00
MO Center= 1.2D-01, 5.7D-01, 2.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.258484 6 C s 155 -9.871739 6 C s
101 -8.637576 4 C s 314 8.008951 12 N s
43 7.926932 2 N s 72 -6.837377 3 O s
97 -6.861620 4 C s 194 6.132598 8 C s
281 -5.636866 11 C s 195 -5.084866 8 C px
Vector 197 Occ=0.000000D+00 E= 1.333843D+00
MO Center= -9.8D-02, -4.9D-01, 1.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.138677 8 C s 126 14.325765 5 C s
97 -12.515560 4 C s 130 -12.048251 5 C s
252 10.662699 10 C s 372 9.992058 14 O s
43 9.796913 2 N s 159 8.356406 6 C s
256 -8.317133 10 C s 343 -7.840188 13 O s
Vector 198 Occ=0.000000D+00 E= 1.339659D+00
MO Center= 4.1D-01, 5.4D-01, 4.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.109268 11 C s 194 -7.651192 8 C s
126 -6.906665 5 C s 198 5.787235 8 C s
223 5.026357 9 O s 372 5.028883 14 O s
43 4.695901 2 N s 130 -4.384147 5 C s
196 3.661315 8 C py 317 3.270358 12 N pz
Vector 199 Occ=0.000000D+00 E= 1.342416D+00
MO Center= 1.4D-01, 3.3D-01, 1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.045215 13 O s 256 11.746759 10 C s
72 -9.845500 3 O s 257 9.696468 10 C px
101 -9.566547 4 C s 372 -9.520955 14 O s
103 -9.419938 4 C py 259 9.294380 10 C pz
315 -8.609462 12 N px 161 8.474928 6 C py
Vector 200 Occ=0.000000D+00 E= 1.367601D+00
MO Center= 1.5D-02, 2.0D-01, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -21.304192 11 C s 97 20.763867 4 C s
99 -9.375404 4 C py 314 9.365579 12 N s
283 -7.669909 11 C py 343 -6.491222 13 O s
155 -5.604316 6 C s 198 5.461055 8 C s
339 5.314997 13 O s 252 5.194741 10 C s
Vector 201 Occ=0.000000D+00 E= 1.377400D+00
MO Center= 1.4D-01, 4.0D-01, 1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.339120 6 C s 97 -8.591984 4 C s
159 -7.116027 6 C s 101 7.015864 4 C s
100 -6.009257 4 C pz 127 -5.592266 5 C px
129 -4.543952 5 C pz 98 -4.269462 4 C px
99 -4.263163 4 C py 194 -4.017260 8 C s
Vector 202 Occ=0.000000D+00 E= 1.383138D+00
MO Center= 5.1D-01, -3.9D-01, 3.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.684147 6 C s 97 12.470094 4 C s
126 -10.727977 5 C s 196 -6.887263 8 C py
43 -5.304249 2 N s 72 4.902779 3 O s
128 4.331267 5 C py 157 -3.981169 6 C py
158 -3.529036 6 C pz 259 -3.442716 10 C pz
Vector 203 Occ=0.000000D+00 E= 1.404225D+00
MO Center= 1.4D-01, 5.1D-01, 1.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.796427 4 C s 159 9.708037 6 C s
281 -9.541309 11 C s 253 -6.380095 10 C px
314 6.202003 12 N s 283 6.119467 11 C py
157 -6.037563 6 C py 196 -5.607576 8 C py
256 -5.557676 10 C s 43 -5.516879 2 N s
Vector 204 Occ=0.000000D+00 E= 1.421263D+00
MO Center= 6.3D-01, 2.5D-01, 4.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.592601 6 C s 194 -11.588460 8 C s
281 8.446524 11 C s 196 -8.040583 8 C py
43 6.635580 2 N s 126 -6.630854 5 C s
198 6.217938 8 C s 223 -5.602696 9 O s
256 -5.201855 10 C s 157 -5.007818 6 C py
Vector 205 Occ=0.000000D+00 E= 1.449298D+00
MO Center= 3.3D-01, -5.7D-03, 3.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 24.476516 10 C s 281 -18.966068 11 C s
194 -13.126378 8 C s 97 11.065270 4 C s
126 -8.171467 5 C s 159 6.805582 6 C s
155 5.586070 6 C s 310 -4.594753 12 N s
132 4.266026 5 C py 248 -4.018054 10 C s
Vector 206 Occ=0.000000D+00 E= 1.463901D+00
MO Center= 1.8D-01, 5.4D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.255282 4 C s 155 11.907498 6 C s
281 -9.430351 11 C s 159 -6.879528 6 C s
126 -6.821873 5 C s 252 6.175532 10 C s
101 5.828909 4 C s 314 -5.770296 12 N s
194 -4.702531 8 C s 310 4.369452 12 N s
Vector 207 Occ=0.000000D+00 E= 1.475404D+00
MO Center= -4.3D-01, 5.3D-01, -5.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.108286 6 C s 101 -8.192986 4 C s
97 7.512891 4 C s 39 -5.545614 2 N s
314 -5.356319 12 N s 103 -5.001946 4 C py
343 4.953742 13 O s 281 -4.505549 11 C s
155 -4.362628 6 C s 194 -4.144751 8 C s
Vector 208 Occ=0.000000D+00 E= 1.492221D+00
MO Center= 1.3D-01, 7.0D-01, 1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -17.983459 11 C s 97 16.827997 4 C s
252 14.183164 10 C s 155 13.971128 6 C s
126 -12.606398 5 C s 194 -10.906581 8 C s
43 -7.066617 2 N s 99 -6.315820 4 C py
195 5.684518 8 C px 223 -5.509348 9 O s
Vector 209 Occ=0.000000D+00 E= 1.498513D+00
MO Center= 2.0D-03, 6.9D-01, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 6.306686 11 C py 99 5.642158 4 C py
126 -5.355201 5 C s 97 -5.155992 4 C s
252 5.152792 10 C s 161 4.274518 6 C py
253 -4.195456 10 C px 155 3.999190 6 C s
310 -3.970476 12 N s 132 -3.858520 5 C py
Vector 210 Occ=0.000000D+00 E= 1.511431D+00
MO Center= -5.5D-01, 5.4D-01, -6.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 14.705414 11 C s 252 -6.970992 10 C s
97 -6.870533 4 C s 99 3.378470 4 C py
43 2.861220 2 N s 198 2.757301 8 C s
39 2.741918 2 N s 100 2.709270 4 C pz
254 -2.563163 10 C py 130 -2.539238 5 C s
Vector 211 Occ=0.000000D+00 E= 1.527121D+00
MO Center= 2.9D-03, -1.0D-01, 1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.467703 5 C s 155 -7.675340 6 C s
97 -6.895830 4 C s 223 6.171470 9 O s
198 6.060058 8 C s 130 -4.109434 5 C s
195 -3.992038 8 C px 43 3.541602 2 N s
132 3.437812 5 C py 103 -3.222855 4 C py
Vector 212 Occ=0.000000D+00 E= 1.547026D+00
MO Center= -2.9D-01, -8.5D-01, 2.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.400579 4 C s 283 -9.043578 11 C py
159 -8.705855 6 C s 155 7.049429 6 C s
99 -6.322294 4 C py 198 -5.780629 8 C s
39 -5.325307 2 N s 100 -5.051133 4 C pz
194 -4.829835 8 C s 253 4.849514 10 C px
Vector 213 Occ=0.000000D+00 E= 1.579213D+00
MO Center= 4.9D-01, 7.2D-01, 6.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.470569 5 C s 198 6.348368 8 C s
314 -3.964767 12 N s 101 3.474764 4 C s
281 3.248866 11 C s 194 3.020977 8 C s
257 -2.958968 10 C px 132 2.887146 5 C py
390 -2.801502 15 H s 160 2.727362 6 C px
Vector 214 Occ=0.000000D+00 E= 1.597695D+00
MO Center= 4.8D-01, -1.4D-01, 4.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.547849 6 C s 194 -10.710190 8 C s
126 -9.481024 5 C s 196 -4.609515 8 C py
39 4.258835 2 N s 157 -4.064109 6 C py
254 3.956962 10 C py 281 -3.185497 11 C s
314 2.886103 12 N s 100 2.847520 4 C pz
Vector 215 Occ=0.000000D+00 E= 1.620897D+00
MO Center= 1.4D-01, 8.2D-01, 4.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.667221 6 C s 281 -6.414152 11 C s
252 5.998702 10 C s 256 -3.895925 10 C s
101 -3.809801 4 C s 254 3.692036 10 C py
194 -3.631285 8 C s 310 3.364476 12 N s
223 -3.345669 9 O s 195 3.182992 8 C px
Vector 216 Occ=0.000000D+00 E= 1.668631D+00
MO Center= -5.2D-01, 7.1D-01, -6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.275007 2 N s 198 -3.437637 8 C s
194 3.051767 8 C s 159 2.780970 6 C s
130 2.542508 5 C s 254 -2.481711 10 C py
41 -2.463374 2 N py 100 2.184608 4 C pz
103 -2.124179 4 C py 252 -2.114351 10 C s
Vector 217 Occ=0.000000D+00 E= 1.678886D+00
MO Center= 1.1D+00, -4.3D-01, 6.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.457958 6 C s 200 -4.036017 8 C py
256 -3.808731 10 C s 281 -3.491463 11 C s
257 -3.346118 10 C px 253 3.164117 10 C px
314 -3.031143 12 N s 39 2.895550 2 N s
198 -2.722182 8 C s 170 -2.680367 6 C dxy
Vector 218 Occ=0.000000D+00 E= 1.697433D+00
MO Center= 3.4D-01, -7.3D-01, 2.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.446886 11 C s 310 -9.909869 12 N s
155 -8.745081 6 C s 126 8.628292 5 C s
39 -7.577717 2 N s 254 -7.451527 10 C py
194 7.376945 8 C s 312 -5.341516 12 N py
252 -4.018568 10 C s 100 -3.636499 4 C pz
Vector 219 Occ=0.000000D+00 E= 1.702220D+00
MO Center= 1.4D-01, 4.2D-01, -6.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -4.851886 11 C s 39 4.545238 2 N s
42 3.944868 2 N pz 155 3.885417 6 C s
99 -3.627791 4 C py 159 2.750996 6 C s
103 -2.667688 4 C py 101 -2.564183 4 C s
100 2.371455 4 C pz 131 -2.335604 5 C px
Vector 220 Occ=0.000000D+00 E= 1.728900D+00
MO Center= -1.2D-01, -8.3D-01, 1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.318960 11 C py 99 6.110968 4 C py
97 -5.345070 4 C s 281 4.448162 11 C s
196 -3.918362 8 C py 198 -3.562740 8 C s
253 -3.414265 10 C px 310 -3.337161 12 N s
223 -2.959832 9 O s 252 2.640514 10 C s
Vector 221 Occ=0.000000D+00 E= 1.756280D+00
MO Center= 2.9D-01, -2.9D-01, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.427530 6 C s 101 -4.251643 4 C s
41 -3.423928 2 N py 100 3.299395 4 C pz
103 -3.225163 4 C py 310 3.151170 12 N s
194 -3.125890 8 C s 126 -2.586604 5 C s
252 2.545115 10 C s 131 -2.099932 5 C px
Vector 222 Occ=0.000000D+00 E= 1.791258D+00
MO Center= 1.2D-01, -1.4D+00, 5.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -3.830812 14 O s 310 3.765490 12 N s
311 -3.674532 12 N px 313 -3.626970 12 N pz
339 3.217699 13 O s 252 3.058241 10 C s
39 2.760169 2 N s 281 -2.715089 11 C s
43 -2.556166 2 N s 314 -2.511396 12 N s
Vector 223 Occ=0.000000D+00 E= 1.806485D+00
MO Center= -5.7D-01, 9.4D-01, -5.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.257844 2 N pz 10 4.124459 1 O s
281 -4.009364 11 C s 99 -3.971311 4 C py
126 -3.675644 5 C s 155 3.428887 6 C s
41 3.003640 2 N py 68 -2.877423 3 O s
43 2.803276 2 N s 252 2.412211 10 C s
Vector 224 Occ=0.000000D+00 E= 1.821292D+00
MO Center= -5.6D-01, 4.4D-01, -7.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.160966 2 N py 68 -3.936472 3 O s
252 3.918433 10 C s 43 -3.306116 2 N s
42 2.727416 2 N pz 10 2.582600 1 O s
101 2.325057 4 C s 14 2.084849 1 O s
100 -1.909901 4 C pz 159 -1.854716 6 C s
Vector 225 Occ=0.000000D+00 E= 1.838966D+00
MO Center= -2.2D-01, 1.0D+00, -2.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.288638 12 N s 256 -5.717053 10 C s
126 -5.199777 5 C s 310 -4.947626 12 N s
97 -4.509754 4 C s 155 3.854642 6 C s
39 3.834880 2 N s 198 3.188443 8 C s
142 -2.911699 5 C dxz 257 -2.793915 10 C px
Vector 226 Occ=0.000000D+00 E= 1.847085D+00
MO Center= -2.4D-01, -3.4D-01, -8.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.041297 2 N s 43 -6.991775 2 N s
310 6.818003 12 N s 314 -6.632084 12 N s
159 -6.354409 6 C s 256 5.907184 10 C s
101 3.828703 4 C s 283 3.676225 11 C py
198 -3.342628 8 C s 97 -3.250921 4 C s
Vector 227 Occ=0.000000D+00 E= 1.877213D+00
MO Center= 1.0D-01, 1.7D-01, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.656540 2 N s 310 -4.699282 12 N s
155 -3.428072 6 C s 159 -3.344550 6 C s
43 -3.261697 2 N s 172 -2.827057 6 C dyy
194 -2.806690 8 C s 339 2.781349 13 O s
101 2.743368 4 C s 142 2.586266 5 C dxz
Vector 228 Occ=0.000000D+00 E= 1.885805D+00
MO Center= -5.5D-01, 8.3D-02, -3.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.559344 12 N s 99 -6.426469 4 C py
283 -6.223486 11 C py 97 6.015978 4 C s
281 -5.429542 11 C s 314 -4.825197 12 N s
155 4.394104 6 C s 159 -4.197833 6 C s
256 3.880409 10 C s 39 2.621527 2 N s
Vector 229 Occ=0.000000D+00 E= 1.898461D+00
MO Center= 9.2D-02, -4.7D-01, 5.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -5.541578 11 C py 97 5.069440 4 C s
310 -4.135381 12 N s 252 -3.769154 10 C s
198 3.371269 8 C s 99 -3.174699 4 C py
39 -2.964819 2 N s 130 -2.700946 5 C s
253 2.293299 10 C px 115 -2.224119 4 C dyz
Vector 230 Occ=0.000000D+00 E= 1.911531D+00
MO Center= 1.2D-01, 5.6D-02, -3.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.082032 2 N s 310 -5.932666 12 N s
256 -5.026202 10 C s 314 4.849396 12 N s
257 -3.583526 10 C px 161 -3.527704 6 C py
200 -3.172914 8 C py 43 -2.992738 2 N s
223 2.683263 9 O s 287 2.648866 11 C py
Vector 231 Occ=0.000000D+00 E= 1.939694D+00
MO Center= -1.8D-01, 8.0D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.795352 2 N s 314 -4.819942 12 N s
97 -4.775847 4 C s 115 -3.595964 4 C dyz
252 3.514156 10 C s 310 3.223639 12 N s
389 3.218495 15 H s 144 -2.995546 5 C dyz
112 -2.954298 4 C dxy 256 2.909734 10 C s
Vector 232 Occ=0.000000D+00 E= 1.958185D+00
MO Center= -4.6D-02, 1.2D-01, 3.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.838934 4 C s 283 -7.687878 11 C py
99 -5.744852 4 C py 281 -4.317391 11 C s
253 3.960266 10 C px 143 3.286974 5 C dyy
43 -3.182460 2 N s 155 2.998642 6 C s
389 -2.862579 15 H s 122 2.672986 5 C s
Vector 233 Occ=0.000000D+00 E= 2.075998D+00
MO Center= 4.9D-01, -1.3D+00, 6.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.572290 12 N s 198 -3.707158 8 C s
298 3.417452 11 C dyy 194 -2.770628 8 C s
253 2.648848 10 C px 130 2.499816 5 C s
248 -2.459320 10 C s 266 -2.394554 10 C dxx
223 -2.321324 9 O s 151 -2.301895 6 C s
Vector 234 Occ=0.000000D+00 E= 2.089822D+00
MO Center= 6.1D-01, 6.9D-02, 1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.668478 2 N s 122 3.668419 5 C s
298 3.600529 11 C dyy 143 3.319023 5 C dyy
151 -3.069936 6 C s 93 -2.985046 4 C s
169 -2.895872 6 C dxx 389 -2.638382 15 H s
176 2.434701 7 H s 212 2.423125 8 C dyz
Vector 235 Occ=0.000000D+00 E= 2.099764D+00
MO Center= -6.3D-01, 1.4D+00, -9.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -6.465012 10 C s 281 6.364196 11 C s
126 6.118692 5 C s 97 -4.910231 4 C s
194 4.445989 8 C s 155 -3.910723 6 C s
310 -3.548528 12 N s 176 -3.011776 7 H s
198 2.995403 8 C s 254 -2.952510 10 C py
Vector 236 Occ=0.000000D+00 E= 2.123474D+00
MO Center= -4.6D-03, -1.5D+00, 3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.721801 10 C s 281 -4.081099 11 C s
254 3.094186 10 C py 194 -3.051290 8 C s
126 -2.444220 5 C s 97 2.285191 4 C s
155 2.238790 6 C s 314 1.931171 12 N s
39 1.884390 2 N s 198 1.883640 8 C s
Vector 237 Occ=0.000000D+00 E= 2.216468D+00
MO Center= -3.6D-01, -1.7D-01, -1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 8.030336 10 C s 198 -7.120717 8 C s
257 5.129309 10 C px 143 4.762680 5 C dyy
389 -4.694149 15 H s 310 4.478710 12 N s
259 4.113668 10 C pz 130 3.473011 5 C s
287 -3.385497 11 C py 200 3.359744 8 C py
Vector 238 Occ=0.000000D+00 E= 2.243546D+00
MO Center= -9.4D-02, 2.2D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 6.397477 7 H s 143 6.194485 5 C dyy
389 -5.475890 15 H s 171 -5.246682 6 C dxz
281 4.807563 11 C s 151 -4.743620 6 C s
122 4.474670 5 C s 169 -4.286149 6 C dxx
310 -4.142798 12 N s 174 -3.382882 6 C dzz
Vector 239 Occ=0.000000D+00 E= 2.286962D+00
MO Center= -4.0D-01, 2.0D-01, -3.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.890624 7 H s 389 -3.622728 15 H s
314 -3.510694 12 N s 143 3.478813 5 C dyy
155 3.488067 6 C s 171 -3.234397 6 C dxz
126 -3.019854 5 C s 169 -2.650023 6 C dxx
151 -2.469176 6 C s 194 -2.315613 8 C s
Vector 240 Occ=0.000000D+00 E= 2.314502D+00
MO Center= -4.5D-01, -1.5D-01, -2.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.912199 2 N s 143 -2.349794 5 C dyy
114 2.215689 4 C dyy 122 -2.191635 5 C s
93 2.147785 4 C s 298 -2.142553 11 C dyy
296 2.060602 11 C dxy 151 2.028197 6 C s
248 2.037070 10 C s 389 1.963630 15 H s
Vector 241 Occ=0.000000D+00 E= 2.382428D+00
MO Center= 1.6D-01, -8.2D-01, 2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -3.723145 12 N s 298 3.702062 11 C dyy
195 -3.334980 8 C px 283 3.237877 11 C py
159 3.199169 6 C s 99 2.996028 4 C py
266 -3.004117 10 C dxx 97 -2.925704 4 C s
281 2.856812 11 C s 93 -2.438957 4 C s
Vector 242 Occ=0.000000D+00 E= 2.426735D+00
MO Center= 2.5D-01, -1.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.794835 6 C s 176 6.045364 7 H s
389 -5.390363 15 H s 170 -5.045020 6 C dxy
298 -4.964998 11 C dyy 126 -4.728885 5 C s
171 -4.687833 6 C dxz 209 -4.616493 8 C dxy
39 4.457937 2 N s 143 4.419927 5 C dyy
Vector 243 Occ=0.000000D+00 E= 2.495724D+00
MO Center= -3.1D-01, -1.1D+00, 1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 5.851432 12 N s 314 -5.673150 12 N s
368 -5.042531 14 O s 339 -4.829473 13 O s
68 -3.891203 3 O s 223 -3.590306 9 O s
39 2.811540 2 N s 194 2.453323 8 C s
252 2.417512 10 C s 312 -2.258229 12 N py
Vector 244 Occ=0.000000D+00 E= 2.509794D+00
MO Center= -4.9D-01, 1.2D+00, -8.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.088905 2 N s 68 -6.413623 3 O s
310 -4.744714 12 N s 10 -4.535938 1 O s
97 -3.734968 4 C s 101 -3.669401 4 C s
281 3.680743 11 C s 159 3.519917 6 C s
70 3.394384 3 O py 339 3.204690 13 O s
Vector 245 Occ=0.000000D+00 E= 2.520452D+00
MO Center= -5.6D-02, 9.9D-01, -3.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.277788 7 H s 39 3.138097 2 N s
143 2.774984 5 C dyy 252 -2.757076 10 C s
126 2.742422 5 C s 389 -2.712001 15 H s
10 -2.626048 1 O s 113 -2.577053 4 C dxz
170 -2.523351 6 C dxy 171 -2.479608 6 C dxz
Vector 246 Occ=0.000000D+00 E= 2.537149D+00
MO Center= 6.9D-01, -9.4D-01, 4.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.304005 6 C s 368 -5.295950 14 O s
256 -5.258875 10 C s 223 4.980338 9 O s
155 -4.614800 6 C s 209 4.154767 8 C dxy
257 -3.606527 10 C px 200 -3.295970 8 C py
170 3.134990 6 C dxy 389 3.036426 15 H s
Vector 247 Occ=0.000000D+00 E= 2.559957D+00
MO Center= 1.4D-01, -1.2D+00, 2.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.216679 13 O s 223 -6.002006 9 O s
10 5.324543 1 O s 281 -5.138943 11 C s
313 -4.797886 12 N pz 97 4.211443 4 C s
155 4.127889 6 C s 195 4.127798 8 C px
368 -4.091922 14 O s 99 -3.826821 4 C py
Vector 248 Occ=0.000000D+00 E= 2.571972D+00
MO Center= -7.1D-01, 9.1D-01, -1.1D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.330240 1 O s 159 6.651682 6 C s
68 -5.948437 3 O s 41 5.767948 2 N py
101 -4.584755 4 C s 42 4.342913 2 N pz
339 -3.876936 13 O s 13 3.576714 1 O pz
99 -3.549901 4 C py 72 -3.232374 3 O s
Vector 249 Occ=0.000000D+00 E= 2.597752D+00
MO Center= 7.0D-01, -1.3D+00, 5.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -7.445511 9 O s 159 6.795717 6 C s
256 -3.881396 10 C s 368 3.758758 14 O s
101 -3.521290 4 C s 194 3.510184 8 C s
190 3.358925 8 C s 200 -3.175919 8 C py
252 3.132375 10 C s 225 -2.883211 9 O py
Vector 250 Occ=0.000000D+00 E= 2.681854D+00
MO Center= -1.7D-01, -1.7D+00, 4.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.550298 12 N s 97 3.304751 4 C s
281 -3.189181 11 C s 343 -3.055706 13 O s
372 -2.737531 14 O s 256 -2.497962 10 C s
43 -2.461775 2 N s 326 2.466885 12 N dxz
368 2.314656 14 O s 99 -2.031610 4 C py
Vector 251 Occ=0.000000D+00 E= 2.689625D+00
MO Center= -7.8D-01, 1.9D+00, -1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.866946 2 N s 57 3.471817 2 N dyz
314 3.320669 12 N s 14 -3.170897 1 O s
72 -2.637808 3 O s 68 2.030740 3 O s
115 -1.886200 4 C dyz 54 1.838291 2 N dxy
114 -1.793676 4 C dyy 343 -1.800644 13 O s
Vector 252 Occ=0.000000D+00 E= 2.747615D+00
MO Center= 5.9D-01, 3.2D-01, 7.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.810538 8 C s 130 -3.814385 5 C s
252 3.209488 10 C s 283 3.192942 11 C py
97 -2.845403 4 C s 39 2.353184 2 N s
310 -2.345908 12 N s 99 2.014040 4 C py
372 1.895898 14 O s 314 -1.747925 12 N s
Vector 253 Occ=0.000000D+00 E= 2.824218D+00
MO Center= 6.8D-01, 6.0D-01, 6.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.114277 2 N s 97 -2.622185 4 C s
223 2.117081 9 O s 159 -2.024404 6 C s
310 -1.892604 12 N s 283 1.881831 11 C py
314 -1.753961 12 N s 389 -1.684705 15 H s
198 1.621132 8 C s 101 1.567069 4 C s
Vector 254 Occ=0.000000D+00 E= 2.862687D+00
MO Center= 8.0D-01, 1.3D+00, 9.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.391571 7 H s 223 -3.995096 9 O s
155 3.807711 6 C s 97 -3.438777 4 C s
389 2.981049 15 H s 195 2.947069 8 C px
283 2.851969 11 C py 99 2.431472 4 C py
196 -2.349430 8 C py 159 2.323131 6 C s
Vector 255 Occ=0.000000D+00 E= 2.912017D+00
MO Center= 6.6D-01, 4.7D-01, 6.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.204258 5 C s 155 -5.571321 6 C s
128 -3.651759 5 C py 156 2.562963 6 C px
389 2.288067 15 H s 97 -2.209540 4 C s
252 -2.028758 10 C s 198 -1.936932 8 C s
158 1.875146 6 C pz 130 1.822661 5 C s
Vector 256 Occ=0.000000D+00 E= 2.934409D+00
MO Center= -5.9D-02, 1.7D-01, 7.0D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.024778 6 C s 281 -4.986594 11 C s
126 -3.406114 5 C s 99 -2.434242 4 C py
176 2.421128 7 H s 389 -2.323475 15 H s
143 2.203912 5 C dyy 151 -2.121047 6 C s
161 2.128585 6 C py 223 -2.079778 9 O s
Vector 257 Occ=0.000000D+00 E= 2.947701D+00
MO Center= 4.7D-01, 2.3D-01, 4.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.035635 6 C s 314 3.002853 12 N s
126 -2.562314 5 C s 156 -1.732933 6 C px
158 -1.576581 6 C pz 223 -1.563589 9 O s
176 1.523180 7 H s 159 -1.482302 6 C s
101 1.460444 4 C s 195 1.375353 8 C px
Vector 258 Occ=0.000000D+00 E= 2.976819D+00
MO Center= 6.0D-01, 3.4D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.062068 6 C s 256 4.626692 10 C s
159 -4.444845 6 C s 126 -3.690084 5 C s
200 2.604075 8 C py 252 2.429650 10 C s
287 -2.418209 11 C py 194 -2.392728 8 C s
389 -2.378199 15 H s 161 2.289608 6 C py
Vector 259 Occ=0.000000D+00 E= 3.049008D+00
MO Center= -2.6D-02, 1.6D-01, 2.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.685211 5 C s 155 -1.887353 6 C s
314 1.854931 12 N s 252 -1.614356 10 C s
343 -1.580176 13 O s 122 -1.513736 5 C s
97 -1.353048 4 C s 41 1.346074 2 N py
389 1.311539 15 H s 339 1.202981 13 O s
Vector 260 Occ=0.000000D+00 E= 3.079755D+00
MO Center= 4.3D-01, 5.2D-01, 4.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.855527 5 C s 155 -4.265035 6 C s
43 3.264829 2 N s 198 3.274819 8 C s
314 3.149506 12 N s 128 -2.458862 5 C py
10 2.404741 1 O s 97 -2.377140 4 C s
310 -2.064635 12 N s 122 -1.963513 5 C s
Vector 261 Occ=0.000000D+00 E= 3.099031D+00
MO Center= 4.0D-01, 5.0D-01, 3.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.532128 10 C s 159 3.462214 6 C s
155 2.921841 6 C s 39 2.297116 2 N s
281 -2.180251 11 C s 101 -2.064563 4 C s
14 -1.783934 1 O s 10 1.592170 1 O s
368 1.536698 14 O s 200 -1.520114 8 C py
Vector 262 Occ=0.000000D+00 E= 3.133268D+00
MO Center= -1.3D-01, 2.1D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.477084 6 C s 101 3.319378 4 C s
43 -2.990179 2 N s 14 2.839929 1 O s
97 -2.810081 4 C s 372 2.489986 14 O s
10 -1.959476 1 O s 267 1.879439 10 C dxy
155 1.811930 6 C s 277 1.713291 11 C s
Vector 263 Occ=0.000000D+00 E= 3.149501D+00
MO Center= 5.7D-01, -1.5D-01, 3.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.087265 9 O s 198 6.295602 8 C s
155 -6.191901 6 C s 126 4.693097 5 C s
372 3.954774 14 O s 130 -3.740864 5 C s
101 2.893007 4 C s 194 2.844202 8 C s
159 -2.778797 6 C s 195 -2.788439 8 C px
Vector 264 Occ=0.000000D+00 E= 3.163216D+00
MO Center= 5.1D-01, -8.9D-01, 6.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.659194 12 N s 343 -6.162390 13 O s
339 5.795218 13 O s 223 4.761279 9 O s
198 3.925537 8 C s 126 3.394707 5 C s
256 -2.808577 10 C s 281 2.819345 11 C s
101 2.549615 4 C s 155 -2.444131 6 C s
Vector 265 Occ=0.000000D+00 E= 3.180764D+00
MO Center= -7.2D-02, 4.6D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.902987 6 C s 314 -3.647991 12 N s
126 -3.249573 5 C s 194 -2.736151 8 C s
283 -2.643895 11 C py 72 2.351617 3 O s
368 -2.258068 14 O s 372 2.114809 14 O s
99 -1.884696 4 C py 128 1.877048 5 C py
Vector 266 Occ=0.000000D+00 E= 3.209256D+00
MO Center= -2.0D-01, 8.4D-02, -3.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.941803 2 N s 72 -7.386803 3 O s
101 -6.584348 4 C s 314 -5.618742 12 N s
103 -5.300996 4 C py 368 -5.314133 14 O s
68 5.118252 3 O s 372 5.085847 14 O s
10 4.720711 1 O s 223 4.722999 9 O s
Vector 267 Occ=0.000000D+00 E= 3.232808D+00
MO Center= -4.7D-01, 9.6D-01, -9.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.420074 1 O s 10 -8.883172 1 O s
43 -6.751328 2 N s 72 -5.987214 3 O s
45 5.651388 2 N py 198 -4.819009 8 C s
46 4.172622 2 N pz 314 -3.654452 12 N s
343 3.318185 13 O s 285 2.910878 11 C s
Vector 268 Occ=0.000000D+00 E= 3.238512D+00
MO Center= 2.0D-01, 1.3D+00, -4.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.978624 3 O s 101 6.456445 4 C s
159 -6.390609 6 C s 68 -5.997609 3 O s
103 5.014485 4 C py 45 -4.572500 2 N py
43 -4.418408 2 N s 194 4.150882 8 C s
155 -3.794043 6 C s 131 3.538016 5 C px
Vector 269 Occ=0.000000D+00 E= 3.252874D+00
MO Center= -1.1D-01, -7.8D-01, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -10.000255 14 O s 343 9.133660 13 O s
368 7.063142 14 O s 339 -6.107218 13 O s
317 -5.859639 12 N pz 315 -5.088285 12 N px
14 -4.936683 1 O s 10 4.449321 1 O s
159 -3.933261 6 C s 198 -3.485901 8 C s
Vector 270 Occ=0.000000D+00 E= 3.261811D+00
MO Center= 1.9D-01, -9.5D-02, 1.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.744774 14 O s 72 6.776201 3 O s
343 -6.103305 13 O s 223 -5.989248 9 O s
368 -5.739198 14 O s 14 -5.601126 1 O s
68 -5.615446 3 O s 10 4.917931 1 O s
339 4.734053 13 O s 45 -4.003027 2 N py
Vector 271 Occ=0.000000D+00 E= 3.263369D+00
MO Center= -6.9D-02, -2.8D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.270631 12 N s 43 9.017066 2 N s
72 -8.018728 3 O s 343 -7.691943 13 O s
159 7.057687 6 C s 101 -6.349003 4 C s
339 6.098916 13 O s 68 5.468419 3 O s
368 3.995484 14 O s 256 -3.593761 10 C s
Vector 272 Occ=0.000000D+00 E= 3.291952D+00
MO Center= 6.3D-01, 6.1D-01, 5.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.162163 9 O s 252 -5.730080 10 C s
198 4.783008 8 C s 72 3.562670 3 O s
97 3.252096 4 C s 68 -2.783900 3 O s
195 -2.673661 8 C px 43 -2.546842 2 N s
101 2.503111 4 C s 130 -2.420154 5 C s
Vector 273 Occ=0.000000D+00 E= 3.302414D+00
MO Center= -7.2D-03, 1.6D-03, 1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.282690 13 O s 72 -6.043141 3 O s
314 -5.313905 12 N s 198 -4.958580 8 C s
68 4.330466 3 O s 256 4.255095 10 C s
259 4.124673 10 C pz 372 -4.030560 14 O s
315 -3.894251 12 N px 317 -3.893520 12 N pz
Vector 274 Occ=0.000000D+00 E= 3.335949D+00
MO Center= 3.6D-01, 3.8D-01, 3.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.776925 9 O s 252 -4.365414 10 C s
126 3.449088 5 C s 159 -3.336543 6 C s
195 -3.034766 8 C px 10 -2.691343 1 O s
43 -2.307816 2 N s 372 -2.318081 14 O s
368 2.293560 14 O s 314 1.992475 12 N s
Vector 275 Occ=0.000000D+00 E= 3.345308D+00
MO Center= 3.2D-01, 7.2D-01, 4.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -3.965742 10 C s 194 3.649411 8 C s
198 -2.345845 8 C s 130 2.163032 5 C s
372 -2.163857 14 O s 126 1.862197 5 C s
314 1.866701 12 N s 281 -1.850586 11 C s
368 1.806837 14 O s 298 -1.755315 11 C dyy
Vector 276 Occ=0.000000D+00 E= 3.364594D+00
MO Center= 3.5D-01, 2.7D-01, 4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.412891 4 C s 43 -2.986189 2 N s
159 2.470531 6 C s 14 2.371788 1 O s
126 -2.378978 5 C s 314 2.109252 12 N s
176 1.935672 7 H s 93 -1.923398 4 C s
194 -1.822082 8 C s 45 1.555091 2 N py
Vector 277 Occ=0.000000D+00 E= 3.382022D+00
MO Center= 4.5D-01, 8.6D-01, 4.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.148005 6 C s 194 -6.191402 8 C s
281 -4.427565 11 C s 97 4.215674 4 C s
128 4.107849 5 C py 198 3.419944 8 C s
126 -3.372583 5 C s 99 -2.932301 4 C py
256 -2.866431 10 C s 157 -2.818112 6 C py
Vector 278 Occ=0.000000D+00 E= 3.406834D+00
MO Center= 5.4D-01, 6.2D-01, 6.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.006803 5 C s 159 -6.244943 6 C s
256 5.030931 10 C s 343 4.519589 13 O s
339 -3.376108 13 O s 259 3.093917 10 C pz
314 -3.086739 12 N s 257 2.940052 10 C px
194 2.848196 8 C s 200 2.825247 8 C py
Vector 279 Occ=0.000000D+00 E= 3.452959D+00
MO Center= 9.8D-01, 3.6D-01, 8.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.976928 6 C s 126 5.703640 5 C s
194 4.639683 8 C s 97 -3.538541 4 C s
252 -3.433326 10 C s 281 2.480549 11 C s
156 2.377574 6 C px 128 -2.337290 5 C py
158 2.164642 6 C pz 310 2.106004 12 N s
Vector 280 Occ=0.000000D+00 E= 3.468930D+00
MO Center= 8.2D-01, -4.3D-02, 6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.794207 6 C s 339 -2.771290 13 O s
97 2.598515 4 C s 101 -2.168314 4 C s
157 -1.845166 6 C py 343 1.838274 13 O s
212 -1.713898 8 C dyz 252 -1.667272 10 C s
161 1.576173 6 C py 368 1.581779 14 O s
Vector 281 Occ=0.000000D+00 E= 3.487922D+00
MO Center= 2.9D-01, 1.4D-01, 3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.851444 6 C s 97 2.740668 4 C s
252 -2.511373 10 C s 39 -2.045201 2 N s
68 2.004075 3 O s 126 -1.732310 5 C s
122 1.680239 5 C s 281 1.649688 11 C s
194 -1.623897 8 C s 266 -1.398908 10 C dxx
Vector 282 Occ=0.000000D+00 E= 3.516601D+00
MO Center= 4.9D-01, 1.7D-01, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.775038 11 C s 310 -3.326156 12 N s
194 -2.811264 8 C s 101 -2.623194 4 C s
159 2.571292 6 C s 254 -2.553819 10 C py
339 2.486689 13 O s 223 -2.303281 9 O s
209 -2.206963 8 C dxy 190 1.858675 8 C s
Vector 283 Occ=0.000000D+00 E= 3.525158D+00
MO Center= 6.4D-01, 4.2D-01, 5.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.374975 6 C s 252 -5.304032 10 C s
101 -4.361040 4 C s 97 2.908629 4 C s
39 -2.600252 2 N s 194 -2.179015 8 C s
314 2.067824 12 N s 170 -1.953234 6 C dxy
209 -1.950754 8 C dxy 195 -1.894447 8 C px
Vector 284 Occ=0.000000D+00 E= 3.545970D+00
MO Center= 1.0D-01, 9.9D-01, 2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.088849 5 C s 252 -3.652587 10 C s
281 3.461834 11 C s 100 -3.443671 4 C pz
98 -2.997300 4 C px 97 -2.786885 4 C s
129 -2.036806 5 C pz 389 -2.018242 15 H s
282 1.949924 11 C px 283 -1.745473 11 C py
Vector 285 Occ=0.000000D+00 E= 3.560568D+00
MO Center= 7.1D-01, 1.3D-01, 5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.318325 11 C s 97 -4.423513 4 C s
194 3.784618 8 C s 195 -3.243920 8 C px
252 -3.225648 10 C s 253 -3.128206 10 C px
256 -2.673436 10 C s 283 2.596639 11 C py
254 -2.377504 10 C py 198 2.265752 8 C s
Vector 286 Occ=0.000000D+00 E= 3.575983D+00
MO Center= 3.5D-01, 2.9D-01, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.485446 4 C s 126 -6.118376 5 C s
155 4.396395 6 C s 281 -4.348789 11 C s
128 3.570763 5 C py 194 -3.383695 8 C s
159 2.822811 6 C s 156 -2.604152 6 C px
256 -2.393994 10 C s 257 -2.398547 10 C px
Vector 287 Occ=0.000000D+00 E= 3.603854D+00
MO Center= 2.1D-01, 1.1D-01, 1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.044362 11 C s 97 -5.344491 4 C s
194 4.673477 8 C s 252 -3.245714 10 C s
99 3.030647 4 C py 283 2.787143 11 C py
155 -2.764902 6 C s 198 -2.468355 8 C s
257 2.176075 10 C px 159 -2.143613 6 C s
Vector 288 Occ=0.000000D+00 E= 3.632973D+00
MO Center= -6.1D-02, 5.5D-01, -2.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.925636 8 C s 252 -3.542725 10 C s
155 -2.860563 6 C s 314 2.726704 12 N s
253 -2.140435 10 C px 159 1.615475 6 C s
343 -1.573368 13 O s 99 1.519256 4 C py
256 -1.435087 10 C s 389 1.381656 15 H s
Vector 289 Occ=0.000000D+00 E= 3.641857D+00
MO Center= 5.1D-01, 7.8D-01, 6.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.836165 6 C s 161 -2.707285 6 C py
281 2.542158 11 C s 198 -2.387118 8 C s
159 2.285160 6 C s 126 -2.072661 5 C s
130 2.047282 5 C s 128 1.975653 5 C py
158 -1.809873 6 C pz 200 -1.782835 8 C py
Vector 290 Occ=0.000000D+00 E= 3.663866D+00
MO Center= 2.0D-01, 1.0D-02, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.948451 4 C s 281 -4.677301 11 C s
198 -3.060359 8 C s 99 -2.845339 4 C py
159 -2.242823 6 C s 196 2.250343 8 C py
130 2.225323 5 C s 194 2.232562 8 C s
157 2.075415 6 C py 283 -1.923066 11 C py
Vector 291 Occ=0.000000D+00 E= 3.678086D+00
MO Center= 1.3D-01, 2.6D-01, 2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.523501 10 C s 194 -5.937337 8 C s
281 -5.962345 11 C s 97 4.699498 4 C s
126 -3.288801 5 C s 155 3.196548 6 C s
254 2.426586 10 C py 172 -2.357158 6 C dyy
122 2.242732 5 C s 389 -2.194258 15 H s
Vector 292 Occ=0.000000D+00 E= 3.695573D+00
MO Center= 2.7D-01, 4.2D-01, 2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.832115 11 C s 176 -2.747413 7 H s
254 -2.691826 10 C py 314 -2.311888 12 N s
253 2.263012 10 C px 151 2.229369 6 C s
310 -2.168561 12 N s 122 -2.111006 5 C s
389 2.018383 15 H s 169 1.917387 6 C dxx
Vector 293 Occ=0.000000D+00 E= 3.730980D+00
MO Center= 4.3D-01, 3.3D-01, 4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.842869 4 C s 281 -4.628876 11 C s
252 4.009121 10 C s 159 -3.495577 6 C s
283 -3.459444 11 C py 126 -3.285475 5 C s
256 2.905668 10 C s 155 2.818482 6 C s
99 -2.609788 4 C py 267 2.599643 10 C dxy
Vector 294 Occ=0.000000D+00 E= 3.795950D+00
MO Center= -1.4D-01, 4.9D-01, -2.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 4.021493 15 H s 256 3.789808 10 C s
159 -3.613437 6 C s 143 -3.357763 5 C dyy
161 3.190247 6 C py 200 3.109963 8 C py
257 3.058790 10 C px 115 -2.446687 4 C dyz
283 -2.373372 11 C py 126 2.245089 5 C s
Vector 295 Occ=0.000000D+00 E= 3.807574D+00
MO Center= 4.6D-01, 9.1D-02, 4.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.768279 4 C s 194 -4.393600 8 C s
283 -4.190634 11 C py 99 -3.528193 4 C py
155 3.151840 6 C s 267 2.834448 10 C dxy
281 -2.553419 11 C s 156 -2.441945 6 C px
253 2.435605 10 C px 211 2.282471 8 C dyy
Vector 296 Occ=0.000000D+00 E= 3.818714D+00
MO Center= -7.4D-02, 5.1D-01, 1.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.463827 11 C s 155 3.095348 6 C s
176 3.004683 7 H s 198 2.959399 8 C s
151 -2.900406 6 C s 252 -2.745388 10 C s
126 -2.527926 5 C s 130 -2.229872 5 C s
99 2.192613 4 C py 97 -2.094485 4 C s
Vector 297 Occ=0.000000D+00 E= 3.860899D+00
MO Center= 2.3D-01, 6.4D-01, 2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.087393 6 C s 114 -2.595535 4 C dyy
283 2.563814 11 C py 159 -2.540383 6 C s
101 2.418261 4 C s 277 2.067897 11 C s
95 2.051503 4 C py 209 2.048576 8 C dxy
298 1.996996 11 C dyy 72 1.885909 3 O s
Vector 298 Occ=0.000000D+00 E= 3.913040D+00
MO Center= -1.0D-01, 3.0D-01, -3.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 9.101778 10 C s 281 -8.766662 11 C s
97 7.357619 4 C s 194 -6.960095 8 C s
126 -6.325235 5 C s 155 6.018485 6 C s
159 3.979235 6 C s 254 3.677384 10 C py
101 -3.031211 4 C s 128 2.837969 5 C py
Vector 299 Occ=0.000000D+00 E= 3.924577D+00
MO Center= 3.6D-01, -9.9D-02, 5.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.602221 10 C s 126 -3.638966 5 C s
281 -3.647111 11 C s 194 -3.025668 8 C s
97 2.814882 4 C s 389 -2.233896 15 H s
143 2.162816 5 C dyy 254 2.150701 10 C py
314 1.963614 12 N s 198 1.849810 8 C s
Vector 300 Occ=0.000000D+00 E= 3.952532D+00
MO Center= 1.0D+00, 1.5D+00, 1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.441555 8 C s 130 -2.803189 5 C s
101 2.181435 4 C s 126 1.968763 5 C s
159 -1.668898 6 C s 100 -1.550676 4 C pz
43 -1.480244 2 N s 257 -1.231898 10 C px
283 -1.132858 11 C py 102 1.097096 4 C px
Vector 301 Occ=0.000000D+00 E= 3.966363D+00
MO Center= 7.5D-01, 4.9D-01, 7.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.838798 6 C s 176 4.824756 7 H s
170 -4.747414 6 C dxy 281 -4.201881 11 C s
171 -3.681895 6 C dxz 126 -2.694355 5 C s
254 2.662997 10 C py 161 -2.413791 6 C py
209 -2.399942 8 C dxy 173 -2.291355 6 C dyz
Vector 302 Occ=0.000000D+00 E= 3.982437D+00
MO Center= 2.3D-01, 7.1D-01, 3.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.815022 5 C s 97 -6.816576 4 C s
155 -5.917929 6 C s 281 5.688317 11 C s
122 -5.170231 5 C s 143 -4.713447 5 C dyy
389 4.592858 15 H s 151 3.528278 6 C s
176 -3.431545 7 H s 252 -3.224229 10 C s
Vector 303 Occ=0.000000D+00 E= 4.005946D+00
MO Center= 9.1D-01, 1.8D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.670392 6 C s 155 3.516545 6 C s
126 -2.898517 5 C s 194 -2.771454 8 C s
281 -2.275973 11 C s 101 -2.131582 4 C s
252 2.052236 10 C s 97 1.806701 4 C s
170 1.693124 6 C dxy 209 1.664647 8 C dxy
Vector 304 Occ=0.000000D+00 E= 4.077768D+00
MO Center= 4.7D-01, 1.7D-01, 4.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.138445 4 C s 298 -4.011298 11 C dyy
97 -3.862621 4 C s 277 -3.488590 11 C s
151 3.132547 6 C s 281 3.124244 11 C s
114 2.830375 4 C dyy 172 2.660475 6 C dyy
198 2.612139 8 C s 176 -2.543727 7 H s
Vector 305 Occ=0.000000D+00 E= 4.129020D+00
MO Center= 8.4D-01, 4.2D-01, 7.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.966440 15 H s 252 -2.785916 10 C s
143 -2.601410 5 C dyy 209 2.437242 8 C dxy
171 2.381174 6 C dxz 176 -2.231829 7 H s
170 2.218945 6 C dxy 159 2.113702 6 C s
97 1.945296 4 C s 223 -1.840646 9 O s
Vector 306 Occ=0.000000D+00 E= 4.155372D+00
MO Center= 6.5D-01, 1.1D+00, 7.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.561333 4 C s 126 -3.438437 5 C s
256 3.193012 10 C s 252 -2.719696 10 C s
194 2.383279 8 C s 200 2.291363 8 C py
257 2.271118 10 C px 161 2.245312 6 C py
281 -2.060387 11 C s 93 -1.874928 4 C s
Vector 307 Occ=0.000000D+00 E= 4.216912D+00
MO Center= 1.0D+00, 1.6D+00, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.713746 6 C s 159 -5.837457 6 C s
126 -4.575918 5 C s 127 -4.574976 5 C px
157 4.559195 6 C py 198 -4.003412 8 C s
156 -3.695841 6 C px 99 -3.636488 4 C py
101 3.580060 4 C s 129 -3.302153 5 C pz
Vector 308 Occ=0.000000D+00 E= 4.254005D+00
MO Center= 1.0D+00, 5.7D-01, 9.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.276980 7 H s 159 3.835105 6 C s
171 -3.344866 6 C dxz 252 2.923064 10 C s
101 -2.831760 4 C s 155 -2.777923 6 C s
389 -2.673191 15 H s 281 -2.532273 11 C s
194 2.421569 8 C s 143 2.324920 5 C dyy
Vector 309 Occ=0.000000D+00 E= 4.310028D+00
MO Center= 1.4D-01, 5.5D-01, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 4.077706 11 C dyy 115 -3.419456 4 C dyz
209 3.022546 8 C dxy 170 2.877150 6 C dxy
281 2.862106 11 C s 151 -2.713861 6 C s
172 -2.657849 6 C dyy 198 2.635515 8 C s
277 2.627275 11 C s 266 -2.575952 10 C dxx
Vector 310 Occ=0.000000D+00 E= 4.401085D+00
MO Center= -5.5D-01, -1.0D+00, -6.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.258588 11 C py 99 2.855374 4 C py
198 -2.460767 8 C s 97 -2.180570 4 C s
253 -1.820543 10 C px 281 1.783397 11 C s
343 1.610420 13 O s 101 -1.588844 4 C s
317 -1.509599 12 N pz 372 -1.493319 14 O s
Vector 311 Occ=0.000000D+00 E= 4.437699D+00
MO Center= -7.9D-01, 7.4D-01, -8.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.820733 6 C s 101 -6.752526 4 C s
103 -3.415497 4 C py 131 -3.249721 5 C px
72 -2.712232 3 O s 104 -2.661079 4 C pz
45 2.473682 2 N py 133 -2.263308 5 C pz
130 -2.137765 5 C s 160 -1.990370 6 C px
Vector 312 Occ=0.000000D+00 E= 4.524820D+00
MO Center= -2.1D-02, 4.8D-01, 9.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.661931 11 C s 126 3.443968 5 C s
97 2.470034 4 C s 277 1.590445 11 C s
93 -1.258180 4 C s 223 1.224668 9 O s
249 1.161119 10 C px 132 1.134269 5 C py
176 -1.120094 7 H s 122 -1.018529 5 C s
Vector 313 Occ=0.000000D+00 E= 4.609749D+00
MO Center= -2.0D-01, -9.3D-01, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.905047 4 C s 198 2.683898 8 C s
389 -2.637315 15 H s 143 2.256290 5 C dyy
159 -1.980853 6 C s 176 1.966664 7 H s
97 1.950578 4 C s 103 1.804314 4 C py
252 -1.770098 10 C s 133 1.621826 5 C pz
Vector 314 Occ=0.000000D+00 E= 4.691470D+00
MO Center= -6.5D-01, 1.5D+00, -8.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.289388 2 N s 126 -2.005367 5 C s
252 1.839936 10 C s 101 1.805630 4 C s
122 1.694754 5 C s 114 -1.651018 4 C dyy
248 -1.609270 10 C s 93 -1.577350 4 C s
159 -1.393178 6 C s 298 1.387672 11 C dyy
Vector 315 Occ=0.000000D+00 E= 4.749087D+00
MO Center= 1.3D-01, -2.9D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.612799 15 H s 176 -3.132557 7 H s
143 -2.932214 5 C dyy 97 -2.534826 4 C s
171 2.307324 6 C dxz 310 -2.077225 12 N s
93 1.995465 4 C s 144 -1.680670 5 C dyz
122 -1.641868 5 C s 159 -1.643482 6 C s
Vector 316 Occ=0.000000D+00 E= 4.805365D+00
MO Center= -5.2D-01, 1.3D+00, -6.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.081902 5 C s 159 2.067472 6 C s
256 -1.560364 10 C s 298 -1.200516 11 C dyy
48 1.078131 2 N dxy 257 -1.064417 10 C px
54 -1.020141 2 N dxy 283 -0.956291 11 C py
99 -0.940934 4 C py 132 0.938259 5 C py
Vector 317 Occ=0.000000D+00 E= 4.828846D+00
MO Center= 8.9D-01, 6.1D-01, 1.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.283900 6 C s 194 1.663795 8 C s
389 1.425618 15 H s 177 -1.346221 7 H s
160 1.315830 6 C px 126 1.261404 5 C s
130 1.266148 5 C s 200 -1.219943 8 C py
201 -1.200595 8 C pz 176 -1.168602 7 H s
Vector 318 Occ=0.000000D+00 E= 4.853814D+00
MO Center= -2.6D-01, -5.1D-01, -7.3D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.492159 10 C s 256 2.406439 10 C s
281 -2.068767 11 C s 200 1.692346 8 C py
257 1.665894 10 C px 159 -1.552703 6 C s
283 1.328887 11 C py 310 -1.259635 12 N s
161 1.221170 6 C py 143 -1.171396 5 C dyy
Vector 319 Occ=0.000000D+00 E= 4.863958D+00
MO Center= -7.5D-01, 1.1D+00, -9.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.060769 10 C s 281 -2.449475 11 C s
126 -2.112395 5 C s 310 -1.543598 12 N s
155 1.509805 6 C s 39 1.343085 2 N s
128 1.059181 5 C py 389 -1.063277 15 H s
97 1.037851 4 C s 122 0.982322 5 C s
Vector 320 Occ=0.000000D+00 E= 4.897409D+00
MO Center= -4.1D-01, -1.7D+00, 2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.982131 11 C s 97 -3.248753 4 C s
252 -2.943259 10 C s 155 -2.505051 6 C s
126 1.684188 5 C s 254 -1.531154 10 C py
223 1.403385 9 O s 198 1.280630 8 C s
196 1.208887 8 C py 209 1.183054 8 C dxy
Vector 321 Occ=0.000000D+00 E= 4.995109D+00
MO Center= -4.9D-01, 5.7D-01, -4.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.257258 3 O s 310 2.234564 12 N s
45 -1.699806 2 N py 14 -1.656164 1 O s
281 -1.357257 11 C s 95 1.343375 4 C py
298 1.342493 11 C dyy 277 1.107122 11 C s
268 -1.089997 10 C dxz 97 1.084425 4 C s
Vector 322 Occ=0.000000D+00 E= 5.001463D+00
MO Center= -1.7D-01, -1.8D+00, 4.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.054293 13 O s 372 -2.177756 14 O s
317 -1.992472 12 N pz 315 -1.920148 12 N px
310 -1.485269 12 N s 314 -1.434592 12 N s
256 1.405709 10 C s 259 1.356118 10 C pz
97 1.280436 4 C s 328 -1.180991 12 N dyz
Vector 323 Occ=0.000000D+00 E= 5.021815D+00
MO Center= -5.5D-01, 1.5D+00, -9.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.395678 8 C s 130 -1.505129 5 C s
343 -1.475964 13 O s 14 -1.456674 1 O s
97 -1.373391 4 C s 317 1.099486 12 N pz
372 1.030768 14 O s 257 -0.970343 10 C px
159 0.958479 6 C s 161 0.945951 6 C py
Vector 324 Occ=0.000000D+00 E= 5.042833D+00
MO Center= -1.0D+00, 2.0D+00, -1.7D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -1.467422 10 C s 198 1.336012 8 C s
281 1.282439 11 C s 155 -1.203633 6 C s
7 1.054767 1 O px 44 -1.044506 2 N px
130 -0.987103 5 C s 126 0.927519 5 C s
65 0.855156 3 O px 3 -0.840624 1 O px
Vector 325 Occ=0.000000D+00 E= 5.045339D+00
MO Center= -4.9D-01, -7.6D-01, -1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -5.047974 10 C s 198 4.672715 8 C s
257 -4.071314 10 C px 259 -3.476960 10 C pz
372 2.933418 14 O s 159 2.861480 6 C s
315 2.840065 12 N px 72 2.576383 3 O s
45 -2.524016 2 N py 14 -2.479226 1 O s
Vector 326 Occ=0.000000D+00 E= 5.056242D+00
MO Center= -6.7D-01, -6.7D-01, -2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.176782 6 C s 198 -2.145759 8 C s
200 -1.997310 8 C py 281 -1.652759 11 C s
314 1.625524 12 N s 130 1.478447 5 C s
160 1.249474 6 C px 258 1.249140 10 C py
43 -1.179589 2 N s 14 1.168468 1 O s
Vector 327 Occ=0.000000D+00 E= 5.058367D+00
MO Center= -6.2D-01, -1.9D+00, -2.7D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.577101 6 C s 256 -2.425402 10 C s
257 -2.119761 10 C px 97 1.635614 4 C s
200 -1.577572 8 C py 14 1.544079 1 O s
281 -1.526236 11 C s 287 1.408908 11 C py
283 -1.326454 11 C py 45 1.299422 2 N py
Vector 328 Occ=0.000000D+00 E= 5.073890D+00
MO Center= -1.4D-01, -6.7D-01, 1.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.549096 8 C s 130 -2.346488 5 C s
314 -2.145691 12 N s 43 -1.990438 2 N s
281 -1.958399 11 C s 101 1.811232 4 C s
159 -1.667988 6 C s 97 1.594694 4 C s
194 -1.395145 8 C s 72 1.259796 3 O s
Vector 329 Occ=0.000000D+00 E= 5.089530D+00
MO Center= -5.1D-01, 1.2D+00, -8.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.160185 8 C s 101 3.330632 4 C s
256 -3.149047 10 C s 130 -3.120957 5 C s
257 -2.293201 10 C px 43 2.179184 2 N s
259 -2.121122 10 C pz 57 1.983886 2 N dyz
115 -1.868760 4 C dyz 102 1.759761 4 C px
Vector 330 Occ=0.000000D+00 E= 5.115953D+00
MO Center= 1.3D+00, -8.7D-01, 7.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.506375 6 C s 201 -1.932620 8 C pz
257 -1.711335 10 C px 200 -1.513856 8 C py
256 -1.479847 10 C s 161 -1.460101 6 C py
314 -1.418529 12 N s 198 -1.287630 8 C s
122 -1.183900 5 C s 222 1.170998 9 O pz
Vector 331 Occ=0.000000D+00 E= 5.151395D+00
MO Center= 8.5D-01, 1.2D+00, 9.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.567260 5 C dyy 151 -2.143097 6 C s
169 -1.971822 6 C dxx 171 -1.923015 6 C dxz
122 1.805970 5 C s 314 -1.798615 12 N s
256 1.622063 10 C s 152 1.597088 6 C px
259 1.574108 10 C pz 343 1.487168 13 O s
Vector 332 Occ=0.000000D+00 E= 5.197051D+00
MO Center= -2.8D-01, -1.4D+00, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.208732 12 N s 314 -5.733684 12 N s
281 -3.883894 11 C s 155 3.440163 6 C s
126 -3.211778 5 C s 39 3.028258 2 N s
194 -2.760145 8 C s 43 -2.733877 2 N s
343 2.450268 13 O s 248 -2.279074 10 C s
Vector 333 Occ=0.000000D+00 E= 5.239270D+00
MO Center= -5.0D-01, 1.3D+00, -7.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.479945 2 N s 281 -3.377437 11 C s
93 -3.305614 4 C s 43 -3.285876 2 N s
126 -3.295863 5 C s 114 -2.721140 4 C dyy
252 2.570494 10 C s 100 2.370314 4 C pz
159 2.342679 6 C s 279 2.167168 11 C py
Vector 334 Occ=0.000000D+00 E= 5.356722D+00
MO Center= 5.1D-01, -1.5D+00, 5.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 3.597893 10 C s 200 3.141824 8 C py
159 -2.828121 6 C s 161 2.766920 6 C py
257 2.771246 10 C px 155 2.520145 6 C s
201 1.876539 8 C pz 126 -1.778289 5 C s
196 -1.731696 8 C py 157 -1.686561 6 C py
Vector 335 Occ=0.000000D+00 E= 5.431810D+00
MO Center= -2.7D-01, -1.8D+00, 4.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 2.432552 12 N dxz 198 1.802370 8 C s
312 -1.624951 12 N py 155 -1.526077 6 C s
327 -1.369721 12 N dyy 57 -1.309274 2 N dyz
268 -1.282128 10 C dxz 101 1.259522 4 C s
254 -1.199642 10 C py 194 1.136630 8 C s
Vector 336 Occ=0.000000D+00 E= 5.464876D+00
MO Center= -6.3D-02, 3.9D-02, -2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.395415 2 N dyz 155 -2.263823 6 C s
126 2.137347 5 C s 267 2.059577 10 C dxy
196 2.041503 8 C py 328 1.681000 12 N dyz
277 1.597746 11 C s 270 1.574580 10 C dyz
100 -1.535081 4 C pz 253 1.530241 10 C px
Vector 337 Occ=0.000000D+00 E= 5.472770D+00
MO Center= -1.7D-01, 1.6D-01, -2.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.854902 11 C py 57 2.514240 2 N dyz
97 -2.453290 4 C s 253 -2.298327 10 C px
281 2.153178 11 C s 99 2.126775 4 C py
161 1.876796 6 C py 267 -1.807056 10 C dxy
279 1.749617 11 C py 256 1.730730 10 C s
Vector 338 Occ=0.000000D+00 E= 5.479703D+00
MO Center= -9.3D-01, 1.6D+00, -1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.623981 4 C dyz 56 -2.047206 2 N dyy
58 1.911845 2 N dzz 281 -1.495926 11 C s
113 1.478017 4 C dxz 55 1.352398 2 N dxz
116 1.316224 4 C dzz 8 -1.194130 1 O py
122 -1.182104 5 C s 42 1.145980 2 N pz
Vector 339 Occ=0.000000D+00 E= 6.341047D+00
MO Center= -5.8D-01, -1.8D+00, 1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 2.309179 10 C s 310 2.255024 12 N s
198 -2.019911 8 C s 314 -1.907669 12 N s
306 -1.835315 12 N s 326 -1.503727 12 N dxz
329 -1.399777 12 N dzz 324 -1.372502 12 N dxx
257 1.323533 10 C px 259 1.202474 10 C pz
Vector 340 Occ=0.000000D+00 E= 6.348055D+00
MO Center= 8.9D-01, -1.9D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 2.299190 8 C s 176 2.106683 7 H s
209 -2.029879 8 C dxy 171 -1.841441 6 C dxz
208 1.767591 8 C dxx 39 -1.608505 2 N s
191 1.532582 8 C px 220 1.518080 9 O px
169 -1.430814 6 C dxx 122 1.413136 5 C s
Vector 341 Occ=0.000000D+00 E= 6.381331D+00
MO Center= 3.2D-01, 8.0D-01, -3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.343628 8 C dxy 171 1.606657 6 C dxz
191 -1.590005 8 C px 176 -1.559822 7 H s
115 -1.500325 4 C dyz 66 1.431465 3 O py
56 1.411563 2 N dyy 298 1.367922 11 C dyy
314 1.322751 12 N s 39 -1.308927 2 N s
Vector 342 Occ=0.000000D+00 E= 6.437890D+00
MO Center= -1.1D+00, 2.2D+00, -1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.956737 2 N py 99 -1.659513 4 C py
14 1.628309 1 O s 38 1.523416 2 N pz
41 1.512297 2 N py 9 1.369632 1 O pz
72 -1.322345 3 O s 68 -1.294246 3 O s
10 1.283533 1 O s 66 1.268329 3 O py
Vector 343 Occ=0.000000D+00 E= 6.440373D+00
MO Center= -3.8D-01, -2.7D+00, 6.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 2.035188 12 N pz 343 -1.775150 13 O s
307 1.663629 12 N px 313 1.490344 12 N pz
328 -1.469282 12 N dyz 372 1.439068 14 O s
338 1.394497 13 O pz 368 1.315524 14 O s
325 -1.284275 12 N dxy 339 -1.243958 13 O s
Vector 344 Occ=0.000000D+00 E= 6.726803D+00
MO Center= -1.1D+00, 2.3D+00, -1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.443791 11 C s 19 -1.291829 1 O dxy
78 -0.838969 3 O dxz 159 0.804317 6 C s
252 -0.729564 10 C s 99 0.656877 4 C py
126 -0.639275 5 C s 25 0.627580 1 O dxy
101 -0.574854 4 C s 22 0.552808 1 O dyz
Vector 345 Occ=0.000000D+00 E= 6.740729D+00
MO Center= -3.6D-01, -2.8D+00, 7.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.120990 4 C s 155 1.059811 6 C s
283 -1.056357 11 C py 194 -1.039994 8 C s
256 0.805976 10 C s 351 -0.790993 13 O dyz
347 0.700725 13 O dxx 252 -0.684231 10 C s
377 -0.682763 14 O dxy 253 0.675320 10 C px
Vector 346 Occ=0.000000D+00 E= 6.755223D+00
MO Center= -9.9D-01, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.991291 3 O dxz 19 -0.896392 1 O dxy
39 0.731735 2 N s 198 -0.732998 8 C s
281 -0.730070 11 C s 99 -0.710856 4 C py
130 0.637065 5 C s 20 0.616555 1 O dxz
101 0.522221 4 C s 84 -0.515232 3 O dxz
Vector 347 Occ=0.000000D+00 E= 6.778790D+00
MO Center= -4.3D-01, -2.6D+00, 4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.927657 4 C s 281 -1.466288 11 C s
283 -1.316950 11 C py 103 1.050605 4 C py
101 0.946536 4 C s 99 -0.875198 4 C py
253 0.823845 10 C px 377 -0.791526 14 O dxy
198 0.656467 8 C s 200 -0.636644 8 C py
Vector 348 Occ=0.000000D+00 E= 6.799867D+00
MO Center= 2.0D+00, -1.3D+00, 9.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.069902 9 O dyz 232 -0.867954 9 O dxy
343 -0.755915 13 O s 236 0.682363 9 O dzz
281 0.672329 11 C s 252 -0.650581 10 C s
283 0.652894 11 C py 99 0.601042 4 C py
241 -0.586679 9 O dyz 97 -0.581958 4 C s
Vector 349 Occ=0.000000D+00 E= 6.819943D+00
MO Center= -9.1D-01, 1.9D+00, -1.4D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.643503 2 N s 101 -1.115155 4 C s
159 1.038784 6 C s 281 -1.001764 11 C s
99 -0.970566 4 C py 78 -0.944392 3 O dxz
314 -0.801577 12 N s 103 -0.767645 4 C py
72 -0.688737 3 O s 132 0.660121 5 C py
Vector 350 Occ=0.000000D+00 E= 6.828828D+00
MO Center= -6.0D-01, -1.6D+00, 1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.039002 12 N s 194 -1.216749 8 C s
159 1.209635 6 C s 256 -1.205384 10 C s
380 0.990196 14 O dyz 281 -0.915696 11 C s
348 -0.882104 13 O dxy 101 -0.831963 4 C s
343 -0.821437 13 O s 254 0.806112 10 C py
Vector 351 Occ=0.000000D+00 E= 6.836946D+00
MO Center= -7.6D-01, -1.6D+00, -7.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.260345 12 N pz 99 -1.001785 4 C py
343 -1.003866 13 O s 368 1.005120 14 O s
311 0.977997 12 N px 339 -0.966695 13 O s
380 -0.969014 14 O dyz 281 -0.931858 11 C s
97 0.921521 4 C s 126 0.870591 5 C s
Vector 352 Occ=0.000000D+00 E= 6.839913D+00
MO Center= -7.7D-01, 5.2D-01, -9.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.396679 2 N py 68 -1.174782 3 O s
256 1.138395 10 C s 252 1.047419 10 C s
10 1.016019 1 O s 314 -0.847390 12 N s
348 0.838907 13 O dxy 42 0.825435 2 N pz
259 0.789322 10 C pz 99 -0.760626 4 C py
Vector 353 Occ=0.000000D+00 E= 6.861971D+00
MO Center= 2.2D+00, -1.2D+00, 1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.507721 8 C dxy 314 -1.328466 12 N s
212 1.086143 8 C dyz 233 1.075386 9 O dxz
235 1.068049 9 O dyz 170 1.006738 6 C dxy
266 -1.010904 10 C dxx 298 0.972623 11 C dyy
248 -0.951497 10 C s 126 0.916293 5 C s
Vector 354 Occ=0.000000D+00 E= 6.933096D+00
MO Center= -1.0D+00, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.494577 11 C s 77 1.318709 3 O dxy
99 1.075404 4 C py 126 -0.977849 5 C s
83 -0.955170 3 O dxy 283 0.842878 11 C py
20 0.815495 1 O dxz 54 -0.637440 2 N dxy
26 -0.613471 1 O dxz 80 -0.605225 3 O dyz
Vector 355 Occ=0.000000D+00 E= 6.947952D+00
MO Center= -3.5D-01, -2.8D+00, 7.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.353490 11 C py 97 1.328180 4 C s
253 0.872013 10 C px 194 -0.856632 8 C s
348 0.831152 13 O dxy 252 -0.759740 10 C s
352 0.711979 13 O dzz 380 0.648246 14 O dyz
155 0.639000 6 C s 99 -0.634432 4 C py
Vector 356 Occ=0.000000D+00 E= 6.968696D+00
MO Center= -9.9D-01, 1.7D+00, -1.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.507964 4 C s 126 -1.479788 5 C s
281 -1.310520 11 C s 77 1.050727 3 O dxy
252 0.854294 10 C s 159 0.794060 6 C s
83 -0.723705 3 O dxy 19 -0.680946 1 O dxy
20 -0.667063 1 O dxz 98 0.657796 4 C px
Vector 357 Occ=0.000000D+00 E= 6.988014D+00
MO Center= -7.3D-01, -2.2D+00, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.167070 11 C s 252 -2.738654 10 C s
155 -1.569201 6 C s 254 -1.493970 10 C py
126 1.466885 5 C s 97 -1.214377 4 C s
253 1.174865 10 C px 196 1.127679 8 C py
282 0.844457 11 C px 283 -0.838173 11 C py
Vector 358 Occ=0.000000D+00 E= 7.032454D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -1.095066 9 O dyz 233 1.029653 9 O dxz
241 0.812612 9 O dyz 239 -0.755506 9 O dxz
231 -0.746892 9 O dxx 254 -0.699955 10 C py
159 0.694148 6 C s 253 -0.696581 10 C px
281 0.649968 11 C s 212 0.551376 8 C dyz
Vector 359 Occ=0.000000D+00 E= 7.040169D+00
MO Center= -1.0D+00, 2.4D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.243167 3 O dyz 155 -1.078786 6 C s
41 -1.013266 2 N py 22 -0.871441 1 O dyz
86 -0.865011 3 O dyz 10 -0.791832 1 O s
68 0.757894 3 O s 99 0.761170 4 C py
42 -0.733435 2 N pz 97 -0.663102 4 C s
Vector 360 Occ=0.000000D+00 E= 7.046832D+00
MO Center= -4.8D-01, -2.8D+00, 5.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.331295 11 C s 97 -1.108564 4 C s
349 -0.954093 13 O dxz 252 -0.924729 10 C s
313 0.876238 12 N pz 378 0.787301 14 O dxz
339 -0.746406 13 O s 368 0.731739 14 O s
99 0.710506 4 C py 194 0.698881 8 C s
Vector 361 Occ=0.000000D+00 E= 7.178127D+00
MO Center= -6.0D-01, -2.0D+00, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.554122 12 N s 314 -1.489477 12 N s
281 1.471299 11 C s 312 -1.350310 12 N py
256 1.261421 10 C s 39 -1.047332 2 N s
254 -1.041185 10 C py 99 0.985174 4 C py
377 -0.975014 14 O dxy 383 0.945618 14 O dxy
Vector 362 Occ=0.000000D+00 E= 7.182634D+00
MO Center= -9.8D-01, 1.6D+00, -1.4D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.356820 4 C s 39 2.314889 2 N s
283 1.889082 11 C py 43 1.610970 2 N s
252 1.570880 10 C s 100 1.528042 4 C pz
42 1.265125 2 N pz 41 -1.194156 2 N py
80 -1.040141 3 O dyz 57 1.008189 2 N dyz
Vector 363 Occ=0.000000D+00 E= 7.275445D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.360511 6 C s 155 -2.021549 6 C s
211 -1.746784 8 C dyy 223 1.579306 9 O s
209 1.338764 8 C dxy 151 1.272505 6 C s
256 -1.245836 10 C s 200 -1.182922 8 C py
210 1.158558 8 C dxz 101 -1.140930 4 C s
Vector 364 Occ=0.000000D+00 E= 7.285737D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.970395 9 O s 252 -4.079575 10 C s
155 -3.010230 6 C s 195 -2.957980 8 C px
208 -2.638843 8 C dxx 194 2.363068 8 C s
126 2.209317 5 C s 224 -2.206899 9 O px
196 2.104969 8 C py 225 1.982089 9 O py
Vector 365 Occ=0.000000D+00 E= 7.382590D+00
MO Center= -9.6D-01, 2.4D+00, -1.6D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.579860 3 O s 10 2.846375 1 O s
43 2.504713 2 N s 198 2.224602 8 C s
256 -2.174585 10 C s 70 -1.760371 3 O py
281 -1.628007 11 C s 39 -1.617808 2 N s
101 1.436297 4 C s 35 -1.415900 2 N s
Vector 366 Occ=0.000000D+00 E= 7.385072D+00
MO Center= -5.2D-01, -2.6D+00, 5.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.236786 14 O s 339 3.082842 13 O s
314 2.760441 12 N s 155 2.209523 6 C s
126 -1.880081 5 C s 312 1.876551 12 N py
198 -1.668447 8 C s 194 -1.523419 8 C s
310 -1.479217 12 N s 223 -1.364128 9 O s
Vector 367 Occ=0.000000D+00 E= 7.431364D+00
MO Center= -5.8D-01, -2.1D+00, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.927810 13 O s 368 -3.882434 14 O s
313 -2.663071 12 N pz 311 -2.425248 12 N px
68 1.686607 3 O s 10 -1.293917 1 O s
41 -1.214984 2 N py 342 -1.183064 13 O pz
252 1.165834 10 C s 369 -1.159463 14 O px
Vector 368 Occ=0.000000D+00 E= 7.450610D+00
MO Center= -1.0D+00, 1.6D+00, -1.6D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.080158 1 O s 68 -4.038997 3 O s
99 -3.501148 4 C py 41 3.444998 2 N py
281 -3.253314 11 C s 97 2.723396 4 C s
42 2.615100 2 N pz 283 -2.452348 11 C py
13 1.781962 1 O pz 155 1.756453 6 C s
Vector 369 Occ=0.000000D+00 E= 8.567206D+00
MO Center= -3.8D-01, 1.3D-01, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.406423 11 C s 281 3.400347 11 C s
97 3.368215 4 C s 93 3.333546 4 C s
248 2.841541 10 C s 43 -2.480925 2 N s
252 2.443786 10 C s 289 -2.305080 11 C dxx
294 -2.307635 11 C dzz 292 -2.230745 11 C dyy
Vector 370 Occ=0.000000D+00 E= 8.647662D+00
MO Center= 7.5D-01, 1.2D+00, 9.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.832074 5 C s 151 4.439230 6 C s
155 4.044416 6 C s 126 3.526833 5 C s
159 -2.469757 6 C s 101 2.448923 4 C s
137 -2.145537 5 C dyy 139 -2.139300 5 C dzz
168 -2.144724 6 C dzz 134 -2.128142 5 C dxx
Vector 371 Occ=0.000000D+00 E= 8.798732D+00
MO Center= -2.9D-02, 1.5D-01, 2.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.725737 4 C s 252 -5.666883 10 C s
248 -4.263928 10 C s 93 4.109744 4 C s
314 3.159203 12 N s 43 -2.422146 2 N s
260 2.180693 10 C dxx 265 2.181939 10 C dzz
263 2.169843 10 C dyy 105 -2.137296 4 C dxx
Vector 372 Occ=0.000000D+00 E= 8.850153D+00
MO Center= 1.4D+00, -3.1D-01, 8.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.596306 8 C s 190 5.712451 8 C s
198 -3.216881 8 C s 202 -2.943651 8 C dxx
205 -2.923990 8 C dyy 207 -2.913244 8 C dzz
159 -2.654094 6 C s 208 -2.638496 8 C dxx
211 -2.531000 8 C dyy 213 -2.533152 8 C dzz
Vector 373 Occ=0.000000D+00 E= 8.948608D+00
MO Center= 7.8D-01, 8.8D-01, 8.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.168228 6 C s 126 -6.414649 5 C s
159 -4.732012 6 C s 194 -3.640018 8 C s
151 3.540488 6 C s 122 -3.283755 5 C s
256 2.415955 10 C s 281 2.357623 11 C s
101 2.217011 4 C s 169 -2.179786 6 C dxx
Vector 374 Occ=0.000000D+00 E= 9.015816D+00
MO Center= -2.1D-01, 2.4D-01, -7.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.422228 11 C s 97 -8.339746 4 C s
252 -6.963469 10 C s 126 4.351678 5 C s
277 3.460609 11 C s 155 -3.338594 6 C s
43 2.888987 2 N s 93 -2.838658 4 C s
194 2.767257 8 C s 248 -2.771891 10 C s
Vector 375 Occ=0.000000D+00 E= 1.270632D+01
MO Center= -7.6D-01, 9.4D-01, -8.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.115765 2 N s 35 5.889563 2 N s
306 -3.547401 12 N s 310 -3.559281 12 N s
47 -2.786280 2 N dxx 50 -2.765199 2 N dyy
52 -2.776153 2 N dzz 198 2.282548 8 C s
53 -2.270618 2 N dxx 56 -2.267860 2 N dyy
Vector 376 Occ=0.000000D+00 E= 1.271728D+01
MO Center= -5.0D-01, -1.2D+00, -2.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.262124 12 N s 306 5.839997 12 N s
39 4.053972 2 N s 35 3.454214 2 N s
318 -2.772259 12 N dxx 321 -2.783304 12 N dyy
323 -2.773444 12 N dzz 256 2.524593 10 C s
324 -2.306143 12 N dxx 327 -2.303341 12 N dyy
Vector 377 Occ=0.000000D+00 E= 1.779260D+01
MO Center= 1.6D-01, -1.1D+00, 1.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.761094 12 N s 223 -4.417463 9 O s
219 -4.181970 9 O s 364 3.966344 14 O s
43 -3.746591 2 N s 368 3.537825 14 O s
339 3.279761 13 O s 335 3.261077 13 O s
6 -2.820127 1 O s 343 -2.796429 13 O s
Vector 378 Occ=0.000000D+00 E= 1.781325D+01
MO Center= 6.1D-01, -1.8D+00, 6.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.041612 12 N s 223 5.168409 9 O s
219 4.827903 9 O s 364 3.919214 14 O s
335 3.767063 13 O s 368 3.762469 14 O s
339 3.445448 13 O s 372 -3.183367 14 O s
43 3.165115 2 N s 343 -2.998505 13 O s
Vector 379 Occ=0.000000D+00 E= 1.783665D+01
MO Center= -1.5D-01, 1.2D+00, -9.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.159221 2 N s 101 -5.175528 4 C s
6 4.813543 1 O s 10 4.662068 1 O s
159 4.417386 6 C s 223 -4.276075 9 O s
64 4.077918 3 O s 219 -3.943044 9 O s
68 3.919440 3 O s 72 -3.864138 3 O s
Vector 380 Occ=0.000000D+00 E= 1.801285D+01
MO Center= -8.5D-01, 8.4D-01, -9.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.418281 3 O s 14 -5.307085 1 O s
68 -5.274477 3 O s 64 -4.630543 3 O s
10 4.538579 1 O s 343 4.147276 13 O s
6 3.988249 1 O s 159 -3.841136 6 C s
45 -3.775906 2 N py 372 -3.734428 14 O s
Vector 381 Occ=0.000000D+00 E= 1.803531D+01
MO Center= -6.4D-01, -1.1D+00, -7.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.796302 13 O s 372 -5.937414 14 O s
339 -5.332224 13 O s 72 -4.823671 3 O s
368 4.688309 14 O s 335 -4.544676 13 O s
14 4.259200 1 O s 364 4.052376 14 O s
198 -3.880895 8 C s 317 -3.875712 12 N pz
Vector 382 Occ=0.000000D+00 E= 3.490091D+01
MO Center= 7.1D-01, 6.6D-01, 7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.465282 4 C s 159 -4.480904 6 C s
155 4.277939 6 C s 151 3.669992 6 C s
314 -3.507293 12 N s 126 3.399946 5 C s
194 3.327884 8 C s 122 3.144846 5 C s
147 -2.705152 6 C s 43 -2.651789 2 N s
Vector 383 Occ=0.000000D+00 E= 3.563279D+01
MO Center= 3.0D-01, -3.5D-01, 1.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.148569 8 C s 277 -4.897197 11 C s
281 -4.920785 11 C s 252 -3.496847 10 C s
273 3.133770 11 C s 190 3.003241 8 C s
198 -2.902311 8 C s 186 -2.738926 8 C s
211 -2.294995 8 C dyy 130 2.123905 5 C s
Vector 384 Occ=0.000000D+00 E= 3.573383D+01
MO Center= 5.3D-01, 6.4D-01, 5.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -5.824039 8 C s 126 5.367356 5 C s
198 4.635566 8 C s 122 3.939386 5 C s
281 -3.372996 11 C s 118 -3.004039 5 C s
190 -2.992144 8 C s 130 -2.872441 5 C s
159 2.879981 6 C s 252 2.769319 10 C s
Vector 385 Occ=0.000000D+00 E= 3.586270D+01
MO Center= 8.6D-01, 4.3D-01, 8.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.988082 6 C s 159 -5.380508 6 C s
126 -4.968764 5 C s 252 -4.667784 10 C s
151 3.701400 6 C s 194 -3.475330 8 C s
147 -3.351555 6 C s 248 -3.152843 10 C s
101 2.760479 4 C s 169 -2.673692 6 C dxx
Vector 386 Occ=0.000000D+00 E= 3.613164D+01
MO Center= -1.8D-01, 5.7D-01, -7.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.442742 4 C s 252 -5.119138 10 C s
93 4.822955 4 C s 89 -3.704605 4 C s
43 -3.240763 2 N s 248 -3.229561 10 C s
111 -2.568788 4 C dxx 116 -2.470731 4 C dzz
114 -2.373384 4 C dyy 244 2.351450 10 C s
Vector 387 Occ=0.000000D+00 E= 3.646563D+01
MO Center= 6.5D-03, 3.1D-01, 1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.266866 11 C s 97 -6.873944 4 C s
252 -6.537930 10 C s 126 4.473210 5 C s
248 -3.411177 10 C s 277 3.373044 11 C s
194 3.320618 8 C s 155 -3.119687 6 C s
122 3.083500 5 C s 93 -2.862990 4 C s
Vector 388 Occ=0.000000D+00 E= 5.107867D+01
MO Center= -6.8D-01, 2.4D-01, -6.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.220638 2 N s 310 -5.295440 12 N s
35 4.205087 2 N s 306 -3.575345 12 N s
31 -3.427814 2 N s 198 2.936335 8 C s
302 2.919382 12 N s 256 -2.660484 10 C s
53 -2.096186 2 N dxx 58 -2.073172 2 N dzz
Vector 389 Occ=0.000000D+00 E= 5.116547D+01
MO Center= -5.9D-01, -4.8D-01, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.442878 12 N s 39 5.747674 2 N s
306 4.144640 12 N s 35 3.503248 2 N s
302 -3.433145 12 N s 31 -2.924626 2 N s
256 2.561725 10 C s 327 -2.187687 12 N dyy
324 -2.108997 12 N dxx 329 -2.059616 12 N dzz
Vector 390 Occ=0.000000D+00 E= 6.750811D+01
MO Center= -4.3D-01, -1.5D+00, -2.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.613107 12 N s 368 4.537298 14 O s
43 -3.789395 2 N s 339 3.616453 13 O s
372 -3.613598 14 O s 364 3.380034 14 O s
343 -3.253173 13 O s 223 -2.841593 9 O s
256 -2.835810 10 C s 360 -2.808129 14 O s
Vector 391 Occ=0.000000D+00 E= 6.753980D+01
MO Center= 1.3D+00, -1.4D+00, 7.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.565830 9 O s 314 5.290959 12 N s
219 4.091071 9 O s 43 3.577243 2 N s
215 -3.506236 9 O s 198 3.476769 8 C s
343 -2.916144 13 O s 339 2.843608 13 O s
368 2.451305 14 O s 155 -2.428008 6 C s
Vector 392 Occ=0.000000D+00 E= 6.771673D+01
MO Center= -3.9D-01, 1.1D+00, -1.1D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.166065 2 N s 101 -5.651127 4 C s
10 4.944301 1 O s 159 4.756667 6 C s
14 -4.128928 1 O s 72 -3.928999 3 O s
223 -3.820703 9 O s 68 3.786317 3 O s
6 3.458164 1 O s 103 -3.289844 4 C py
Vector 393 Occ=0.000000D+00 E= 6.834726D+01
MO Center= -7.6D-01, 5.1D-01, -7.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.022892 3 O s 14 -5.414255 1 O s
68 -5.349988 3 O s 343 5.219181 13 O s
159 -4.697402 6 C s 372 -4.584770 14 O s
10 4.194578 1 O s 45 -4.068999 2 N py
339 -4.044816 13 O s 368 3.494143 14 O s
Vector 394 Occ=0.000000D+00 E= 6.846388D+01
MO Center= -6.3D-01, -6.9D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.407497 13 O s 372 -6.285636 14 O s
72 -6.075798 3 O s 339 -5.385408 13 O s
14 5.200223 1 O s 368 4.489104 14 O s
68 4.462629 3 O s 198 -4.414292 8 C s
317 -4.241895 12 N pz 45 4.027429 2 N py
center of mass
--------------
x = -0.02198382 y = -0.03935654 z = -0.02893245
moments of inertia (a.u.)
------------------
3428.874809975686 287.852704546759 -633.355857161098
287.852704546759 1646.382005740225 826.106859801452
-633.355857161098 826.106859801452 3410.733375445842
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.554967 0.144131 0.144131 0.266705
1 0 1 0 1.228232 0.515852 0.515852 0.196527
1 0 0 1 0.819468 0.348508 0.348508 0.122452
2 2 0 0 -55.863014 -235.489052 -235.489052 415.115089
2 1 1 0 2.781235 70.206544 70.206544 -137.631853
2 1 0 1 -3.063650 -163.770293 -163.770293 324.476936
2 0 2 0 -63.185660 -689.209586 -689.209586 1315.233513
2 0 1 1 8.024190 205.871103 205.871103 -403.718015
2 0 0 2 -56.453525 -240.550774 -240.550774 424.648023
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.659599 2.998111 -4.420410 0.000070 0.000027 -0.000049
2 N -1.723582 4.004252 -2.588432 -0.000118 -0.000007 0.000135
3 O -1.372280 6.251946 -2.291059 -0.000101 -0.000033 0.000007
4 C -0.966669 2.350199 -0.528155 0.000392 0.000170 -0.000032
5 C 0.685669 3.283639 1.473296 -0.000141 0.000013 -0.000239
6 C 2.471870 1.716355 2.355931 0.000002 -0.000217 0.000205
7 H 3.948825 2.359664 3.614108 0.000064 0.000007 -0.000052
8 C 2.730379 -0.964948 1.511193 -0.000153 0.000130 -0.000061
9 O 4.477267 -2.278244 2.077005 0.000015 -0.000001 0.000044
10 C 0.348485 -1.964090 0.168482 0.000121 -0.000107 0.000078
11 C -1.057342 -0.135035 -0.706730 -0.000174 -0.000046 -0.000009
12 N -0.651123 -4.448794 0.877591 0.000105 0.000125 0.000025
13 O 0.314836 -5.504699 2.656692 -0.000027 -0.000021 -0.000044
14 O -2.379700 -5.222324 -0.410563 -0.000068 -0.000039 -0.000006
15 H 0.622281 5.273615 1.946815 0.000012 0.000000 -0.000003
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 72.61 |
----------------------------------------
| WALL | 0.04 | 72.69 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -714.57267588 -2.0D-06 0.00016 0.00004 0.00087 0.00235 2658.4
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 1.21187 -0.00000
2 Stretch 2 3 1.21411 -0.00005
3 Stretch 2 4 1.45438 -0.00004
4 Stretch 4 5 1.45954 -0.00016
5 Stretch 4 11 1.31939 0.00007
6 Stretch 5 6 1.34143 0.00013
7 Stretch 5 15 1.08297 -0.00000
8 Stretch 6 7 1.08168 0.00002
9 Stretch 6 8 1.49391 -0.00011
10 Stretch 8 9 1.19464 0.00002
11 Stretch 8 10 1.54049 -0.00008
12 Stretch 10 11 1.30566 0.00005
13 Stretch 10 12 1.46610 -0.00007
14 Stretch 12 13 1.20824 -0.00003
15 Stretch 12 14 1.21200 0.00007
16 Bend 1 2 3 126.63227 -0.00003
17 Bend 1 2 4 116.60436 0.00002
18 Bend 2 4 5 120.35028 0.00003
19 Bend 2 4 11 122.42391 0.00001
20 Bend 3 2 4 116.76068 0.00001
21 Bend 4 5 6 117.74575 0.00001
22 Bend 4 5 15 118.58255 -0.00001
23 Bend 4 11 10 133.85082 -0.00003
24 Bend 5 4 11 114.27375 -0.00001
25 Bend 5 6 7 121.92909 0.00001
26 Bend 5 6 8 123.19963 -0.00000
27 Bend 6 5 15 122.85070 -0.00000
28 Bend 6 8 9 123.25608 -0.00003
29 Bend 6 8 10 112.89667 0.00004
30 Bend 7 6 8 114.64087 -0.00001
31 Bend 8 10 11 112.04739 -0.00000
32 Bend 8 10 12 119.01028 0.00001
33 Bend 9 8 10 123.30308 -0.00000
34 Bend 10 12 13 117.48653 0.00002
35 Bend 10 12 14 115.54669 0.00001
36 Bend 11 10 12 123.36997 -0.00001
37 Bend 13 12 14 126.96676 -0.00003
38 Torsion 1 2 4 5 165.72228 -0.00002
39 Torsion 1 2 4 11 6.28338 -0.00007
40 Torsion 2 4 5 6 -140.80967 -0.00006
41 Torsion 2 4 5 15 29.11645 -0.00005
42 Torsion 2 4 11 10 144.81578 0.00005
43 Torsion 3 2 4 5 -14.83411 -0.00002
44 Torsion 3 2 4 11 -174.27300 -0.00008
45 Torsion 4 5 6 7 170.04707 -0.00002
46 Torsion 4 5 6 8 -4.13999 0.00000
47 Torsion 4 11 10 8 -5.83300 0.00001
48 Torsion 4 11 10 12 147.45214 0.00000
49 Torsion 5 4 11 10 -15.76563 -0.00001
50 Torsion 5 6 8 9 171.42733 -0.00001
51 Torsion 5 6 8 10 -16.79199 -0.00002
52 Torsion 6 5 4 11 20.21231 -0.00001
53 Torsion 6 8 10 11 21.18197 -0.00001
54 Torsion 6 8 10 12 -133.39495 0.00000
55 Torsion 7 6 5 15 0.58222 -0.00003
56 Torsion 7 6 8 9 -3.14614 0.00001
57 Torsion 7 6 8 10 168.63453 0.00001
58 Torsion 8 6 5 15 -173.60483 -0.00001
59 Torsion 8 10 12 13 6.61044 -0.00002
60 Torsion 8 10 12 14 -173.34071 -0.00002
61 Torsion 9 8 10 11 -167.04182 -0.00002
62 Torsion 9 8 10 12 38.38127 -0.00001
63 Torsion 11 4 5 15 -169.86157 -0.00000
64 Torsion 11 10 12 13 -144.93535 -0.00000
65 Torsion 11 10 12 14 35.11351 -0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 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 : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37867E-06
Largest S eigenvalue : 5.47922E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.38D-06 1.64D-06 5.48D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Time after variat. SCF: 2663.2
Time prior to 1st pass: 2663.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250246
Stack Space remaining (MW): 62.26 62256748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -714.5726708756 -1.46D+03 4.38D-05 4.06D-05 2694.8
d= 0,ls=0.0,diis 2 -714.5726775604 -6.68D-06 5.03D-06 1.09D-06 2726.3
d= 0,ls=0.0,diis 3 -714.5726774709 8.95D-08 3.54D-06 2.92D-06 2757.9
Total DFT energy = -714.572677470856
One electron energy = -2462.025552925836
Coulomb energy = 1086.650368666638
Exchange-Corr. energy = -89.071098567320
Nuclear repulsion energy = 749.873605355662
Numeric. integr. density = 92.000004534868
Total iterative time = 94.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.928420D+01
MO Center= -7.2D-01, 3.3D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552763 3 O s 60 0.464464 3 O s
72 -0.049799 3 O s 68 0.037811 3 O s
43 0.036625 2 N s 101 -0.034470 4 C s
159 0.030760 6 C s
Vector 2 Occ=2.000000D+00 E=-1.928252D+01
MO Center= -1.4D+00, 1.6D+00, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552756 1 O s 2 0.464503 1 O s
14 -0.041635 1 O s 10 0.036445 1 O s
43 0.032333 2 N s
Vector 3 Occ=2.000000D+00 E=-1.927778D+01
MO Center= 1.7D-01, -2.9D+00, 1.4D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552704 13 O s 331 0.464435 13 O s
343 -0.047865 13 O s 339 0.037415 13 O s
314 0.036134 12 N s
Vector 4 Occ=2.000000D+00 E=-1.927771D+01
MO Center= 2.4D+00, -1.2D+00, 1.1D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552691 9 O s 215 0.464500 9 O s
223 0.037634 9 O s
Vector 5 Occ=2.000000D+00 E=-1.927552D+01
MO Center= -1.3D+00, -2.8D+00, -2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552756 14 O s 360 0.464513 14 O s
372 -0.041708 14 O s 368 0.035706 14 O s
314 0.026696 12 N s
Vector 6 Occ=2.000000D+00 E=-1.467103D+01
MO Center= -9.1D-01, 2.1D+00, -1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559289 2 N s 31 0.459265 2 N s
39 0.043269 2 N s
Vector 7 Occ=2.000000D+00 E=-1.466713D+01
MO Center= -3.4D-01, -2.4D+00, 4.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.559293 12 N s 302 0.459266 12 N s
310 0.042844 12 N s
Vector 8 Occ=2.000000D+00 E=-1.039442D+01
MO Center= 1.4D+00, -5.1D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565139 8 C s 186 0.455170 8 C s
194 0.054995 8 C s 190 0.025056 8 C s
Vector 9 Occ=2.000000D+00 E=-1.035904D+01
MO Center= -5.1D-01, 1.2D+00, -2.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564812 4 C s 89 0.454442 4 C s
97 0.063189 4 C s 93 0.031143 4 C s
Vector 10 Occ=2.000000D+00 E=-1.035367D+01
MO Center= 1.8D-01, -1.0D+00, 8.8D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.564213 10 C s 244 0.454070 10 C s
252 0.053861 10 C s 272 0.031931 11 C s
248 0.030871 10 C s 273 0.025788 11 C s
Vector 11 Occ=2.000000D+00 E=-1.034342D+01
MO Center= -5.6D-01, -7.3D-02, -3.7D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.563785 11 C s 273 0.453837 11 C s
281 0.053514 11 C s 277 0.035629 11 C s
243 -0.032202 10 C s 159 -0.029330 6 C s
244 -0.025885 10 C s
Vector 12 Occ=2.000000D+00 E=-1.032206D+01
MO Center= 3.6D-01, 1.7D+00, 7.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564815 5 C s 118 0.454723 5 C s
126 0.046113 5 C s 122 0.030991 5 C s
198 0.026052 8 C s
Vector 13 Occ=2.000000D+00 E=-1.030761D+01
MO Center= 1.3D+00, 9.1D-01, 1.2D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564801 6 C s 147 0.454774 6 C s
155 0.048810 6 C s 159 -0.036801 6 C s
101 0.028865 4 C s 151 0.028432 6 C s
Vector 14 Occ=2.000000D+00 E=-1.317169D+00
MO Center= -9.8D-01, 2.3D+00, -1.6D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.400497 2 N s 6 0.262860 1 O s
64 0.263788 3 O s 10 0.145691 1 O s
68 0.145276 3 O s 31 -0.140820 2 N s
39 0.123765 2 N s 30 -0.093413 2 N s
2 -0.090193 1 O s 60 -0.090475 3 O s
Vector 15 Occ=2.000000D+00 E=-1.312413D+00
MO Center= -4.3D-01, -2.6D+00, 5.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.402161 12 N s 335 0.268058 13 O s
364 0.259980 14 O s 339 0.144224 13 O s
368 0.141741 14 O s 302 -0.140955 12 N s
310 0.122783 12 N s 301 -0.093510 12 N s
331 -0.091718 13 O s 360 -0.089059 14 O s
Vector 16 Occ=2.000000D+00 E=-1.156526D+00
MO Center= 2.0D+00, -1.0D+00, 9.8D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.472431 9 O s 223 0.298609 9 O s
190 0.222224 8 C s 215 -0.160757 9 O s
214 -0.104316 9 O s 186 -0.097453 8 C s
220 -0.089227 9 O px 194 0.088186 8 C s
191 0.077450 8 C px 364 -0.069621 14 O s
Vector 17 Occ=2.000000D+00 E=-1.139693D+00
MO Center= -1.0D+00, 2.3D+00, -1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.354100 1 O s 64 -0.354990 3 O s
68 -0.242086 3 O s 10 0.239715 1 O s
37 -0.172886 2 N py 2 -0.120124 1 O s
60 0.120533 3 O s 33 -0.118976 2 N py
38 -0.112983 2 N pz 66 0.086937 3 O py
Vector 18 Occ=2.000000D+00 E=-1.134284D+00
MO Center= -4.0D-01, -2.6D+00, 5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.351731 13 O s 364 -0.350625 14 O s
339 0.230311 13 O s 368 -0.227431 14 O s
309 0.162579 12 N pz 307 0.141250 12 N px
331 -0.118969 13 O s 360 0.118559 14 O s
305 0.112182 12 N pz 303 0.097495 12 N px
Vector 19 Occ=2.000000D+00 E=-9.835167D-01
MO Center= -3.5D-02, 4.7D-01, 3.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.276415 4 C s 277 0.263671 11 C s
248 0.206848 10 C s 122 0.190705 5 C s
151 0.125513 6 C s 89 -0.100050 4 C s
273 -0.096660 11 C s 190 0.090138 8 C s
223 -0.086035 9 O s 219 -0.082479 9 O s
Vector 20 Occ=2.000000D+00 E=-9.001702D-01
MO Center= -1.5D-01, -2.8D-01, 2.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.320094 10 C s 93 -0.208930 4 C s
122 -0.152942 5 C s 308 0.133540 12 N py
364 -0.117785 14 O s 244 -0.114879 10 C s
306 0.114008 12 N s 314 -0.114025 12 N s
335 -0.106744 13 O s 198 0.094353 8 C s
Vector 21 Occ=2.000000D+00 E=-8.630779D-01
MO Center= 4.0D-01, 1.1D+00, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.319205 6 C s 122 0.219171 5 C s
93 -0.165983 4 C s 277 -0.135772 11 C s
35 -0.125983 2 N s 190 0.119915 8 C s
147 -0.117205 6 C s 6 0.115233 1 O s
155 0.111382 6 C s 43 0.105550 2 N s
Vector 22 Occ=2.000000D+00 E=-7.882910D-01
MO Center= -3.0D-01, -3.3D-01, -3.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.256867 11 C s 306 -0.215389 12 N s
250 0.153943 10 C py 335 0.151998 13 O s
35 -0.150267 2 N s 308 -0.142669 12 N py
364 0.137198 14 O s 95 -0.134221 4 C py
339 0.132815 13 O s 314 0.129699 12 N s
Vector 23 Occ=2.000000D+00 E=-7.437385D-01
MO Center= 3.8D-01, 6.9D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.263487 8 C s 122 -0.228962 5 C s
35 0.192865 2 N s 219 -0.147126 9 O s
151 0.136852 6 C s 6 -0.133737 1 O s
223 -0.126217 9 O s 10 -0.114715 1 O s
64 -0.112674 3 O s 126 -0.112953 5 C s
Vector 24 Occ=2.000000D+00 E=-6.738280D-01
MO Center= 2.2D-01, 4.8D-02, 3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.194977 12 N s 248 -0.177750 10 C s
151 0.176819 6 C s 122 -0.171622 5 C s
364 -0.143810 14 O s 256 0.141845 10 C s
368 -0.136820 14 O s 95 -0.134814 4 C py
277 0.131808 11 C s 335 -0.123801 13 O s
Vector 25 Occ=2.000000D+00 E=-6.602449D-01
MO Center= 3.1D-01, 9.3D-02, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.238565 8 C s 277 -0.165909 11 C s
93 0.162330 4 C s 35 -0.154597 2 N s
249 0.146032 10 C px 279 0.135527 11 C py
223 -0.127828 9 O s 219 -0.124541 9 O s
151 -0.121387 6 C s 6 0.119416 1 O s
Vector 26 Occ=2.000000D+00 E=-6.255849D-01
MO Center= -7.1D-01, 1.2D+00, -9.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.217369 3 O s 64 0.201551 3 O s
6 0.192249 1 O s 10 0.188907 1 O s
35 -0.186281 2 N s 38 0.146611 2 N pz
66 0.136486 3 O py 8 -0.131750 1 O py
339 0.127707 13 O s 335 0.126321 13 O s
Vector 27 Occ=2.000000D+00 E=-6.123014D-01
MO Center= -5.3D-01, -1.2D+00, -4.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.202198 14 O s 364 0.196152 14 O s
339 0.147565 13 O s 306 -0.144880 12 N s
367 -0.141440 14 O pz 335 0.138701 13 O s
307 0.130815 12 N px 308 0.131126 12 N py
336 0.128114 13 O px 256 -0.121213 10 C s
Vector 28 Occ=2.000000D+00 E=-6.045776D-01
MO Center= -7.9D-01, 1.5D+00, -1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.274877 2 N px 32 0.173882 2 N px
40 0.169009 2 N px 7 0.150962 1 O px
65 0.149313 3 O px 198 0.143365 8 C s
38 -0.125461 2 N pz 287 0.113542 11 C py
11 0.108231 1 O px 69 0.107805 3 O px
Vector 29 Occ=2.000000D+00 E=-5.991941D-01
MO Center= -3.1D-01, -1.1D+00, 1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.391383 6 C s 101 -0.263066 4 C s
308 -0.193445 12 N py 252 0.164744 10 C s
256 -0.164665 10 C s 103 -0.144129 4 C py
307 0.136319 12 N px 309 -0.135990 12 N pz
338 -0.128307 13 O pz 36 -0.123623 2 N px
Vector 30 Occ=2.000000D+00 E=-5.839455D-01
MO Center= -2.2D-01, 2.0D-01, -1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.215148 8 C s 309 -0.167243 12 N pz
68 -0.164736 3 O s 10 0.150455 1 O s
37 0.142823 2 N py 64 -0.140084 3 O s
66 -0.136470 3 O py 130 -0.134740 5 C s
6 0.129938 1 O s 339 0.128399 13 O s
Vector 31 Occ=2.000000D+00 E=-5.670795D-01
MO Center= -5.8D-01, -6.6D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.274677 6 C s 339 0.195861 13 O s
101 -0.189276 4 C s 368 -0.186132 14 O s
335 0.167193 13 O s 10 -0.165892 1 O s
364 -0.156736 14 O s 309 -0.149625 12 N pz
68 0.145350 3 O s 66 0.135408 3 O py
Vector 32 Occ=2.000000D+00 E=-5.534566D-01
MO Center= 3.6D-01, -1.1D-01, 3.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.138268 9 O py 124 0.128037 5 C py
307 0.124841 12 N px 159 -0.119654 6 C s
368 0.118465 14 O s 256 0.116582 10 C s
10 -0.107360 1 O s 123 -0.106953 5 C px
152 0.107446 6 C px 339 -0.104913 13 O s
Vector 33 Occ=2.000000D+00 E=-5.492451D-01
MO Center= 8.9D-01, 1.5D-01, 5.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.180434 9 O px 219 0.177928 9 O s
223 0.175971 9 O s 192 0.136430 8 C py
216 0.126505 9 O px 224 0.123339 9 O px
124 -0.121585 5 C py 101 -0.105183 4 C s
190 -0.102678 8 C s 389 -0.102068 15 H s
Vector 34 Occ=2.000000D+00 E=-5.098576D-01
MO Center= 1.4D+00, -1.5D-01, 9.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.189998 8 C px 223 -0.169262 9 O s
221 0.166331 9 O py 222 -0.154660 9 O pz
124 -0.128301 5 C py 187 0.124891 8 C px
219 -0.120614 9 O s 154 -0.119898 6 C pz
217 0.115169 9 O py 226 -0.114730 9 O pz
Vector 35 Occ=2.000000D+00 E=-4.906232D-01
MO Center= 1.5D+00, -3.8D-01, 7.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.205268 8 C pz 220 -0.190734 9 O px
222 0.173812 9 O pz 226 0.147399 9 O pz
152 -0.140137 6 C px 224 -0.136209 9 O px
189 0.131833 8 C pz 216 -0.130065 9 O px
197 0.122860 8 C pz 218 0.113950 9 O pz
Vector 36 Occ=2.000000D+00 E=-4.773113D-01
MO Center= 9.3D-01, 1.1D+00, 9.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.165858 7 H s 192 -0.144618 8 C py
389 -0.133806 15 H s 175 0.126395 7 H s
124 -0.125103 5 C py 154 0.119018 6 C pz
256 -0.118108 10 C s 93 0.113451 4 C s
220 -0.110406 9 O px 388 -0.107024 15 H s
Vector 37 Occ=2.000000D+00 E=-4.291813D-01
MO Center= 3.1D-01, 2.6D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.331371 8 C s 130 -0.216766 5 C s
101 0.189670 4 C s 222 0.185571 9 O pz
159 -0.168215 6 C s 94 0.166566 4 C px
226 0.156032 9 O pz 98 0.154378 4 C px
280 -0.139455 11 C pz 102 0.138361 4 C px
Vector 38 Occ=2.000000D+00 E=-3.769866D-01
MO Center= -4.9D-01, 1.3D+00, -6.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.236622 3 O pz 71 0.217632 3 O pz
63 0.161364 3 O pz 9 0.143023 1 O pz
65 0.141695 3 O px 69 0.129169 3 O px
97 -0.124875 4 C s 336 0.116190 13 O px
280 0.115207 11 C pz 13 0.111134 1 O pz
Vector 39 Occ=2.000000D+00 E=-3.736015D-01
MO Center= 9.7D-02, -1.5D+00, 3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.245210 14 O py 370 0.220267 14 O py
252 -0.213670 10 C s 256 -0.213690 10 C s
159 0.181632 6 C s 221 -0.174851 9 O py
362 0.168309 14 O py 225 -0.153318 9 O py
257 -0.151417 10 C px 281 0.148179 11 C s
Vector 40 Occ=2.000000D+00 E=-3.713563D-01
MO Center= -7.2D-01, 1.7D+00, -1.2D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.254032 1 O px 11 0.222599 1 O px
65 -0.222701 3 O px 69 -0.198855 3 O px
67 0.179318 3 O pz 3 0.171083 1 O px
71 0.160231 3 O pz 61 -0.149052 3 O px
63 0.121017 3 O pz 126 -0.096567 5 C s
Vector 41 Occ=2.000000D+00 E=-3.645498D-01
MO Center= -4.7D-01, -5.1D-01, -1.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.161168 13 O px 367 0.160201 14 O pz
281 0.149618 11 C s 371 0.141793 14 O pz
340 0.138604 13 O px 9 -0.128510 1 O pz
8 0.127371 1 O py 159 0.124617 6 C s
365 -0.120857 14 O px 13 -0.119494 1 O pz
Vector 42 Occ=2.000000D+00 E=-3.618529D-01
MO Center= -7.2D-01, -6.7D-01, -4.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.314463 8 C s 8 0.205582 1 O py
130 -0.204131 5 C s 337 0.203907 13 O py
12 0.188865 1 O py 341 0.183928 13 O py
365 0.174948 14 O px 9 -0.148466 1 O pz
369 0.148972 14 O px 4 0.139613 1 O py
Vector 43 Occ=2.000000D+00 E=-3.529436D-01
MO Center= -5.0D-01, 3.4D-01, -4.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.240627 3 O pz 71 0.220561 3 O pz
8 0.213348 1 O py 336 -0.199029 13 O px
12 0.184906 1 O py 340 -0.173248 13 O px
63 0.163401 3 O pz 4 0.145725 1 O py
337 -0.139462 13 O py 332 -0.135187 13 O px
Vector 44 Occ=2.000000D+00 E=-3.490789D-01
MO Center= 4.0D-01, -2.1D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.187492 9 O py 225 0.165693 9 O py
125 0.139307 5 C pz 8 0.131265 1 O py
154 0.130672 6 C pz 217 0.126375 9 O py
366 0.121655 14 O py 12 0.119601 1 O py
336 0.120054 13 O px 278 0.119422 11 C px
Vector 45 Occ=2.000000D+00 E=-3.407391D-01
MO Center= -4.2D-01, -1.5D+00, 1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.244556 14 O py 370 0.230232 14 O py
367 -0.194291 14 O pz 371 -0.169969 14 O pz
362 0.164881 14 O py 256 -0.161882 10 C s
257 -0.158871 10 C px 341 -0.132969 13 O py
363 -0.132371 14 O pz 337 -0.127620 13 O py
Vector 46 Occ=2.000000D+00 E=-3.109858D-01
MO Center= 4.7D-01, -6.6D-02, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.189254 9 O pz 226 0.168378 9 O pz
94 -0.154553 4 C px 278 -0.149508 11 C px
249 0.134699 10 C px 218 0.127863 9 O pz
98 -0.124388 4 C px 282 -0.119191 11 C px
96 0.116717 4 C pz 100 0.111588 4 C pz
Vector 47 Occ=0.000000D+00 E=-1.929995D-01
MO Center= 7.9D-02, 2.8D-02, 9.9D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.264289 6 C s 314 -0.236407 12 N s
101 -0.196975 4 C s 278 -0.197032 11 C px
281 0.191921 11 C s 282 -0.189420 11 C px
198 -0.161484 8 C s 280 -0.150480 11 C pz
284 -0.137187 11 C pz 104 -0.135531 4 C pz
Vector 48 Occ=0.000000D+00 E=-1.176501D-01
MO Center= -6.3D-01, 5.7D-01, -7.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.362661 6 C s 40 -0.266746 2 N px
257 -0.244951 10 C px 36 -0.243097 2 N px
256 -0.243394 10 C s 69 0.198544 3 O px
11 0.197479 1 O px 284 -0.191821 11 C pz
198 0.189363 8 C s 65 0.178001 3 O px
Vector 49 Occ=0.000000D+00 E=-1.126284D-01
MO Center= 1.9D-01, -5.4D-01, 3.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.500008 8 C s 256 -0.389306 10 C s
159 0.351830 6 C s 130 -0.304343 5 C s
257 -0.226926 10 C px 131 -0.203326 5 C px
259 -0.200670 10 C pz 197 -0.196109 8 C pz
252 -0.189547 10 C s 129 0.173462 5 C pz
Vector 50 Occ=0.000000D+00 E=-4.513631D-02
MO Center= 7.2D-02, -5.2D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.289325 5 C px 255 -0.278600 10 C pz
259 -0.274430 10 C pz 43 0.243862 2 N s
133 -0.227571 5 C pz 162 0.224716 6 C pz
104 0.221002 4 C pz 127 0.221058 5 C px
311 -0.215701 12 N px 158 0.211588 6 C pz
Vector 51 Occ=0.000000D+00 E=-3.543916D-02
MO Center= 3.9D-01, 6.2D-01, 2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.378662 8 C s 101 1.039322 4 C s
159 -0.954096 6 C s 130 -0.895996 5 C s
102 0.715939 4 C px 259 -0.689498 10 C pz
256 -0.648379 10 C s 314 0.620658 12 N s
257 -0.468251 10 C px 178 0.458608 7 H s
Vector 52 Occ=0.000000D+00 E=-1.051848D-02
MO Center= 1.0D+00, 2.3D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.361395 15 H s 178 1.972210 7 H s
132 -1.759372 5 C py 43 -1.424823 2 N s
160 -1.049758 6 C px 104 -0.997824 4 C pz
103 0.953432 4 C py 162 -0.942997 6 C pz
102 -0.804928 4 C px 130 -0.671317 5 C s
Vector 53 Occ=0.000000D+00 E= 1.509508D-02
MO Center= 6.0D-01, 7.9D-01, 5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.615682 2 N s 101 -2.510871 4 C s
103 -2.513012 4 C py 178 2.156868 7 H s
314 2.129584 12 N s 130 -1.883377 5 C s
104 1.348901 4 C pz 285 -1.256684 11 C s
72 -1.163786 3 O s 257 1.113763 10 C px
Vector 54 Occ=0.000000D+00 E= 1.708741D-02
MO Center= 9.2D-01, 8.5D-01, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.399556 6 C s 101 -3.761625 4 C s
391 -3.019015 15 H s 178 2.842899 7 H s
132 2.800352 5 C py 103 -2.741539 4 C py
314 -2.148892 12 N s 160 -2.045631 6 C px
162 -1.910207 6 C pz 258 -1.791983 10 C py
Vector 55 Occ=0.000000D+00 E= 2.641768D-02
MO Center= 6.3D-01, 1.1D+00, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -3.526224 15 H s 178 3.419257 7 H s
159 2.965286 6 C s 132 2.641455 5 C py
256 -2.531957 10 C s 198 2.374353 8 C s
257 -2.347319 10 C px 160 -2.185165 6 C px
43 -1.584436 2 N s 161 -1.498926 6 C py
Vector 56 Occ=0.000000D+00 E= 3.842808D-02
MO Center= 3.5D-01, 8.5D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.515259 5 C pz 161 -1.347208 6 C py
199 -1.288317 8 C px 101 1.228794 4 C s
256 -1.216486 10 C s 198 1.152635 8 C s
257 -1.126586 10 C px 14 0.929804 1 O s
72 0.808191 3 O s 372 -0.782490 14 O s
Vector 57 Occ=0.000000D+00 E= 5.402151D-02
MO Center= 3.5D-02, -2.2D-01, 2.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.091783 8 C s 130 -9.035166 5 C s
258 -4.747747 10 C py 256 -3.482840 10 C s
103 -3.444695 4 C py 104 3.334639 4 C pz
287 3.325348 11 C py 43 3.213951 2 N s
161 3.003734 6 C py 102 2.750042 4 C px
Vector 58 Occ=0.000000D+00 E= 5.515809D-02
MO Center= -6.2D-01, 2.2D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.220754 6 C s 178 -2.383327 7 H s
43 -2.161334 2 N s 101 -2.029492 4 C s
14 1.995399 1 O s 391 1.939743 15 H s
161 1.657458 6 C py 199 1.575511 8 C px
131 -1.566401 5 C px 314 -1.560219 12 N s
Vector 59 Occ=0.000000D+00 E= 6.513251D-02
MO Center= 1.5D+00, 3.4D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.651274 4 C s 159 -10.212393 6 C s
198 7.676597 8 C s 133 4.080145 5 C pz
104 3.909398 4 C pz 131 3.900959 5 C px
199 -3.642316 8 C px 102 3.534430 4 C px
314 -3.190636 12 N s 130 -3.123287 5 C s
Vector 60 Occ=0.000000D+00 E= 7.126786D-02
MO Center= 3.6D-01, 4.2D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.370212 8 C s 256 -7.287812 10 C s
130 -6.885724 5 C s 259 -4.985060 10 C pz
257 -4.403533 10 C px 287 3.789118 11 C py
101 3.422292 4 C s 199 -2.770707 8 C px
285 -2.563937 11 C s 102 2.469159 4 C px
Vector 61 Occ=0.000000D+00 E= 7.932035D-02
MO Center= 4.5D-01, 6.4D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.704384 6 C s 43 -3.324937 2 N s
256 -2.781390 10 C s 161 -2.314582 6 C py
201 -2.309516 8 C pz 102 -2.157884 4 C px
200 -2.119842 8 C py 257 -2.069879 10 C px
72 1.851820 3 O s 14 1.805699 1 O s
Vector 62 Occ=0.000000D+00 E= 9.884464D-02
MO Center= 1.9D-01, 1.1D+00, 5.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.361758 6 C s 132 6.383095 5 C py
391 -5.962420 15 H s 257 -4.613245 10 C px
314 -4.392741 12 N s 287 3.724687 11 C py
201 -3.220564 8 C pz 160 2.979141 6 C px
199 -2.942817 8 C px 286 2.953222 11 C px
Vector 63 Occ=0.000000D+00 E= 1.002517D-01
MO Center= 9.8D-01, 1.0D+00, 6.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.226184 6 C s 256 -8.098131 10 C s
200 -6.304485 8 C py 257 -5.960439 10 C px
178 5.291433 7 H s 259 -4.222435 10 C pz
104 -4.151893 4 C pz 43 -3.996411 2 N s
162 -3.849017 6 C pz 287 3.607445 11 C py
Vector 64 Occ=0.000000D+00 E= 1.030351D-01
MO Center= 9.8D-01, 6.5D-01, 7.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.655417 4 C s 198 3.279794 8 C s
178 -3.211533 7 H s 133 3.019856 5 C pz
131 2.847948 5 C px 200 -2.782038 8 C py
391 -2.316181 15 H s 287 2.072845 11 C py
227 -1.911594 9 O s 259 1.613094 10 C pz
Vector 65 Occ=0.000000D+00 E= 1.125909D-01
MO Center= -8.9D-02, -4.1D-01, 9.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.474574 6 C s 101 -8.233334 4 C s
198 -6.864664 8 C s 103 -5.046337 4 C py
43 4.447366 2 N s 102 -3.846047 4 C px
130 3.766488 5 C s 200 -3.544012 8 C py
372 3.221839 14 O s 133 -3.136913 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.192000D-01
MO Center= 5.8D-01, 6.0D-01, 7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -11.430105 10 C s 198 11.192314 8 C s
259 -8.650023 10 C pz 314 7.620239 12 N s
257 -7.002747 10 C px 133 5.678305 5 C pz
101 5.300298 4 C s 200 -5.248988 8 C py
287 5.216131 11 C py 162 -5.117528 6 C pz
Vector 67 Occ=0.000000D+00 E= 1.222399D-01
MO Center= 3.4D-01, 3.8D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -3.928378 10 C px 178 3.634283 7 H s
256 -3.630900 10 C s 259 -3.314603 10 C pz
132 3.294728 5 C py 161 -2.998571 6 C py
200 -2.956940 8 C py 314 2.863558 12 N s
288 2.762127 11 C pz 343 -2.584895 13 O s
Vector 68 Occ=0.000000D+00 E= 1.248033D-01
MO Center= 4.7D-02, 3.9D-01, 1.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.457972 4 C s 198 8.453353 8 C s
256 -7.494450 10 C s 259 -6.899725 10 C pz
102 5.191140 4 C px 103 5.157918 4 C py
131 5.026551 5 C px 159 -4.357282 6 C s
200 -4.358279 8 C py 286 -4.073625 11 C px
Vector 69 Occ=0.000000D+00 E= 1.302056D-01
MO Center= 3.9D-01, 3.9D-01, 6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -18.246686 8 C s 159 17.102894 6 C s
101 -14.777604 4 C s 130 12.984110 5 C s
103 -8.743460 4 C py 43 8.539987 2 N s
314 -7.209067 12 N s 258 -5.246223 10 C py
133 -4.638643 5 C pz 131 -4.277154 5 C px
Vector 70 Occ=0.000000D+00 E= 1.333824D-01
MO Center= 8.5D-01, 1.7D+00, 1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.494673 6 C s 132 11.922733 5 C py
101 -9.994933 4 C s 391 -9.279623 15 H s
160 -8.806002 6 C px 178 8.132726 7 H s
198 5.739954 8 C s 102 -5.616412 4 C px
256 -5.556687 10 C s 257 -5.248673 10 C px
Vector 71 Occ=0.000000D+00 E= 1.348437D-01
MO Center= 2.4D-01, 1.5D-02, 5.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 6.002288 6 C py 198 4.562314 8 C s
130 -4.517704 5 C s 43 4.193461 2 N s
201 3.517990 8 C pz 199 3.414814 8 C px
160 -3.259081 6 C px 286 3.121499 11 C px
72 -2.878973 3 O s 101 -2.741656 4 C s
Vector 72 Occ=0.000000D+00 E= 1.454148D-01
MO Center= 1.4D-01, 2.6D-01, 6.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.834347 6 C s 256 -15.680072 10 C s
101 -14.552631 4 C s 198 8.448021 8 C s
314 7.215929 12 N s 257 -6.970300 10 C px
200 -6.742151 8 C py 130 -6.147198 5 C s
131 -5.492988 5 C px 285 -5.033093 11 C s
Vector 73 Occ=0.000000D+00 E= 1.545385D-01
MO Center= 2.4D-01, 8.2D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.496351 6 C s 256 -16.862307 10 C s
198 14.927349 8 C s 200 -10.953080 8 C py
257 -9.048687 10 C px 199 -8.796548 8 C px
130 -6.959462 5 C s 201 -6.806995 8 C pz
131 -5.691642 5 C px 101 -5.432757 4 C s
Vector 74 Occ=0.000000D+00 E= 1.602765D-01
MO Center= 2.6D-01, 4.7D-01, -5.7D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.061643 6 C s 200 -9.633477 8 C py
257 -8.830258 10 C px 256 -8.704534 10 C s
201 -7.527981 8 C pz 72 6.157358 3 O s
45 -5.385792 2 N py 161 -5.118165 6 C py
104 4.828273 4 C pz 130 4.267161 5 C s
Vector 75 Occ=0.000000D+00 E= 1.646816D-01
MO Center= 2.1D-02, -3.8D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.819362 10 C s 159 -10.370764 6 C s
198 -8.880857 8 C s 199 8.688933 8 C px
200 8.693778 8 C py 43 -6.980823 2 N s
314 -6.858716 12 N s 285 6.305529 11 C s
372 5.771899 14 O s 161 5.602794 6 C py
Vector 76 Occ=0.000000D+00 E= 1.696639D-01
MO Center= -2.2D-01, 5.7D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.515172 2 N s 101 -19.584886 4 C s
103 -17.474104 4 C py 257 17.141735 10 C px
198 -15.062742 8 C s 256 13.242364 10 C s
259 11.226650 10 C pz 133 -11.082082 5 C pz
131 -10.375718 5 C px 161 9.402317 6 C py
Vector 77 Occ=0.000000D+00 E= 1.761030D-01
MO Center= -1.6D-01, -1.2D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -20.092896 6 C s 101 18.534697 4 C s
104 12.870794 4 C pz 131 12.682806 5 C px
314 12.368616 12 N s 43 9.455008 2 N s
133 9.214419 5 C pz 160 7.947903 6 C px
161 -7.523697 6 C py 258 6.070225 10 C py
Vector 78 Occ=0.000000D+00 E= 1.835687D-01
MO Center= -3.5D-01, -9.5D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 50.875953 8 C s 130 -35.009239 5 C s
256 -18.013742 10 C s 257 -13.134395 10 C px
104 12.841200 4 C pz 43 11.968383 2 N s
259 -11.222127 10 C pz 101 10.515563 4 C s
287 8.772549 11 C py 285 -8.522372 11 C s
Vector 79 Occ=0.000000D+00 E= 1.867270D-01
MO Center= 1.4D-01, -3.6D-02, -3.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.614279 8 C s 130 -22.773437 5 C s
314 -15.534881 12 N s 101 13.055741 4 C s
258 -13.085035 10 C py 159 -11.545589 6 C s
287 9.611115 11 C py 257 -7.932028 10 C px
343 6.602701 13 O s 104 6.090088 4 C pz
Vector 80 Occ=0.000000D+00 E= 1.920890D-01
MO Center= 3.8D-01, 2.8D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 64.280227 6 C s 101 -48.637398 4 C s
131 -24.588132 5 C px 103 -20.181892 4 C py
104 -19.624219 4 C pz 133 -16.555184 5 C pz
161 15.358778 6 C py 256 -15.067636 10 C s
160 -14.864327 6 C px 130 -14.294421 5 C s
Vector 81 Occ=0.000000D+00 E= 1.991465D-01
MO Center= -6.1D-02, 2.8D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.895483 8 C s 130 14.648212 5 C s
161 -14.498475 6 C py 133 10.467448 5 C pz
101 9.305872 4 C s 131 9.054477 5 C px
200 -8.805112 8 C py 160 8.247797 6 C px
314 -6.519518 12 N s 199 -5.862866 8 C px
Vector 82 Occ=0.000000D+00 E= 2.004156D-01
MO Center= 1.8D-01, 6.2D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.305200 6 C s 198 33.510273 8 C s
130 -21.962913 5 C s 101 -18.878613 4 C s
256 -16.093795 10 C s 131 -15.015248 5 C px
257 -13.690719 10 C px 161 12.923881 6 C py
133 -11.612585 5 C pz 259 -9.082466 10 C pz
Vector 83 Occ=0.000000D+00 E= 2.057904D-01
MO Center= 9.8D-01, -2.3D-02, 5.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 40.398392 6 C py 130 -31.044700 5 C s
198 31.144935 8 C s 200 28.179770 8 C py
256 27.088491 10 C s 257 22.254357 10 C px
131 -20.011161 5 C px 133 -17.957873 5 C pz
160 -17.834802 6 C px 201 17.382608 8 C pz
Vector 84 Occ=0.000000D+00 E= 2.100555D-01
MO Center= -7.2D-01, 2.8D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.678561 8 C s 130 -17.836245 5 C s
161 15.015027 6 C py 131 -11.181378 5 C px
43 10.863213 2 N s 101 -8.004127 4 C s
200 8.004154 8 C py 201 6.665135 8 C pz
259 -5.999672 10 C pz 160 -5.717004 6 C px
Vector 85 Occ=0.000000D+00 E= 2.210924D-01
MO Center= 3.1D-02, -9.0D-01, 9.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.145607 10 C s 257 16.704998 10 C px
259 14.059812 10 C pz 314 -12.201215 12 N s
161 11.898865 6 C py 200 11.274217 8 C py
103 -8.390439 4 C py 159 -8.336629 6 C s
343 8.223143 13 O s 315 -7.737721 12 N px
Vector 86 Occ=0.000000D+00 E= 2.338542D-01
MO Center= -2.1D-01, 8.6D-03, 2.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.940054 6 C s 101 -22.959897 4 C s
198 -14.194278 8 C s 256 -13.298478 10 C s
130 11.668207 5 C s 200 -9.615931 8 C py
102 -9.521868 4 C px 257 -9.278120 10 C px
161 -9.101540 6 C py 104 -8.516892 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.446696D-01
MO Center= -7.0D-01, 6.9D-01, -9.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 17.542525 6 C py 256 15.792296 10 C s
101 -15.258524 4 C s 131 -14.843597 5 C px
133 -14.515034 5 C pz 287 -12.101913 11 C py
257 11.398444 10 C px 200 11.288689 8 C py
314 -9.464649 12 N s 199 7.206975 8 C px
Vector 88 Occ=0.000000D+00 E= 2.462666D-01
MO Center= 1.7D-02, 9.5D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.640631 6 C s 101 -33.392797 4 C s
43 15.964028 2 N s 131 -13.631545 5 C px
133 -12.658934 5 C pz 103 -11.384380 4 C py
161 8.737729 6 C py 102 -7.938321 4 C px
256 -7.747169 10 C s 160 -7.610251 6 C px
Vector 89 Occ=0.000000D+00 E= 2.514972D-01
MO Center= -2.0D-01, -2.5D-01, -5.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.331380 6 C s 256 -28.194585 10 C s
257 -17.509932 10 C px 198 17.409405 8 C s
101 -13.883256 4 C s 200 -13.014406 8 C py
287 11.192655 11 C py 132 9.178586 5 C py
259 -8.995855 10 C pz 314 8.588537 12 N s
Vector 90 Occ=0.000000D+00 E= 2.591250D-01
MO Center= -2.7D-01, 1.2D+00, 3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.395902 12 N s 132 -10.303482 5 C py
256 -10.318201 10 C s 159 8.066452 6 C s
391 7.881493 15 H s 101 -6.580168 4 C s
198 -6.222361 8 C s 259 -6.065851 10 C pz
285 -5.968857 11 C s 43 5.832439 2 N s
Vector 91 Occ=0.000000D+00 E= 2.674977D-01
MO Center= 1.6D+00, -8.1D-01, 6.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.347181 8 C s 159 15.439444 6 C s
130 -14.891904 5 C s 101 -11.491126 4 C s
161 10.557348 6 C py 131 -10.130321 5 C px
133 -6.871553 5 C pz 317 6.261773 12 N pz
259 -6.202597 10 C pz 160 -5.858904 6 C px
Vector 92 Occ=0.000000D+00 E= 2.757718D-01
MO Center= -3.7D-01, 4.3D-01, -1.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.040261 4 C s 257 -17.938283 10 C px
256 -16.812510 10 C s 161 -16.216871 6 C py
133 15.132809 5 C pz 200 -14.982252 8 C py
103 13.094821 4 C py 131 12.797154 5 C px
259 -10.995894 10 C pz 199 -9.016924 8 C px
Vector 93 Occ=0.000000D+00 E= 2.828814D-01
MO Center= 1.5D-02, 4.8D-01, -4.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 16.512657 10 C s 161 15.073048 6 C py
259 14.507295 10 C pz 314 -13.690772 12 N s
103 -12.288772 4 C py 131 -12.305375 5 C px
133 -10.249456 5 C pz 200 9.910961 8 C py
258 -8.861525 10 C py 257 8.216616 10 C px
Vector 94 Occ=0.000000D+00 E= 2.898683D-01
MO Center= 6.5D-01, -4.2D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 13.427192 8 C py 160 -12.103129 6 C px
103 -9.005680 4 C py 130 -7.962669 5 C s
101 -7.578456 4 C s 258 -6.995547 10 C py
43 6.596499 2 N s 132 6.143891 5 C py
257 6.155035 10 C px 198 5.938478 8 C s
Vector 95 Occ=0.000000D+00 E= 2.937597D-01
MO Center= -1.6D-01, 2.3D-01, 5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 23.969816 6 C py 130 -16.312702 5 C s
133 -14.911676 5 C pz 256 14.893586 10 C s
200 14.725207 8 C py 198 13.346208 8 C s
131 -12.450320 5 C px 160 -11.025636 6 C px
257 10.775730 10 C px 101 -9.580998 4 C s
Vector 96 Occ=0.000000D+00 E= 2.968227D-01
MO Center= 4.7D-01, -2.8D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.140086 6 C s 104 9.591264 4 C pz
101 8.201274 4 C s 160 5.894715 6 C px
131 5.406983 5 C px 162 4.976393 6 C pz
43 4.906615 2 N s 46 -4.631918 2 N pz
314 4.380228 12 N s 178 -4.181304 7 H s
Vector 97 Occ=0.000000D+00 E= 3.010838D-01
MO Center= -1.3D-02, 7.3D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.794374 12 N s 159 6.439368 6 C s
256 -5.608259 10 C s 287 5.521992 11 C py
101 -5.031619 4 C s 160 -4.485604 6 C px
198 -4.414259 8 C s 194 -4.356797 8 C s
103 -4.098472 4 C py 43 -4.025366 2 N s
Vector 98 Occ=0.000000D+00 E= 3.063289D-01
MO Center= -6.9D-01, 5.5D-01, -6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.438811 8 C s 101 23.885285 4 C s
159 -21.435641 6 C s 130 -15.996705 5 C s
103 14.691604 4 C py 102 12.003271 4 C px
45 -9.378659 2 N py 257 -8.780888 10 C px
44 -8.183865 2 N px 259 -7.934155 10 C pz
Vector 99 Occ=0.000000D+00 E= 3.115307D-01
MO Center= -2.0D-01, -3.5D-01, 1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.984349 8 C s 130 -17.840013 5 C s
161 13.015959 6 C py 314 10.138300 12 N s
102 8.964388 4 C px 200 8.631883 8 C py
43 -8.148953 2 N s 159 -7.400501 6 C s
131 -7.086854 5 C px 287 6.811670 11 C py
Vector 100 Occ=0.000000D+00 E= 3.184169D-01
MO Center= 9.5D-02, 8.2D-02, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.944481 4 C s 159 -38.579218 6 C s
131 21.327216 5 C px 161 -17.336102 6 C py
104 16.804628 4 C pz 133 15.998682 5 C pz
103 11.811326 4 C py 160 10.007516 6 C px
257 -8.607159 10 C px 287 8.578391 11 C py
Vector 101 Occ=0.000000D+00 E= 3.273511D-01
MO Center= 5.8D-01, -7.5D-01, 6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.266471 8 C s 159 27.831848 6 C s
130 -22.495236 5 C s 101 -16.596646 4 C s
256 -14.914120 10 C s 160 -12.769815 6 C px
161 11.688867 6 C py 131 -11.352390 5 C px
132 10.406252 5 C py 257 -9.268789 10 C px
Vector 102 Occ=0.000000D+00 E= 3.359210D-01
MO Center= 5.3D-01, -1.3D-01, -1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.561639 6 C s 101 -14.184804 4 C s
198 13.627170 8 C s 130 -11.751310 5 C s
131 -11.609260 5 C px 161 9.183532 6 C py
103 -8.673473 4 C py 133 -7.369034 5 C pz
104 -7.169124 4 C pz 160 -6.677574 6 C px
Vector 103 Occ=0.000000D+00 E= 3.392402D-01
MO Center= 8.6D-04, 6.8D-01, 7.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.541690 6 C s 101 -11.726952 4 C s
287 -8.963147 11 C py 288 8.663827 11 C pz
45 -7.798205 2 N py 259 -7.665625 10 C pz
132 6.211679 5 C py 258 5.907795 10 C py
104 -5.477078 4 C pz 257 -5.403959 10 C px
Vector 104 Occ=0.000000D+00 E= 3.399856D-01
MO Center= 1.0D+00, -6.4D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -7.425005 8 C pz 259 6.984667 10 C pz
104 6.819447 4 C pz 288 -6.373932 11 C pz
159 -5.645651 6 C s 199 -5.670940 8 C px
317 -5.625623 12 N pz 161 -5.148731 6 C py
198 5.148581 8 C s 101 5.099178 4 C s
Vector 105 Occ=0.000000D+00 E= 3.495750D-01
MO Center= -1.5D-01, -5.6D-01, 1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 45.410488 6 C s 101 -25.608899 4 C s
256 -16.350305 10 C s 257 -16.175173 10 C px
103 -10.571917 4 C py 131 -10.291495 5 C px
132 10.184747 5 C py 102 -9.738719 4 C px
104 -9.375860 4 C pz 315 9.033689 12 N px
Vector 106 Occ=0.000000D+00 E= 3.565060D-01
MO Center= -2.6D-02, -1.7D+00, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.237828 6 C s 257 -16.614006 10 C px
101 -15.905193 4 C s 256 -15.539409 10 C s
198 14.673983 8 C s 130 -10.943499 5 C s
104 -10.550993 4 C pz 259 -8.803253 10 C pz
288 7.970129 11 C pz 131 -7.140367 5 C px
Vector 107 Occ=0.000000D+00 E= 3.627089D-01
MO Center= 2.2D-02, -6.7D-01, -2.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 30.883669 10 C s 257 24.149772 10 C px
200 20.853603 8 C py 259 19.380854 10 C pz
198 -17.901730 8 C s 103 -17.529918 4 C py
101 -14.164170 4 C s 161 13.666672 6 C py
199 13.059123 8 C px 201 10.699231 8 C pz
Vector 108 Occ=0.000000D+00 E= 3.764803D-01
MO Center= 1.4D-01, 7.3D-01, -1.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -14.589402 10 C s 43 14.264417 2 N s
101 12.825309 4 C s 257 -12.099516 10 C px
161 -11.740469 6 C py 200 -10.707031 8 C py
104 8.322568 4 C pz 133 8.205459 5 C pz
131 8.144824 5 C px 201 -8.152443 8 C pz
Vector 109 Occ=0.000000D+00 E= 3.807981D-01
MO Center= 1.9D-01, -9.2D-01, 5.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.565163 8 C s 101 21.030875 4 C s
256 -14.040625 10 C s 159 -13.887334 6 C s
130 -12.024646 5 C s 104 11.415543 4 C pz
257 -11.131869 10 C px 133 10.502387 5 C pz
131 9.321390 5 C px 102 9.025771 4 C px
Vector 110 Occ=0.000000D+00 E= 3.854064D-01
MO Center= 6.1D-02, -7.6D-01, 4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 24.848927 12 N s 198 -22.537946 8 C s
43 -17.480597 2 N s 200 -17.444591 8 C py
130 17.152274 5 C s 161 -12.764958 6 C py
256 -10.768335 10 C s 258 10.626326 10 C py
372 -10.527607 14 O s 132 -9.531984 5 C py
Vector 111 Occ=0.000000D+00 E= 3.869789D-01
MO Center= -3.1D-01, -6.0D-01, 1.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.627618 4 C s 161 -12.088784 6 C py
131 11.171483 5 C px 159 -11.088038 6 C s
133 10.769405 5 C pz 256 -9.794703 10 C s
314 -9.568466 12 N s 198 8.354742 8 C s
199 -8.127535 8 C px 104 7.287750 4 C pz
Vector 112 Occ=0.000000D+00 E= 3.951747D-01
MO Center= 3.0D-01, -1.5D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 23.861235 12 N s 198 20.021559 8 C s
130 -14.543993 5 C s 256 -12.230474 10 C s
259 -12.007591 10 C pz 343 -11.933747 13 O s
258 6.547528 10 C py 199 -5.556643 8 C px
317 5.507465 12 N pz 285 -5.281953 11 C s
Vector 113 Occ=0.000000D+00 E= 4.019031D-01
MO Center= -3.6D-01, 8.9D-01, -4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.127052 2 N s 101 -14.851636 4 C s
14 -11.700591 1 O s 133 -9.447478 5 C pz
161 9.346906 6 C py 159 7.908440 6 C s
131 -7.864900 5 C px 287 -7.306326 11 C py
314 6.669681 12 N s 281 -6.018514 11 C s
Vector 114 Occ=0.000000D+00 E= 4.169706D-01
MO Center= 1.5D-01, 6.9D-01, -3.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 44.033282 6 C s 43 28.567651 2 N s
101 -27.255221 4 C s 256 -26.261972 10 C s
314 25.619921 12 N s 200 -14.380637 8 C py
72 -11.092513 3 O s 259 -10.865408 10 C pz
103 -9.752061 4 C py 257 -8.885233 10 C px
Vector 115 Occ=0.000000D+00 E= 4.278809D-01
MO Center= 4.5D-01, 5.6D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.797063 6 C s 101 -13.015042 4 C s
256 -12.799576 10 C s 257 -8.647939 10 C px
194 -8.584218 8 C s 200 -7.299515 8 C py
372 6.308872 14 O s 43 4.756354 2 N s
72 -4.779691 3 O s 131 -4.733017 5 C px
Vector 116 Occ=0.000000D+00 E= 4.326414D-01
MO Center= 5.3D-02, -4.2D-01, 1.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.792099 6 C s 101 -16.822040 4 C s
131 -11.189268 5 C px 281 -9.821122 11 C s
103 -8.346448 4 C py 372 -8.339427 14 O s
133 -8.297484 5 C pz 198 7.744540 8 C s
161 7.361547 6 C py 256 -6.444227 10 C s
Vector 117 Occ=0.000000D+00 E= 4.424980D-01
MO Center= 1.4D-01, 5.4D-01, 5.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.774379 6 C s 198 7.885723 8 C s
281 7.657899 11 C s 126 7.140816 5 C s
155 -5.871209 6 C s 343 4.739112 13 O s
101 -4.655158 4 C s 288 4.124201 11 C pz
104 -3.983833 4 C pz 130 -3.924305 5 C s
Vector 118 Occ=0.000000D+00 E= 4.706390D-01
MO Center= 3.8D-01, 7.0D-01, 4.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.184572 2 N s 252 13.251324 10 C s
256 10.510372 10 C s 198 -10.344349 8 C s
97 -9.058910 4 C s 14 -8.386762 1 O s
257 8.392412 10 C px 200 7.719915 8 C py
199 6.894072 8 C px 126 -6.605490 5 C s
Vector 119 Occ=0.000000D+00 E= 4.839151D-01
MO Center= -6.6D-02, 1.1D+00, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.906393 3 O s 14 -13.782154 1 O s
45 -12.470986 2 N py 198 12.094062 8 C s
101 11.170211 4 C s 314 -10.213330 12 N s
103 9.652236 4 C py 46 -8.185260 2 N pz
257 -8.199858 10 C px 252 -7.250782 10 C s
Vector 120 Occ=0.000000D+00 E= 4.888324D-01
MO Center= -1.5D-01, -2.7D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 17.792096 13 O s 159 -14.741305 6 C s
314 -11.604018 12 N s 72 11.249228 3 O s
372 -10.499114 14 O s 315 -10.381028 12 N px
317 -10.141938 12 N pz 256 9.481960 10 C s
43 -8.846772 2 N s 101 7.481211 4 C s
Vector 121 Occ=0.000000D+00 E= 5.011538D-01
MO Center= -2.9D-02, 6.9D-01, 3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.190635 3 O s 45 -13.756723 2 N py
343 -13.465612 13 O s 103 13.166811 4 C py
14 -12.085571 1 O s 256 -9.822838 10 C s
259 -9.693217 10 C pz 101 9.516135 4 C s
372 9.305246 14 O s 257 -8.925596 10 C px
Vector 122 Occ=0.000000D+00 E= 5.042007D-01
MO Center= 2.1D-01, -6.9D-02, 3.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -8.776193 14 O s 159 8.493536 6 C s
161 -8.482150 6 C py 198 -8.330521 8 C s
256 -7.749881 10 C s 314 7.377485 12 N s
101 -5.967833 4 C s 200 -5.630911 8 C py
72 -5.315157 3 O s 43 5.196935 2 N s
Vector 123 Occ=0.000000D+00 E= 5.139250D-01
MO Center= -4.4D-01, -4.0D-01, -1.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.081506 6 C s 198 16.678206 8 C s
372 16.073310 14 O s 130 -13.706143 5 C s
256 -11.744169 10 C s 101 -11.667906 4 C s
257 -9.716571 10 C px 317 9.752895 12 N pz
343 -9.669206 13 O s 315 9.545364 12 N px
Vector 124 Occ=0.000000D+00 E= 5.173797D-01
MO Center= 2.6D-01, 8.7D-01, 3.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.018234 6 C s 103 -12.136950 4 C py
101 -11.126170 4 C s 72 -10.885692 3 O s
45 10.114121 2 N py 314 -9.976906 12 N s
343 8.652879 13 O s 14 7.833913 1 O s
97 -7.245890 4 C s 259 7.138510 10 C pz
Vector 125 Occ=0.000000D+00 E= 5.377691D-01
MO Center= 1.2D-01, 1.9D-01, 2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.283168 10 C s 257 17.386656 10 C px
198 -15.850377 8 C s 159 -14.454914 6 C s
259 12.146727 10 C pz 343 10.661818 13 O s
126 -10.234118 5 C s 200 9.832360 8 C py
161 9.564049 6 C py 281 8.326859 11 C s
Vector 126 Occ=0.000000D+00 E= 5.410924D-01
MO Center= -3.0D-01, 1.8D-02, -2.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.987740 8 C s 130 -13.751023 5 C s
159 -12.447617 6 C s 14 -11.949798 1 O s
101 10.782845 4 C s 45 -10.648480 2 N py
43 9.350958 2 N s 155 9.303206 6 C s
281 8.848645 11 C s 72 7.778996 3 O s
Vector 127 Occ=0.000000D+00 E= 5.454070D-01
MO Center= 1.2D-01, 4.0D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.397307 2 N s 198 -9.219101 8 C s
72 -8.913696 3 O s 257 7.649377 10 C px
103 -7.014087 4 C py 372 -6.973943 14 O s
252 -6.726076 10 C s 259 5.523858 10 C pz
314 5.365453 12 N s 101 -5.337767 4 C s
Vector 128 Occ=0.000000D+00 E= 5.564623D-01
MO Center= 3.1D-01, 7.1D-01, 3.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.866588 6 C s 43 12.902566 2 N s
97 -12.686188 4 C s 161 12.109195 6 C py
130 -9.781831 5 C s 198 9.465210 8 C s
200 9.075520 8 C py 257 8.905879 10 C px
256 8.604263 10 C s 126 8.437524 5 C s
Vector 129 Occ=0.000000D+00 E= 5.588928D-01
MO Center= -3.0D-01, -2.9D-01, -4.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 24.236881 8 C s 130 -19.494389 5 C s
372 11.087185 14 O s 161 11.027993 6 C py
343 -10.960051 13 O s 43 10.394017 2 N s
317 10.034770 12 N pz 14 -8.095958 1 O s
259 -7.925447 10 C pz 200 7.543647 8 C py
Vector 130 Occ=0.000000D+00 E= 5.717641D-01
MO Center= 5.7D-01, 8.8D-01, 7.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.325431 10 C s 161 9.159804 6 C py
257 7.358711 10 C px 200 7.287160 8 C py
259 6.657151 10 C pz 199 6.391045 8 C px
133 -6.284101 5 C pz 287 -6.100434 11 C py
159 -5.290396 6 C s 160 -5.174589 6 C px
Vector 131 Occ=0.000000D+00 E= 5.884259D-01
MO Center= -1.9D-01, 8.3D-01, 2.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.384367 2 N s 159 11.415743 6 C s
256 -7.514935 10 C s 97 -7.156185 4 C s
103 -6.670910 4 C py 132 6.505028 5 C py
14 -6.176182 1 O s 252 -5.310911 10 C s
257 -5.130279 10 C px 101 -5.042986 4 C s
Vector 132 Occ=0.000000D+00 E= 5.926761D-01
MO Center= 7.9D-01, 8.8D-02, 4.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.395206 6 C s 101 -8.469610 4 C s
256 -6.661441 10 C s 200 -5.230275 8 C py
343 4.983942 13 O s 372 -4.060219 14 O s
162 -3.805575 6 C pz 315 -3.677561 12 N px
104 -3.058512 4 C pz 390 2.877269 15 H s
Vector 133 Occ=0.000000D+00 E= 6.046186D-01
MO Center= 4.2D-01, 4.1D-01, 6.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.334268 12 N s 194 8.757001 8 C s
132 -8.216423 5 C py 343 -8.023734 13 O s
126 -7.769757 5 C s 258 7.181640 10 C py
72 7.061377 3 O s 155 -6.736369 6 C s
159 -6.545003 6 C s 198 -6.426981 8 C s
Vector 134 Occ=0.000000D+00 E= 6.180555D-01
MO Center= 4.4D-01, 1.4D-01, 2.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.110830 6 C s 314 11.462185 12 N s
194 11.263149 8 C s 101 -11.040689 4 C s
43 9.642981 2 N s 256 -8.964870 10 C s
343 -6.827894 13 O s 259 -6.528152 10 C pz
155 -6.404047 6 C s 252 -6.135699 10 C s
Vector 135 Occ=0.000000D+00 E= 6.306225D-01
MO Center= 6.7D-01, 8.3D-01, 4.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.341933 5 C s 314 -8.216925 12 N s
198 -7.827634 8 C s 160 6.085084 6 C px
343 5.533397 13 O s 101 4.658081 4 C s
97 4.398407 4 C s 259 4.414537 10 C pz
317 -3.796442 12 N pz 256 3.750005 10 C s
Vector 136 Occ=0.000000D+00 E= 6.446895D-01
MO Center= 9.1D-01, 1.1D+00, 1.0D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.310504 6 C s 101 -16.022243 4 C s
132 10.419483 5 C py 160 -8.850217 6 C px
155 -8.769408 6 C s 162 -8.367996 6 C pz
256 -7.916660 10 C s 102 -7.688662 4 C px
103 -7.591134 4 C py 104 -7.263850 4 C pz
Vector 137 Occ=0.000000D+00 E= 6.556196D-01
MO Center= 1.3D-01, -4.4D-03, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.743836 12 N s 252 -9.010982 10 C s
256 -6.734560 10 C s 343 -6.583320 13 O s
132 -5.978081 5 C py 103 5.445996 4 C py
97 -4.792986 4 C s 131 4.156771 5 C px
254 4.023587 10 C py 259 -3.822826 10 C pz
Vector 138 Occ=0.000000D+00 E= 6.664121D-01
MO Center= 1.2D+00, 6.0D-02, 8.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.697044 8 C s 43 9.604505 2 N s
281 9.511775 11 C s 194 9.345852 8 C s
126 8.684240 5 C s 159 -8.544005 6 C s
130 -7.696262 5 C s 101 7.062712 4 C s
155 -6.396250 6 C s 227 -6.347712 9 O s
Vector 139 Occ=0.000000D+00 E= 6.757464D-01
MO Center= 2.0D-01, 9.3D-01, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.387394 4 C s 198 17.093939 8 C s
43 -14.554715 2 N s 130 -10.474877 5 C s
281 -8.072438 11 C s 287 7.010386 11 C py
155 -5.887014 6 C s 314 5.654961 12 N s
14 5.069273 1 O s 256 -4.816645 10 C s
Vector 140 Occ=0.000000D+00 E= 6.959583D-01
MO Center= 3.2D-01, 3.1D-01, 5.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.778847 8 C s 252 -10.284526 10 C s
281 9.429704 11 C s 161 -9.226767 6 C py
126 -9.059591 5 C s 198 -8.159553 8 C s
130 6.479534 5 C s 131 6.507257 5 C px
101 6.011581 4 C s 256 -5.552866 10 C s
Vector 141 Occ=0.000000D+00 E= 7.112076D-01
MO Center= 4.9D-02, 6.5D-01, 2.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.550091 6 C s 101 -16.552459 4 C s
194 -10.691688 8 C s 131 -8.638983 5 C px
97 8.177526 4 C s 126 -7.588928 5 C s
130 -7.621502 5 C s 198 7.275581 8 C s
160 -7.150612 6 C px 161 7.011533 6 C py
Vector 142 Occ=0.000000D+00 E= 7.154542D-01
MO Center= 9.8D-02, -5.2D-02, 4.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.113088 5 C s 97 -12.030307 4 C s
252 -11.598269 10 C s 155 -9.195274 6 C s
101 -8.707905 4 C s 161 7.889325 6 C py
194 7.792721 8 C s 281 7.699655 11 C s
256 7.123213 10 C s 131 -6.176460 5 C px
Vector 143 Occ=0.000000D+00 E= 7.282647D-01
MO Center= 3.3D-01, 2.0D-01, 2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.244215 10 C s 256 14.493308 10 C s
281 -11.338639 11 C s 198 -10.423188 8 C s
314 -10.312472 12 N s 159 -9.774134 6 C s
257 7.044375 10 C px 155 -6.397964 6 C s
259 6.398173 10 C pz 196 6.308873 8 C py
Vector 144 Occ=0.000000D+00 E= 7.464916D-01
MO Center= -3.3D-01, -6.8D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.450449 10 C s 198 -12.229206 8 C s
97 11.249694 4 C s 310 10.058154 12 N s
159 -9.659542 6 C s 257 8.982315 10 C px
281 -8.755639 11 C s 259 7.926661 10 C pz
130 7.161177 5 C s 314 -6.970820 12 N s
Vector 145 Occ=0.000000D+00 E= 7.521647D-01
MO Center= 1.6D-01, 8.5D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.296363 6 C s 39 9.610188 2 N s
101 8.033977 4 C s 198 -7.305777 8 C s
155 7.129830 6 C s 126 -6.910862 5 C s
281 -6.207762 11 C s 130 5.914475 5 C s
310 5.732859 12 N s 161 -5.223926 6 C py
Vector 146 Occ=0.000000D+00 E= 7.772989D-01
MO Center= 1.3D-01, 9.5D-02, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.837423 8 C s 281 -6.437566 11 C s
314 5.423984 12 N s 310 -5.008985 12 N s
39 -4.903200 2 N s 227 -4.287198 9 O s
126 3.543242 5 C s 256 -2.805447 10 C s
198 2.769240 8 C s 99 -2.608299 4 C py
Vector 147 Occ=0.000000D+00 E= 7.792288D-01
MO Center= 5.0D-02, 3.5D-01, 3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 23.994944 11 C s 97 -14.197094 4 C s
252 -9.999473 10 C s 155 -9.397132 6 C s
257 8.376806 10 C px 159 -6.916122 6 C s
256 6.919687 10 C s 99 6.402396 4 C py
43 6.032472 2 N s 194 5.784064 8 C s
Vector 148 Occ=0.000000D+00 E= 7.970271D-01
MO Center= -1.5D-01, 6.5D-02, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 13.615383 10 C s 283 12.753731 11 C py
99 10.255589 4 C py 97 -8.350030 4 C s
198 8.125236 8 C s 253 -6.236943 10 C px
126 -5.089607 5 C s 282 -5.094609 11 C px
257 -4.870702 10 C px 255 -4.770972 10 C pz
Vector 149 Occ=0.000000D+00 E= 8.067114D-01
MO Center= 7.9D-01, -1.0D-03, 4.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.323853 6 C s 198 10.491664 8 C s
97 -9.670829 4 C s 253 -9.479119 10 C px
283 9.315576 11 C py 130 -9.095140 5 C s
101 -8.820587 4 C s 161 7.064799 6 C py
195 -6.938631 8 C px 281 6.720166 11 C s
Vector 150 Occ=0.000000D+00 E= 8.370609D-01
MO Center= -7.3D-01, 1.9D+00, -1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.269275 6 C s 101 -7.964161 4 C s
198 -7.558812 8 C s 102 -6.764464 4 C px
130 4.806428 5 C s 44 4.357427 2 N px
43 3.613331 2 N s 161 -3.419844 6 C py
97 -2.673174 4 C s 283 2.632058 11 C py
Vector 151 Occ=0.000000D+00 E= 8.455373D-01
MO Center= 3.7D-01, -6.8D-01, 3.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.102501 4 C s 198 10.956256 8 C s
256 -9.188555 10 C s 103 7.663392 4 C py
257 -7.699778 10 C px 314 6.830900 12 N s
131 6.433624 5 C px 159 -6.376926 6 C s
133 6.218205 5 C pz 227 -5.500691 9 O s
Vector 152 Occ=0.000000D+00 E= 8.502998D-01
MO Center= 3.9D-02, -1.3D+00, 2.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.778819 6 C s 198 -6.641099 8 C s
252 -6.319048 10 C s 101 -5.721743 4 C s
130 5.179604 5 C s 254 -4.967284 10 C py
281 4.648567 11 C s 287 -4.157625 11 C py
104 -4.072526 4 C pz 196 3.978808 8 C py
Vector 153 Occ=0.000000D+00 E= 8.796740D-01
MO Center= -2.4D-01, -6.3D-01, 1.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.190116 4 C s 252 -6.486261 10 C s
310 6.404837 12 N s 39 -6.314037 2 N s
314 -6.206602 12 N s 159 5.495728 6 C s
254 4.369075 10 C py 312 4.381069 12 N py
281 -3.999988 11 C s 101 -3.702582 4 C s
Vector 154 Occ=0.000000D+00 E= 8.833739D-01
MO Center= -5.3D-01, 1.2D+00, -6.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.239607 6 C s 43 14.293034 2 N s
101 -11.012662 4 C s 97 10.233986 4 C s
314 7.829816 12 N s 256 -7.347741 10 C s
14 -5.689448 1 O s 281 -5.470000 11 C s
126 -4.254293 5 C s 39 -4.176926 2 N s
Vector 155 Occ=0.000000D+00 E= 8.934345D-01
MO Center= 3.9D-01, 1.5D-01, 2.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.331380 11 C s 126 9.737765 5 C s
97 -9.577315 4 C s 159 -8.936627 6 C s
314 -7.945585 12 N s 194 7.745934 8 C s
155 -7.643589 6 C s 101 7.481477 4 C s
128 -4.448107 5 C py 160 4.438057 6 C px
Vector 156 Occ=0.000000D+00 E= 9.052692D-01
MO Center= 2.5D-01, -2.3D-01, 3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.029898 12 N s 159 6.370423 6 C s
155 -5.273412 6 C s 126 4.940410 5 C s
256 -4.611025 10 C s 196 4.539085 8 C py
39 -4.208338 2 N s 223 3.958295 9 O s
372 -3.894703 14 O s 343 -3.303086 13 O s
Vector 157 Occ=0.000000D+00 E= 9.392511D-01
MO Center= 1.9D-01, 7.0D-01, 4.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.683309 4 C s 39 -7.923705 2 N s
252 -7.026156 10 C s 283 -6.238918 11 C py
310 5.363123 12 N s 281 -4.767557 11 C s
43 -4.546968 2 N s 100 -4.124236 4 C pz
101 -3.534239 4 C s 68 2.765370 3 O s
Vector 158 Occ=0.000000D+00 E= 9.589781D-01
MO Center= 5.3D-01, -2.0D-01, 6.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -19.033118 6 C s 126 17.390628 5 C s
252 -16.965748 10 C s 281 15.538723 11 C s
194 10.142174 8 C s 97 -9.980277 4 C s
128 -7.730005 5 C py 156 7.475501 6 C px
195 -6.137414 8 C px 254 -5.856898 10 C py
Vector 159 Occ=0.000000D+00 E= 9.745541D-01
MO Center= 3.8D-01, 8.5D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.521956 10 C s 155 6.625995 6 C s
126 -5.512511 5 C s 283 4.170898 11 C py
196 -3.875026 8 C py 194 -3.450640 8 C s
72 -3.253978 3 O s 253 -3.023561 10 C px
310 -2.985509 12 N s 158 -2.864713 6 C pz
Vector 160 Occ=0.000000D+00 E= 9.805706D-01
MO Center= 2.3D-01, -2.4D-01, 2.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -15.842508 11 C s 155 14.657888 6 C s
126 -11.953471 5 C s 252 10.790491 10 C s
39 9.181442 2 N s 159 8.794117 6 C s
254 8.564878 10 C py 194 -7.880431 8 C s
128 6.920899 5 C py 100 6.827060 4 C pz
Vector 161 Occ=0.000000D+00 E= 9.936050D-01
MO Center= 1.0D-01, 7.1D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.752524 6 C s 198 4.267213 8 C s
256 -4.040748 10 C s 97 3.776778 4 C s
253 -3.705798 10 C px 252 -3.676823 10 C s
310 3.292132 12 N s 343 -3.207651 13 O s
195 -3.184069 8 C px 259 -3.141730 10 C pz
Vector 162 Occ=0.000000D+00 E= 1.034958D+00
MO Center= 6.6D-03, 7.4D-01, -5.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.768013 4 C pz 68 3.294354 3 O s
99 -3.030811 4 C py 281 -3.028856 11 C s
43 2.928425 2 N s 41 -2.862416 2 N py
252 -2.739618 10 C s 10 2.718686 1 O s
314 2.474182 12 N s 42 2.453957 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.045279D+00
MO Center= -7.1D-03, -1.7D+00, 6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.469250 12 N s 343 -5.253929 13 O s
281 4.611633 11 C s 126 4.381755 5 C s
372 -2.955347 14 O s 254 -2.857181 10 C py
312 -2.581361 12 N py 198 2.525637 8 C s
342 2.526004 13 O pz 155 -2.496619 6 C s
Vector 164 Occ=0.000000D+00 E= 1.054143D+00
MO Center= 3.1D-01, 2.1D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.091814 5 C s 252 -4.627384 10 C s
155 -4.444805 6 C s 198 -4.032931 8 C s
227 3.393123 9 O s 195 -3.330510 8 C px
100 -3.257714 4 C pz 223 2.693335 9 O s
156 2.639144 6 C px 256 2.627772 10 C s
Vector 165 Occ=0.000000D+00 E= 1.060410D+00
MO Center= -6.1D-01, 3.9D-01, -7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.277492 6 C s 256 -6.532565 10 C s
281 6.309859 11 C s 257 -5.145801 10 C px
200 -4.758560 8 C py 198 3.846332 8 C s
252 -3.853717 10 C s 254 -3.519959 10 C py
101 -3.345056 4 C s 199 -3.157943 8 C px
Vector 166 Occ=0.000000D+00 E= 1.070892D+00
MO Center= -3.9D-01, 7.3D-01, -5.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.158705 10 C s 198 5.427369 8 C s
194 5.168504 8 C s 97 -4.513688 4 C s
159 -4.465479 6 C s 253 -4.356431 10 C px
283 4.341842 11 C py 130 -3.835690 5 C s
101 3.272287 4 C s 200 2.763984 8 C py
Vector 167 Occ=0.000000D+00 E= 1.076848D+00
MO Center= -2.2D-01, -1.1D-01, 1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.240059 4 C s 159 -11.519622 6 C s
281 -9.477721 11 C s 252 9.039247 10 C s
133 8.646025 5 C pz 131 8.316745 5 C px
161 -8.159293 6 C py 103 8.098308 4 C py
256 -7.674366 10 C s 314 6.647659 12 N s
Vector 168 Occ=0.000000D+00 E= 1.082211D+00
MO Center= -3.0D-01, 2.5D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.834712 2 N s 159 9.080534 6 C s
72 -8.428519 3 O s 101 -7.525174 4 C s
97 6.170165 4 C s 39 5.676416 2 N s
99 -5.184486 4 C py 314 4.703338 12 N s
343 -4.561904 13 O s 281 -4.343191 11 C s
Vector 169 Occ=0.000000D+00 E= 1.084668D+00
MO Center= 3.3D-01, 1.2D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.980776 2 N s 101 -6.889178 4 C s
281 -5.905360 11 C s 159 5.794108 6 C s
131 -4.492651 5 C px 99 -4.399305 4 C py
103 -4.140935 4 C py 194 4.118696 8 C s
72 -4.066988 3 O s 372 -3.777462 14 O s
Vector 170 Occ=0.000000D+00 E= 1.093171D+00
MO Center= 1.5D-01, 3.1D-01, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.188997 4 C s 281 -8.003371 11 C s
126 -7.017342 5 C s 159 -6.368108 6 C s
101 5.965633 4 C s 43 -4.726282 2 N s
99 -4.108043 4 C py 155 4.100886 6 C s
128 3.881976 5 C py 72 3.555633 3 O s
Vector 171 Occ=0.000000D+00 E= 1.099101D+00
MO Center= 4.7D-01, -3.9D-01, -9.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.338617 10 C s 257 5.436548 10 C px
97 5.229436 4 C s 199 5.025641 8 C px
161 4.800245 6 C py 259 4.588275 10 C pz
281 -4.394738 11 C s 198 -4.282662 8 C s
99 -3.476372 4 C py 200 3.289379 8 C py
Vector 172 Occ=0.000000D+00 E= 1.109892D+00
MO Center= 5.7D-01, -4.6D-01, 9.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.116189 8 C s 43 8.604555 2 N s
14 -7.030433 1 O s 200 6.053233 8 C py
372 5.231522 14 O s 101 -5.055566 4 C s
252 5.012600 10 C s 198 4.894851 8 C s
103 -4.653875 4 C py 130 -4.324260 5 C s
Vector 173 Occ=0.000000D+00 E= 1.118562D+00
MO Center= -8.5D-01, 1.3D+00, -1.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.094713 6 C s 101 -9.359207 4 C s
131 -5.433136 5 C px 252 4.974153 10 C s
104 -4.738575 4 C pz 281 4.504729 11 C s
126 -4.415740 5 C s 103 -3.601901 4 C py
133 -3.608321 5 C pz 314 -3.278382 12 N s
Vector 174 Occ=0.000000D+00 E= 1.121461D+00
MO Center= 9.2D-03, -1.9D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.544569 4 C s 159 10.854760 6 C s
194 -9.646634 8 C s 198 8.892761 8 C s
101 -6.488417 4 C s 252 6.347797 10 C s
126 -5.963349 5 C s 130 -5.165404 5 C s
256 -4.441030 10 C s 314 4.114411 12 N s
Vector 175 Occ=0.000000D+00 E= 1.133133D+00
MO Center= -2.2D-01, 3.1D-01, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.345594 12 N s 126 -5.615449 5 C s
43 -5.413034 2 N s 155 5.125709 6 C s
372 -4.931342 14 O s 101 4.606046 4 C s
159 -4.406266 6 C s 194 -4.260980 8 C s
343 -4.186454 13 O s 161 -4.155030 6 C py
Vector 176 Occ=0.000000D+00 E= 1.145645D+00
MO Center= 1.7D-01, -7.8D-02, 2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.957842 8 C s 14 -9.052219 1 O s
343 -7.680244 13 O s 194 7.399242 8 C s
281 7.196776 11 C s 256 -6.997085 10 C s
101 6.918964 4 C s 130 -6.154602 5 C s
97 -5.482582 4 C s 372 5.199871 14 O s
Vector 177 Occ=0.000000D+00 E= 1.151892D+00
MO Center= 1.3D-01, -7.9D-01, 6.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -8.954894 10 C s 126 8.425600 5 C s
72 5.600917 3 O s 194 5.034487 8 C s
128 -3.931012 5 C py 14 -3.744919 1 O s
101 -3.621911 4 C s 159 3.308134 6 C s
45 -3.070975 2 N py 254 -3.058412 10 C py
Vector 178 Occ=0.000000D+00 E= 1.158937D+00
MO Center= -3.4D-01, -3.6D-01, 2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.667132 8 C s 281 -9.801320 11 C s
130 -9.667223 5 C s 372 8.674212 14 O s
343 -8.080508 13 O s 14 7.883615 1 O s
126 6.397628 5 C s 161 5.913770 6 C py
315 5.512407 12 N px 43 -5.227962 2 N s
Vector 179 Occ=0.000000D+00 E= 1.164005D+00
MO Center= -3.1D-01, 5.5D-01, -3.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.692895 6 C s 126 -9.204911 5 C s
198 -8.841687 8 C s 43 -8.653417 2 N s
130 6.559235 5 C s 72 5.841746 3 O s
281 5.616524 11 C s 372 5.436803 14 O s
101 -5.291662 4 C s 97 5.145280 4 C s
Vector 180 Occ=0.000000D+00 E= 1.175026D+00
MO Center= -8.6D-02, -1.0D+00, 2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.706846 4 C s 159 -15.735852 6 C s
314 -12.473158 12 N s 198 11.598038 8 C s
252 -7.357792 10 C s 343 6.827191 13 O s
43 -6.631328 2 N s 133 5.922716 5 C pz
130 -5.760537 5 C s 131 5.250955 5 C px
Vector 181 Occ=0.000000D+00 E= 1.178687D+00
MO Center= -1.9D-01, 1.2D+00, -2.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.407078 2 N s 159 10.015403 6 C s
72 -9.384949 3 O s 97 7.792505 4 C s
101 -7.561256 4 C s 130 -7.427897 5 C s
126 -7.328136 5 C s 194 -7.181818 8 C s
103 -7.122479 4 C py 45 6.520738 2 N py
Vector 182 Occ=0.000000D+00 E= 1.189795D+00
MO Center= 4.9D-01, -8.4D-01, 4.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -8.226432 10 C s 159 8.060799 6 C s
257 -7.591062 10 C px 126 -5.479717 5 C s
198 5.112682 8 C s 201 -5.016652 8 C pz
200 -4.864635 8 C py 14 -4.506314 1 O s
281 -3.886238 11 C s 45 -3.570242 2 N py
Vector 183 Occ=0.000000D+00 E= 1.203529D+00
MO Center= 1.1D+00, -5.4D-01, 6.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.909149 6 C s 256 -12.968518 10 C s
200 -9.387964 8 C py 257 -8.347054 10 C px
201 -5.727988 8 C pz 101 -5.675166 4 C s
155 -5.539712 6 C s 72 -5.361401 3 O s
199 -5.078136 8 C px 161 -4.733877 6 C py
Vector 184 Occ=0.000000D+00 E= 1.207618D+00
MO Center= 2.3D-01, -5.0D-01, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 13.423230 10 C s 314 -13.267395 12 N s
252 -11.701977 10 C s 200 9.843791 8 C py
194 8.917408 8 C s 257 8.610534 10 C px
161 7.593298 6 C py 259 7.417110 10 C pz
101 -7.032327 4 C s 155 -6.891255 6 C s
Vector 185 Occ=0.000000D+00 E= 1.209946D+00
MO Center= 3.3D-01, -7.4D-02, 4.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.780809 8 C s 281 9.750584 11 C s
126 -7.340120 5 C s 99 6.810177 4 C py
198 -6.511051 8 C s 97 -6.243223 4 C s
223 -6.271610 9 O s 368 5.256400 14 O s
256 5.019176 10 C s 283 4.937840 11 C py
Vector 186 Occ=0.000000D+00 E= 1.216352D+00
MO Center= 1.1D-01, 6.9D-01, -3.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -10.140937 8 C s 97 9.749253 4 C s
155 8.792505 6 C s 159 -6.909180 6 C s
256 6.488424 10 C s 257 5.520761 10 C px
200 5.261020 8 C py 14 4.603959 1 O s
161 4.560668 6 C py 43 -4.122046 2 N s
Vector 187 Occ=0.000000D+00 E= 1.230155D+00
MO Center= 2.7D-02, 8.3D-01, 1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.332400 8 C s 97 8.105020 4 C s
159 7.999000 6 C s 281 -6.568163 11 C s
256 -6.355115 10 C s 126 5.851973 5 C s
283 -4.502117 11 C py 130 -4.385040 5 C s
257 -4.279066 10 C px 194 -4.074508 8 C s
Vector 188 Occ=0.000000D+00 E= 1.236919D+00
MO Center= 2.0D-01, -1.4D-01, 3.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.645971 1 O s 198 -7.277059 8 C s
45 6.703453 2 N py 72 -6.289627 3 O s
195 5.032372 8 C px 223 -4.893121 9 O s
256 4.426331 10 C s 155 4.341740 6 C s
314 -4.256587 12 N s 43 -4.105485 2 N s
Vector 189 Occ=0.000000D+00 E= 1.248051D+00
MO Center= -1.9D-01, -3.7D-02, -1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.158666 8 C s 159 -13.120773 6 C s
72 10.486812 3 O s 283 10.531883 11 C py
252 9.813397 10 C s 314 -9.581178 12 N s
130 -9.304120 5 C s 194 -9.303647 8 C s
161 8.839972 6 C py 14 -8.270380 1 O s
Vector 190 Occ=0.000000D+00 E= 1.260831D+00
MO Center= 1.1D-01, 5.7D-01, 2.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.537950 5 C s 155 -16.494632 6 C s
281 14.325146 11 C s 43 -13.621013 2 N s
252 -8.223804 10 C s 128 -6.005941 5 C py
198 5.689100 8 C s 14 5.365509 1 O s
72 5.108330 3 O s 103 4.609671 4 C py
Vector 191 Occ=0.000000D+00 E= 1.272467D+00
MO Center= 2.3D-02, 2.9D-01, 1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -8.203240 13 O s 126 7.569728 5 C s
194 7.121324 8 C s 155 -6.528065 6 C s
198 6.390903 8 C s 372 6.364772 14 O s
43 4.935605 2 N s 317 4.907160 12 N pz
14 -4.824854 1 O s 252 -4.823402 10 C s
Vector 192 Occ=0.000000D+00 E= 1.282935D+00
MO Center= -7.7D-01, -7.7D-01, -5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.272777 14 O s 343 -12.591538 13 O s
317 10.274283 12 N pz 10 -9.665327 1 O s
315 9.586707 12 N px 159 9.302546 6 C s
14 8.640615 1 O s 368 -8.375492 14 O s
259 -8.015981 10 C pz 256 -7.830437 10 C s
Vector 193 Occ=0.000000D+00 E= 1.293809D+00
MO Center= -3.3D-02, 1.4D+00, -2.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 16.721040 10 C s 72 -12.831872 3 O s
68 9.114095 3 O s 45 8.527189 2 N py
103 -7.049702 4 C py 343 7.017043 13 O s
97 6.809200 4 C s 14 6.534109 1 O s
101 -6.255119 4 C s 281 -5.914466 11 C s
Vector 194 Occ=0.000000D+00 E= 1.297474D+00
MO Center= -1.4D-01, -8.6D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.194912 12 N s 343 -8.680474 13 O s
43 8.408889 2 N s 256 -7.176868 10 C s
159 7.021332 6 C s 252 -6.579759 10 C s
339 6.264237 13 O s 259 -5.342545 10 C pz
310 -5.257391 12 N s 281 4.851837 11 C s
Vector 195 Occ=0.000000D+00 E= 1.312689D+00
MO Center= 1.5D-01, -9.4D-02, 4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 19.632408 11 C s 97 -15.576215 4 C s
252 -15.248207 10 C s 155 -12.459284 6 C s
72 -10.591391 3 O s 195 -10.084964 8 C px
126 9.495078 5 C s 223 8.705034 9 O s
314 8.272786 12 N s 343 -7.934680 13 O s
Vector 196 Occ=0.000000D+00 E= 1.324153D+00
MO Center= 1.2D-01, 5.7D-01, 2.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.294717 6 C s 155 -9.829498 6 C s
101 -8.621503 4 C s 314 8.008023 12 N s
43 7.957169 2 N s 97 -6.919753 4 C s
72 -6.797252 3 O s 194 6.160455 8 C s
281 -5.655602 11 C s 195 -5.053996 8 C px
Vector 197 Occ=0.000000D+00 E= 1.333885D+00
MO Center= -1.0D-01, -5.0D-01, 1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.091244 8 C s 126 14.261859 5 C s
97 -12.444095 4 C s 130 -12.013465 5 C s
252 10.727546 10 C s 372 10.014622 14 O s
43 9.772900 2 N s 159 8.342845 6 C s
256 -8.351205 10 C s 343 -7.823036 13 O s
Vector 198 Occ=0.000000D+00 E= 1.339659D+00
MO Center= 4.1D-01, 5.3D-01, 4.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.221630 11 C s 194 -7.507879 8 C s
126 -6.902019 5 C s 198 5.832235 8 C s
372 5.196854 14 O s 223 5.097803 9 O s
43 4.661465 2 N s 130 -4.368605 5 C s
196 3.741469 8 C py 317 3.409481 12 N pz
Vector 199 Occ=0.000000D+00 E= 1.342610D+00
MO Center= 1.4D-01, 3.5D-01, 1.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 12.936689 13 O s 256 11.706160 10 C s
72 -9.938281 3 O s 257 9.668708 10 C px
101 -9.582752 4 C s 103 -9.429851 4 C py
372 -9.373981 14 O s 259 9.227791 10 C pz
161 8.508038 6 C py 315 -8.534677 12 N px
Vector 200 Occ=0.000000D+00 E= 1.367475D+00
MO Center= 1.1D-02, 1.9D-01, 1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -21.263190 11 C s 97 20.621399 4 C s
99 -9.387679 4 C py 314 9.291401 12 N s
283 -7.650811 11 C py 343 -6.524959 13 O s
198 5.485123 8 C s 155 -5.414027 6 C s
339 5.285672 13 O s 252 5.213365 10 C s
Vector 201 Occ=0.000000D+00 E= 1.377324D+00
MO Center= 1.4D-01, 4.1D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.443374 6 C s 97 -8.836981 4 C s
159 -7.137422 6 C s 101 7.079472 4 C s
100 -5.984440 4 C pz 127 -5.604957 5 C px
129 -4.538663 5 C pz 98 -4.263881 4 C px
314 -4.124852 12 N s 99 -4.098033 4 C py
Vector 202 Occ=0.000000D+00 E= 1.383153D+00
MO Center= 5.2D-01, -3.9D-01, 3.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.681691 6 C s 97 12.461852 4 C s
126 -10.708109 5 C s 196 -6.915598 8 C py
43 -5.324734 2 N s 72 4.916702 3 O s
128 4.327006 5 C py 157 -4.014074 6 C py
158 -3.528805 6 C pz 259 -3.466985 10 C pz
Vector 203 Occ=0.000000D+00 E= 1.404246D+00
MO Center= 1.4D-01, 5.1D-01, 1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.730708 4 C s 159 9.735962 6 C s
281 -9.589580 11 C s 253 -6.351252 10 C px
314 6.203730 12 N s 283 6.122191 11 C py
157 -5.987622 6 C py 43 -5.505550 2 N s
196 -5.514909 8 C py 256 -5.517737 10 C s
Vector 204 Occ=0.000000D+00 E= 1.421237D+00
MO Center= 6.3D-01, 2.5D-01, 4.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.550804 6 C s 194 -11.605991 8 C s
281 8.395165 11 C s 196 -8.061852 8 C py
43 6.579342 2 N s 126 -6.582098 5 C s
198 6.207408 8 C s 223 -5.603235 9 O s
256 -5.223902 10 C s 157 -5.038149 6 C py
Vector 205 Occ=0.000000D+00 E= 1.449165D+00
MO Center= 3.3D-01, 7.0D-03, 3.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 24.488743 10 C s 281 -18.961267 11 C s
194 -13.189734 8 C s 97 11.087365 4 C s
126 -8.246358 5 C s 159 6.760651 6 C s
155 5.730742 6 C s 310 -4.548184 12 N s
132 4.266252 5 C py 248 -4.019063 10 C s
Vector 206 Occ=0.000000D+00 E= 1.463795D+00
MO Center= 1.8D-01, 5.3D-01, 1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.024382 4 C s 155 11.843861 6 C s
281 -9.183568 11 C s 159 -6.971957 6 C s
126 -6.722987 5 C s 252 5.937531 10 C s
101 5.878362 4 C s 314 -5.717622 12 N s
194 -4.528198 8 C s 310 4.392499 12 N s
Vector 207 Occ=0.000000D+00 E= 1.475336D+00
MO Center= -4.3D-01, 5.4D-01, -5.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.055245 6 C s 101 -8.149280 4 C s
97 7.495512 4 C s 39 -5.595695 2 N s
314 -5.370038 12 N s 103 -5.003721 4 C py
343 4.938998 13 O s 281 -4.433894 11 C s
155 -4.344000 6 C s 194 -4.136502 8 C s
Vector 208 Occ=0.000000D+00 E= 1.491989D+00
MO Center= 1.3D-01, 6.8D-01, 1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -17.947164 11 C s 97 16.846047 4 C s
252 14.171595 10 C s 155 13.924795 6 C s
126 -12.574332 5 C s 194 -10.910297 8 C s
43 -7.112866 2 N s 99 -6.266424 4 C py
195 5.660453 8 C px 223 -5.473813 9 O s
Vector 209 Occ=0.000000D+00 E= 1.498538D+00
MO Center= 6.4D-03, 6.9D-01, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 6.315676 11 C py 99 5.633802 4 C py
126 -5.339413 5 C s 252 5.186514 10 C s
97 -5.139995 4 C s 161 4.257519 6 C py
253 -4.208216 10 C px 155 3.989179 6 C s
310 -3.963933 12 N s 132 -3.876271 5 C py
Vector 210 Occ=0.000000D+00 E= 1.511515D+00
MO Center= -5.5D-01, 5.4D-01, -6.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 14.781127 11 C s 97 -6.982277 4 C s
252 -6.994756 10 C s 99 3.443357 4 C py
43 2.894820 2 N s 198 2.805608 8 C s
39 2.730225 2 N s 100 2.712970 4 C pz
130 -2.578208 5 C s 254 -2.560397 10 C py
Vector 211 Occ=0.000000D+00 E= 1.527176D+00
MO Center= 2.4D-03, -8.8D-02, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.512748 5 C s 155 -7.731310 6 C s
97 -6.900181 4 C s 223 6.182254 9 O s
198 6.053999 8 C s 130 -4.101681 5 C s
195 -4.004900 8 C px 43 3.537978 2 N s
132 3.446169 5 C py 103 -3.226123 4 C py
Vector 212 Occ=0.000000D+00 E= 1.546943D+00
MO Center= -2.9D-01, -8.5D-01, 2.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.431465 4 C s 283 -9.061142 11 C py
159 -8.752717 6 C s 155 7.057612 6 C s
99 -6.344087 4 C py 198 -5.802908 8 C s
39 -5.313266 2 N s 100 -5.041844 4 C pz
253 4.861007 10 C px 194 -4.823393 8 C s
Vector 213 Occ=0.000000D+00 E= 1.579251D+00
MO Center= 4.9D-01, 7.2D-01, 6.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.422088 5 C s 198 6.313014 8 C s
314 -3.939183 12 N s 101 3.457185 4 C s
281 3.216476 11 C s 194 2.948719 8 C s
257 -2.938482 10 C px 132 2.874981 5 C py
390 -2.793331 15 H s 160 2.712884 6 C px
Vector 214 Occ=0.000000D+00 E= 1.597798D+00
MO Center= 4.9D-01, -1.4D-01, 4.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.557125 6 C s 194 -10.723377 8 C s
126 -9.507873 5 C s 196 -4.608151 8 C py
39 4.232023 2 N s 157 -4.044882 6 C py
254 3.961114 10 C py 281 -3.217022 11 C s
314 2.895759 12 N s 100 2.809426 4 C pz
Vector 215 Occ=0.000000D+00 E= 1.620992D+00
MO Center= 1.3D-01, 8.1D-01, 4.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.649332 6 C s 281 -6.366439 11 C s
252 5.968479 10 C s 256 -3.896072 10 C s
101 -3.786497 4 C s 254 3.682465 10 C py
194 -3.612581 8 C s 310 3.374376 12 N s
223 -3.342430 9 O s 195 3.184253 8 C px
Vector 216 Occ=0.000000D+00 E= 1.668750D+00
MO Center= -5.3D-01, 7.2D-01, -6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.312410 2 N s 198 -3.423301 8 C s
194 3.034526 8 C s 159 2.793302 6 C s
130 2.539656 5 C s 41 -2.475528 2 N py
254 -2.448304 10 C py 100 2.215262 4 C pz
103 -2.132715 4 C py 252 -2.099185 10 C s
Vector 217 Occ=0.000000D+00 E= 1.678813D+00
MO Center= 1.1D+00, -4.3D-01, 7.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.457569 6 C s 200 -4.038792 8 C py
256 -3.821265 10 C s 281 -3.418170 11 C s
257 -3.352824 10 C px 253 3.171825 10 C px
314 -3.011668 12 N s 39 2.828228 2 N s
198 -2.715039 8 C s 170 -2.692944 6 C dxy
Vector 218 Occ=0.000000D+00 E= 1.697490D+00
MO Center= 3.3D-01, -7.0D-01, 2.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.640872 11 C s 310 -9.926068 12 N s
155 -8.847832 6 C s 126 8.690767 5 C s
39 -7.720306 2 N s 254 -7.456806 10 C py
194 7.362941 8 C s 312 -5.353044 12 N py
252 -3.993713 10 C s 100 -3.714917 4 C pz
Vector 219 Occ=0.000000D+00 E= 1.702228D+00
MO Center= 1.3D-01, 3.9D-01, -6.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -4.494018 11 C s 39 4.286306 2 N s
42 3.851558 2 N pz 155 3.634953 6 C s
99 -3.524054 4 C py 159 2.873100 6 C s
103 -2.693592 4 C py 101 -2.659496 4 C s
131 -2.357726 5 C px 161 2.258482 6 C py
Vector 220 Occ=0.000000D+00 E= 1.728954D+00
MO Center= -1.3D-01, -8.3D-01, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.302791 11 C py 99 6.087441 4 C py
97 -5.310890 4 C s 281 4.401411 11 C s
196 -3.912991 8 C py 198 -3.559426 8 C s
253 -3.396696 10 C px 310 -3.304389 12 N s
223 -2.970451 9 O s 252 2.665090 10 C s
Vector 221 Occ=0.000000D+00 E= 1.756023D+00
MO Center= 2.9D-01, -2.9D-01, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.391863 6 C s 101 -4.216889 4 C s
41 -3.423814 2 N py 100 3.285017 4 C pz
103 -3.205077 4 C py 310 3.183433 12 N s
194 -3.127641 8 C s 126 -2.580906 5 C s
252 2.539989 10 C s 131 -2.089232 5 C px
Vector 222 Occ=0.000000D+00 E= 1.791246D+00
MO Center= 1.2D-01, -1.4D+00, 5.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -3.839449 14 O s 310 3.759645 12 N s
311 -3.683006 12 N px 313 -3.633088 12 N pz
339 3.224746 13 O s 252 3.054109 10 C s
39 2.778447 2 N s 281 -2.727390 11 C s
43 -2.578447 2 N s 314 -2.518400 12 N s
Vector 223 Occ=0.000000D+00 E= 1.806422D+00
MO Center= -5.7D-01, 9.5D-01, -5.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.252587 2 N pz 10 4.139896 1 O s
99 -3.947224 4 C py 281 -3.947577 11 C s
126 -3.640545 5 C s 155 3.398800 6 C s
41 3.025199 2 N py 68 -2.882436 3 O s
43 2.840346 2 N s 252 2.407052 10 C s
Vector 224 Occ=0.000000D+00 E= 1.821207D+00
MO Center= -5.6D-01, 4.5D-01, -7.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.171575 2 N py 68 -3.941086 3 O s
252 3.889094 10 C s 43 -3.322597 2 N s
42 2.720621 2 N pz 10 2.587571 1 O s
101 2.331096 4 C s 14 2.088466 1 O s
100 -1.929162 4 C pz 159 -1.866240 6 C s
Vector 225 Occ=0.000000D+00 E= 1.839051D+00
MO Center= -2.2D-01, 1.0D+00, -2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.328032 12 N s 256 -5.728161 10 C s
126 -5.175326 5 C s 310 -4.983704 12 N s
97 -4.482668 4 C s 155 3.841140 6 C s
39 3.791435 2 N s 198 3.179656 8 C s
142 -2.899909 5 C dxz 257 -2.788843 10 C px
Vector 226 Occ=0.000000D+00 E= 1.846904D+00
MO Center= -2.4D-01, -3.4D-01, -8.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.039845 2 N s 43 -6.999650 2 N s
310 6.789779 12 N s 314 -6.609013 12 N s
159 -6.342159 6 C s 256 5.882359 10 C s
101 3.829856 4 C s 283 3.698016 11 C py
198 -3.344278 8 C s 97 -3.283378 4 C s
Vector 227 Occ=0.000000D+00 E= 1.877083D+00
MO Center= 1.1D-01, 1.7D-01, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.637717 2 N s 310 -4.696580 12 N s
155 -3.454687 6 C s 159 -3.320106 6 C s
43 -3.251672 2 N s 172 -2.829905 6 C dyy
194 -2.798760 8 C s 339 2.774536 13 O s
101 2.720045 4 C s 142 2.588616 5 C dxz
Vector 228 Occ=0.000000D+00 E= 1.885448D+00
MO Center= -5.6D-01, 9.7D-02, -3.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.539776 12 N s 99 -6.418687 4 C py
283 -6.255780 11 C py 97 6.017571 4 C s
281 -5.395753 11 C s 314 -4.846649 12 N s
155 4.339720 6 C s 159 -4.243672 6 C s
256 3.916496 10 C s 39 2.567456 2 N s
Vector 229 Occ=0.000000D+00 E= 1.898487D+00
MO Center= 9.8D-02, -4.8D-01, 6.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -5.467570 11 C py 97 4.975638 4 C s
310 -4.197701 12 N s 252 -3.748816 10 C s
198 3.388829 8 C s 99 -3.104718 4 C py
39 -2.919552 2 N s 130 -2.712259 5 C s
253 2.268153 10 C px 115 -2.227031 4 C dyz
Vector 230 Occ=0.000000D+00 E= 1.911330D+00
MO Center= 1.3D-01, 5.9D-02, -3.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.096420 2 N s 310 -5.905161 12 N s
256 -5.002977 10 C s 314 4.834630 12 N s
257 -3.572300 10 C px 161 -3.525990 6 C py
200 -3.165330 8 C py 43 -3.015653 2 N s
223 2.694608 9 O s 287 2.641152 11 C py
Vector 231 Occ=0.000000D+00 E= 1.939585D+00
MO Center= -1.8D-01, 7.9D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.811084 2 N s 97 -4.850680 4 C s
314 -4.824604 12 N s 115 -3.585823 4 C dyz
252 3.506389 10 C s 310 3.244687 12 N s
389 3.224985 15 H s 144 -2.986506 5 C dyz
112 -2.948660 4 C dxy 256 2.909153 10 C s
Vector 232 Occ=0.000000D+00 E= 1.958007D+00
MO Center= -4.7D-02, 1.1D-01, 2.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.845175 4 C s 283 -7.689275 11 C py
99 -5.737559 4 C py 281 -4.294776 11 C s
253 3.958668 10 C px 143 3.282743 5 C dyy
43 -3.200963 2 N s 155 3.026145 6 C s
389 -2.857444 15 H s 122 2.676236 5 C s
Vector 233 Occ=0.000000D+00 E= 2.076005D+00
MO Center= 5.0D-01, -1.3D+00, 6.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.559756 12 N s 198 -3.702976 8 C s
298 3.396142 11 C dyy 194 -2.776877 8 C s
253 2.658002 10 C px 130 2.506233 5 C s
248 -2.449292 10 C s 266 -2.383190 10 C dxx
223 -2.309803 9 O s 211 2.290728 8 C dyy
Vector 234 Occ=0.000000D+00 E= 2.089599D+00
MO Center= 6.0D-01, 6.3D-02, 1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.695049 2 N s 122 3.705018 5 C s
298 3.638629 11 C dyy 143 3.350000 5 C dyy
151 -3.119627 6 C s 93 -3.016704 4 C s
169 -2.937050 6 C dxx 389 -2.661002 15 H s
176 2.492256 7 H s 212 2.415253 8 C dyz
Vector 235 Occ=0.000000D+00 E= 2.099730D+00
MO Center= -6.3D-01, 1.4D+00, -9.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -6.495650 10 C s 281 6.427108 11 C s
126 6.105740 5 C s 97 -4.954843 4 C s
194 4.471892 8 C s 155 -3.924861 6 C s
310 -3.537100 12 N s 198 3.004428 8 C s
176 -2.980834 7 H s 254 -2.972039 10 C py
Vector 236 Occ=0.000000D+00 E= 2.123373D+00
MO Center= -1.4D-03, -1.5D+00, 3.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.715353 10 C s 281 -4.076701 11 C s
254 3.091747 10 C py 194 -3.052913 8 C s
126 -2.434781 5 C s 97 2.279632 4 C s
155 2.231650 6 C s 314 1.928190 12 N s
39 1.888283 2 N s 198 1.875629 8 C s
Vector 237 Occ=0.000000D+00 E= 2.216173D+00
MO Center= -3.6D-01, -1.7D-01, -1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 8.038898 10 C s 198 -7.137972 8 C s
257 5.133491 10 C px 143 4.748764 5 C dyy
389 -4.682086 15 H s 310 4.492307 12 N s
259 4.112236 10 C pz 130 3.498771 5 C s
287 -3.390703 11 C py 200 3.359232 8 C py
Vector 238 Occ=0.000000D+00 E= 2.243591D+00
MO Center= -9.3D-02, 2.2D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 6.400805 7 H s 143 6.190296 5 C dyy
389 -5.473479 15 H s 171 -5.246523 6 C dxz
281 4.800750 11 C s 151 -4.745340 6 C s
122 4.473482 5 C s 169 -4.287738 6 C dxx
310 -4.128052 12 N s 174 -3.383373 6 C dzz
Vector 239 Occ=0.000000D+00 E= 2.287164D+00
MO Center= -4.0D-01, 2.0D-01, -3.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.882890 7 H s 389 -3.616398 15 H s
314 -3.516918 12 N s 155 3.489652 6 C s
143 3.468996 5 C dyy 171 -3.227270 6 C dxz
126 -3.017317 5 C s 169 -2.644351 6 C dxx
151 -2.460721 6 C s 194 -2.316592 8 C s
Vector 240 Occ=0.000000D+00 E= 2.314432D+00
MO Center= -4.5D-01, -1.5D-01, -2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.912087 2 N s 143 -2.341340 5 C dyy
114 2.214168 4 C dyy 122 -2.185486 5 C s
93 2.150735 4 C s 298 -2.149674 11 C dyy
296 2.064090 11 C dxy 248 2.044374 10 C s
151 2.024522 6 C s 389 1.955788 15 H s
Vector 241 Occ=0.000000D+00 E= 2.382381D+00
MO Center= 1.6D-01, -8.2D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 3.704492 11 C dyy 310 -3.722826 12 N s
195 -3.333720 8 C px 283 3.238696 11 C py
159 3.201998 6 C s 99 2.999254 4 C py
266 -3.006671 10 C dxx 97 -2.937427 4 C s
281 2.867082 11 C s 93 -2.436718 4 C s
Vector 242 Occ=0.000000D+00 E= 2.426491D+00
MO Center= 2.5D-01, -1.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.807803 6 C s 176 6.043944 7 H s
389 -5.387879 15 H s 170 -5.043293 6 C dxy
298 -4.961424 11 C dyy 126 -4.743188 5 C s
171 -4.686610 6 C dxz 209 -4.614893 8 C dxy
39 4.476271 2 N s 143 4.416790 5 C dyy
Vector 243 Occ=0.000000D+00 E= 2.495638D+00
MO Center= -3.0D-01, -1.2D+00, 1.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 5.860121 12 N s 314 -5.683734 12 N s
368 -5.035932 14 O s 339 -4.840472 13 O s
68 -3.853059 3 O s 223 -3.604157 9 O s
39 2.760823 2 N s 194 2.453362 8 C s
252 2.423811 10 C s 312 -2.255558 12 N py
Vector 244 Occ=0.000000D+00 E= 2.509740D+00
MO Center= -4.9D-01, 1.2D+00, -8.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.109969 2 N s 68 -6.428802 3 O s
310 -4.713823 12 N s 10 -4.553119 1 O s
97 -3.753874 4 C s 281 3.701874 11 C s
101 -3.646468 4 C s 159 3.492110 6 C s
70 3.402013 3 O py 339 3.179221 13 O s
Vector 245 Occ=0.000000D+00 E= 2.520235D+00
MO Center= -5.9D-02, 9.8D-01, -3.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.274589 7 H s 39 3.132173 2 N s
143 2.766842 5 C dyy 126 2.747866 5 C s
252 -2.737855 10 C s 389 -2.703902 15 H s
10 -2.616852 1 O s 113 -2.569915 4 C dxz
170 -2.517152 6 C dxy 171 -2.477483 6 C dxz
Vector 246 Occ=0.000000D+00 E= 2.537070D+00
MO Center= 7.0D-01, -9.4D-01, 4.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.313143 6 C s 256 -5.267227 10 C s
368 -5.287279 14 O s 223 4.973214 9 O s
155 -4.598912 6 C s 209 4.159966 8 C dxy
257 -3.612118 10 C px 200 -3.301591 8 C py
170 3.141404 6 C dxy 389 3.040580 15 H s
Vector 247 Occ=0.000000D+00 E= 2.559968D+00
MO Center= 1.4D-01, -1.2D+00, 2.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.215389 13 O s 223 -5.995856 9 O s
10 5.328924 1 O s 281 -5.111775 11 C s
313 -4.795812 12 N pz 97 4.201506 4 C s
155 4.114806 6 C s 195 4.124525 8 C px
368 -4.086435 14 O s 99 -3.819709 4 C py
Vector 248 Occ=0.000000D+00 E= 2.571945D+00
MO Center= -7.1D-01, 9.0D-01, -1.1D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.311695 1 O s 159 6.653527 6 C s
68 -5.946291 3 O s 41 5.761296 2 N py
101 -4.588741 4 C s 42 4.326758 2 N pz
339 -3.889183 13 O s 13 3.567766 1 O pz
99 -3.523698 4 C py 72 -3.239163 3 O s
Vector 249 Occ=0.000000D+00 E= 2.597826D+00
MO Center= 7.0D-01, -1.3D+00, 5.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.457703 9 O s 159 -6.760060 6 C s
256 3.870161 10 C s 368 -3.760053 14 O s
194 -3.518510 8 C s 101 3.494152 4 C s
190 -3.361042 8 C s 200 3.169253 8 C py
252 -3.131893 10 C s 225 2.884785 9 O py
Vector 250 Occ=0.000000D+00 E= 2.681875D+00
MO Center= -1.7D-01, -1.7D+00, 4.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.510505 12 N s 97 3.328223 4 C s
281 -3.194678 11 C s 343 -3.028502 13 O s
372 -2.742209 14 O s 43 -2.536051 2 N s
256 -2.467917 10 C s 326 2.460934 12 N dxz
368 2.309587 14 O s 99 -2.036850 4 C py
Vector 251 Occ=0.000000D+00 E= 2.689550D+00
MO Center= -7.8D-01, 1.9D+00, -1.2D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.851284 2 N s 57 3.456568 2 N dyz
314 3.406776 12 N s 14 -3.153006 1 O s
72 -2.631826 3 O s 68 2.028223 3 O s
115 -1.868785 4 C dyz 54 1.832420 2 N dxy
343 -1.837575 13 O s 256 -1.812124 10 C s
Vector 252 Occ=0.000000D+00 E= 2.747680D+00
MO Center= 5.9D-01, 3.2D-01, 7.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.814887 8 C s 130 -3.821814 5 C s
252 3.215455 10 C s 283 3.194072 11 C py
97 -2.842534 4 C s 39 2.350884 2 N s
310 -2.342316 12 N s 99 2.009094 4 C py
372 1.891082 14 O s 314 -1.736484 12 N s
Vector 253 Occ=0.000000D+00 E= 2.824453D+00
MO Center= 6.8D-01, 6.0D-01, 6.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.105076 2 N s 97 -2.619638 4 C s
223 2.138027 9 O s 159 -2.031105 6 C s
310 -1.897639 12 N s 283 1.866058 11 C py
314 -1.759365 12 N s 389 -1.708148 15 H s
198 1.589560 8 C s 101 1.564355 4 C s
Vector 254 Occ=0.000000D+00 E= 2.862728D+00
MO Center= 8.0D-01, 1.3D+00, 9.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.378113 7 H s 223 -3.977592 9 O s
155 3.797119 6 C s 97 -3.456351 4 C s
389 2.977421 15 H s 195 2.938921 8 C px
283 2.863263 11 C py 99 2.420786 4 C py
196 -2.337803 8 C py 159 2.313629 6 C s
Vector 255 Occ=0.000000D+00 E= 2.911991D+00
MO Center= 6.6D-01, 4.7D-01, 6.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.207198 5 C s 155 -5.593167 6 C s
128 -3.654917 5 C py 156 2.567671 6 C px
389 2.295941 15 H s 97 -2.206148 4 C s
252 -2.038380 10 C s 198 -1.940993 8 C s
158 1.880536 6 C pz 130 1.836168 5 C s
Vector 256 Occ=0.000000D+00 E= 2.934411D+00
MO Center= -6.4D-02, 1.6D-01, 3.9D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.957935 6 C s 281 -4.952243 11 C s
126 -3.334464 5 C s 99 -2.418804 4 C py
176 2.400580 7 H s 389 -2.311315 15 H s
143 2.201588 5 C dyy 161 2.122033 6 C py
151 -2.109123 6 C s 223 -2.065497 9 O s
Vector 257 Occ=0.000000D+00 E= 2.947746D+00
MO Center= 4.7D-01, 2.4D-01, 4.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.099963 6 C s 314 3.010126 12 N s
126 -2.603008 5 C s 156 -1.747331 6 C px
158 -1.590925 6 C pz 223 -1.594346 9 O s
176 1.561500 7 H s 159 -1.495279 6 C s
101 1.467776 4 C s 195 1.385333 8 C px
Vector 258 Occ=0.000000D+00 E= 2.976653D+00
MO Center= 6.0D-01, 3.4D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.058131 6 C s 256 4.624110 10 C s
159 -4.438243 6 C s 126 -3.678898 5 C s
200 2.602698 8 C py 252 2.428588 10 C s
287 -2.416587 11 C py 194 -2.393687 8 C s
389 -2.381302 15 H s 161 2.293084 6 C py
Vector 259 Occ=0.000000D+00 E= 3.049091D+00
MO Center= -3.0D-02, 1.6D-01, 2.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.635066 5 C s 155 -1.853862 6 C s
314 1.848301 12 N s 252 -1.615970 10 C s
343 -1.575153 13 O s 122 -1.496885 5 C s
41 1.342476 2 N py 97 -1.317942 4 C s
389 1.295760 15 H s 339 1.207515 13 O s
Vector 260 Occ=0.000000D+00 E= 3.079930D+00
MO Center= 4.4D-01, 5.2D-01, 4.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.881130 5 C s 155 -4.306099 6 C s
198 3.296326 8 C s 43 3.224635 2 N s
314 3.162768 12 N s 128 -2.476431 5 C py
10 2.384472 1 O s 97 -2.363340 4 C s
310 -2.061603 12 N s 122 -1.973115 5 C s
Vector 261 Occ=0.000000D+00 E= 3.099030D+00
MO Center= 3.9D-01, 5.1D-01, 3.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.515046 10 C s 159 3.448097 6 C s
155 2.891716 6 C s 39 2.278038 2 N s
281 -2.179149 11 C s 101 -2.047256 4 C s
14 -1.781471 1 O s 10 1.616882 1 O s
368 1.546342 14 O s 200 -1.522481 8 C py
Vector 262 Occ=0.000000D+00 E= 3.133138D+00
MO Center= -1.3D-01, 2.1D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.450534 6 C s 101 3.293439 4 C s
43 -2.977180 2 N s 14 2.839534 1 O s
97 -2.798533 4 C s 372 2.472648 14 O s
10 -1.942617 1 O s 267 1.878961 10 C dxy
155 1.839096 6 C s 277 1.711382 11 C s
Vector 263 Occ=0.000000D+00 E= 3.149386D+00
MO Center= 5.7D-01, -1.5D-01, 3.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.088440 9 O s 198 6.291442 8 C s
155 -6.174015 6 C s 126 4.684411 5 C s
372 3.960442 14 O s 130 -3.757455 5 C s
101 2.896075 4 C s 194 2.847227 8 C s
159 -2.781109 6 C s 195 -2.785599 8 C px
Vector 264 Occ=0.000000D+00 E= 3.163150D+00
MO Center= 5.1D-01, -8.9D-01, 6.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.661933 12 N s 343 -6.170815 13 O s
339 5.792545 13 O s 223 4.757290 9 O s
198 3.927349 8 C s 126 3.405944 5 C s
256 -2.804911 10 C s 281 2.814681 11 C s
101 2.534849 4 C s 155 -2.450380 6 C s
Vector 265 Occ=0.000000D+00 E= 3.180561D+00
MO Center= -7.2D-02, 4.6D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.872878 6 C s 314 -3.653896 12 N s
126 -3.202296 5 C s 194 -2.723987 8 C s
283 -2.631115 11 C py 72 2.327610 3 O s
368 -2.278626 14 O s 372 2.152279 14 O s
99 -1.854930 4 C py 128 1.860123 5 C py
Vector 266 Occ=0.000000D+00 E= 3.209218D+00
MO Center= -2.1D-01, 9.8D-02, -3.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.991809 2 N s 72 -7.414127 3 O s
101 -6.615504 4 C s 314 -5.574175 12 N s
103 -5.318661 4 C py 368 -5.291333 14 O s
68 5.129805 3 O s 372 5.057688 14 O s
10 4.747557 1 O s 223 4.700019 9 O s
Vector 267 Occ=0.000000D+00 E= 3.232702D+00
MO Center= -4.6D-01, 9.5D-01, -9.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.375976 1 O s 10 -8.851900 1 O s
43 -6.762192 2 N s 72 -5.926835 3 O s
45 5.615936 2 N py 198 -4.811162 8 C s
46 4.149135 2 N pz 314 -3.679056 12 N s
343 3.312373 13 O s 285 2.902112 11 C s
Vector 268 Occ=0.000000D+00 E= 3.238450D+00
MO Center= 2.0D-01, 1.3D+00, -4.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.995023 3 O s 101 6.443382 4 C s
159 -6.390394 6 C s 68 -5.997720 3 O s
103 5.010216 4 C py 45 -4.595725 2 N py
43 -4.370564 2 N s 194 4.147755 8 C s
155 -3.778886 6 C s 131 3.527219 5 C px
Vector 269 Occ=0.000000D+00 E= 3.252844D+00
MO Center= -1.1D-01, -7.6D-01, 2.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -9.958069 14 O s 343 9.060044 13 O s
368 7.045737 14 O s 339 -6.043129 13 O s
317 -5.827839 12 N pz 315 -5.059181 12 N px
14 -4.965851 1 O s 10 4.487762 1 O s
159 -3.918209 6 C s 198 -3.479349 8 C s
Vector 270 Occ=0.000000D+00 E= 3.261652D+00
MO Center= 1.8D-01, -1.1D-01, 1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.820074 14 O s 72 6.795596 3 O s
343 -6.146815 13 O s 223 -5.976498 9 O s
368 -5.797172 14 O s 14 -5.609871 1 O s
68 -5.619916 3 O s 10 4.910470 1 O s
339 4.762377 13 O s 45 -4.015139 2 N py
Vector 271 Occ=0.000000D+00 E= 3.263197D+00
MO Center= -6.4D-02, -2.9D-01, 2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.266815 12 N s 43 8.999986 2 N s
72 -8.033421 3 O s 343 -7.743086 13 O s
159 7.073785 6 C s 101 -6.354373 4 C s
339 6.139574 13 O s 68 5.467215 3 O s
368 3.958889 14 O s 256 -3.599571 10 C s
Vector 272 Occ=0.000000D+00 E= 3.291996D+00
MO Center= 6.3D-01, 6.2D-01, 5.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.163732 9 O s 252 -5.740554 10 C s
198 4.805505 8 C s 72 3.627751 3 O s
97 3.253825 4 C s 68 -2.827497 3 O s
195 -2.683661 8 C px 43 -2.597926 2 N s
101 2.561948 4 C s 130 -2.435112 5 C s
Vector 273 Occ=0.000000D+00 E= 3.302480D+00
MO Center= -6.4D-03, -1.0D-03, 1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.279977 13 O s 72 -6.038154 3 O s
314 -5.307051 12 N s 198 -4.930123 8 C s
68 4.320840 3 O s 256 4.241207 10 C s
259 4.115302 10 C pz 372 -4.036954 14 O s
315 -3.892385 12 N px 317 -3.892865 12 N pz
Vector 274 Occ=0.000000D+00 E= 3.335976D+00
MO Center= 3.5D-01, 3.8D-01, 3.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.762875 9 O s 252 -4.317478 10 C s
126 3.430001 5 C s 159 -3.340256 6 C s
195 -3.017124 8 C px 10 -2.698694 1 O s
43 -2.306714 2 N s 372 -2.296163 14 O s
368 2.270847 14 O s 314 1.963246 12 N s
Vector 275 Occ=0.000000D+00 E= 3.345270D+00
MO Center= 3.3D-01, 7.2D-01, 4.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -3.996279 10 C s 194 3.661018 8 C s
198 -2.334552 8 C s 130 2.163364 5 C s
372 -2.171050 14 O s 314 1.900713 12 N s
126 1.881813 5 C s 281 -1.852292 11 C s
368 1.821864 14 O s 298 -1.744211 11 C dyy
Vector 276 Occ=0.000000D+00 E= 3.364565D+00
MO Center= 3.5D-01, 2.6D-01, 4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.398741 4 C s 43 -2.975288 2 N s
159 2.489350 6 C s 14 2.370283 1 O s
126 -2.361570 5 C s 314 2.129618 12 N s
176 1.926462 7 H s 93 -1.910281 4 C s
194 -1.784911 8 C s 45 1.556108 2 N py
Vector 277 Occ=0.000000D+00 E= 3.381934D+00
MO Center= 4.5D-01, 8.7D-01, 4.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.114211 6 C s 194 -6.197856 8 C s
281 -4.366088 11 C s 97 4.202821 4 C s
128 4.100791 5 C py 198 3.428290 8 C s
126 -3.392795 5 C s 99 -2.908058 4 C py
256 -2.898768 10 C s 157 -2.819277 6 C py
Vector 278 Occ=0.000000D+00 E= 3.406947D+00
MO Center= 5.4D-01, 6.2D-01, 6.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.960898 5 C s 159 -6.225527 6 C s
256 5.008336 10 C s 343 4.508419 13 O s
339 -3.377019 13 O s 259 3.081957 10 C pz
314 -3.062838 12 N s 257 2.929452 10 C px
194 2.813141 8 C s 200 2.816853 8 C py
Vector 279 Occ=0.000000D+00 E= 3.453035D+00
MO Center= 9.8D-01, 3.7D-01, 8.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.987381 6 C s 126 5.700721 5 C s
194 4.636228 8 C s 97 -3.532029 4 C s
252 -3.430333 10 C s 281 2.474208 11 C s
156 2.378754 6 C px 128 -2.335629 5 C py
158 2.165486 6 C pz 310 2.101261 12 N s
Vector 280 Occ=0.000000D+00 E= 3.468868D+00
MO Center= 8.2D-01, -4.6D-02, 6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.828139 6 C s 339 -2.767084 13 O s
97 2.616407 4 C s 101 -2.196017 4 C s
157 -1.859989 6 C py 343 1.846448 13 O s
212 -1.716207 8 C dyz 252 -1.662877 10 C s
368 1.591597 14 O s 131 -1.574207 5 C px
Vector 281 Occ=0.000000D+00 E= 3.487976D+00
MO Center= 2.9D-01, 1.4D-01, 3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.869046 6 C s 97 2.761359 4 C s
252 -2.481669 10 C s 39 -2.035873 2 N s
68 2.000600 3 O s 126 -1.759537 5 C s
122 1.680220 5 C s 194 -1.634380 8 C s
281 1.627932 11 C s 266 -1.407741 10 C dxx
Vector 282 Occ=0.000000D+00 E= 3.516780D+00
MO Center= 4.9D-01, 1.5D-01, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.807856 11 C s 310 -3.331041 12 N s
194 -2.874118 8 C s 101 -2.741099 4 C s
159 2.712955 6 C s 254 -2.592667 10 C py
339 2.516380 13 O s 223 -2.279353 9 O s
209 -2.256666 8 C dxy 190 1.878674 8 C s
Vector 283 Occ=0.000000D+00 E= 3.525189D+00
MO Center= 6.3D-01, 4.4D-01, 5.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.284873 6 C s 252 -5.269988 10 C s
101 -4.278009 4 C s 97 2.914002 4 C s
39 -2.638150 2 N s 194 -2.082547 8 C s
314 2.029337 12 N s 170 -1.940620 6 C dxy
195 -1.940031 8 C px 209 -1.893138 8 C dxy
Vector 284 Occ=0.000000D+00 E= 3.545922D+00
MO Center= 9.5D-02, 9.9D-01, 2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.098057 5 C s 252 -3.675309 10 C s
100 -3.456042 4 C pz 281 3.471133 11 C s
98 -2.998499 4 C px 97 -2.776335 4 C s
129 -2.027669 5 C pz 389 -2.032188 15 H s
282 1.954803 11 C px 283 -1.758040 11 C py
Vector 285 Occ=0.000000D+00 E= 3.560320D+00
MO Center= 7.2D-01, 1.3D-01, 5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.259239 11 C s 97 -4.318992 4 C s
194 3.728532 8 C s 195 -3.223648 8 C px
252 -3.205713 10 C s 253 -3.115769 10 C px
256 -2.712383 10 C s 283 2.562242 11 C py
254 -2.361968 10 C py 198 2.290948 8 C s
Vector 286 Occ=0.000000D+00 E= 3.576164D+00
MO Center= 3.5D-01, 2.9D-01, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.532637 4 C s 126 -6.086399 5 C s
155 4.380750 6 C s 281 -4.402568 11 C s
128 3.561510 5 C py 194 -3.427785 8 C s
159 2.834580 6 C s 156 -2.601308 6 C px
257 -2.381691 10 C px 256 -2.368710 10 C s
Vector 287 Occ=0.000000D+00 E= 3.603701D+00
MO Center= 2.1D-01, 1.1D-01, 1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.037706 11 C s 97 -5.309898 4 C s
194 4.681199 8 C s 252 -3.231705 10 C s
99 3.033776 4 C py 283 2.794964 11 C py
155 -2.740705 6 C s 198 -2.446617 8 C s
257 2.153780 10 C px 159 -2.127768 6 C s
Vector 288 Occ=0.000000D+00 E= 3.633050D+00
MO Center= -5.9D-02, 5.5D-01, -2.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.946705 8 C s 252 -3.576692 10 C s
155 -2.860855 6 C s 314 2.719380 12 N s
253 -2.139246 10 C px 159 1.605508 6 C s
343 -1.572512 13 O s 99 1.496822 4 C py
256 -1.441069 10 C s 128 -1.375527 5 C py
Vector 289 Occ=0.000000D+00 E= 3.641888D+00
MO Center= 5.1D-01, 7.8D-01, 6.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.850469 6 C s 161 -2.705664 6 C py
281 2.492427 11 C s 198 -2.401689 8 C s
159 2.273544 6 C s 126 -2.078307 5 C s
130 2.057733 5 C s 128 1.994081 5 C py
158 -1.812186 6 C pz 200 -1.780392 8 C py
Vector 290 Occ=0.000000D+00 E= 3.663789D+00
MO Center= 2.0D-01, 1.3D-02, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.970722 4 C s 281 -4.719157 11 C s
198 -3.053975 8 C s 99 -2.848321 4 C py
159 -2.265855 6 C s 196 2.249062 8 C py
130 2.215649 5 C s 194 2.171578 8 C s
157 2.058409 6 C py 283 -1.918117 11 C py
Vector 291 Occ=0.000000D+00 E= 3.678020D+00
MO Center= 1.2D-01, 2.5D-01, 2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.507178 10 C s 194 -5.933304 8 C s
281 -5.912499 11 C s 97 4.653362 4 C s
126 -3.296280 5 C s 155 3.199044 6 C s
254 2.434526 10 C py 172 -2.347829 6 C dyy
122 2.241283 5 C s 389 -2.184538 15 H s
Vector 292 Occ=0.000000D+00 E= 3.695523D+00
MO Center= 2.7D-01, 4.2D-01, 2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.852707 11 C s 176 -2.739774 7 H s
254 -2.686407 10 C py 314 -2.294079 12 N s
253 2.256460 10 C px 151 2.227529 6 C s
310 -2.170080 12 N s 122 -2.113567 5 C s
389 2.018065 15 H s 169 1.920652 6 C dxx
Vector 293 Occ=0.000000D+00 E= 3.730905D+00
MO Center= 4.3D-01, 3.3D-01, 4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.842357 4 C s 281 -4.607710 11 C s
252 4.016928 10 C s 159 -3.501648 6 C s
283 -3.460680 11 C py 126 -3.285639 5 C s
256 2.905425 10 C s 155 2.810167 6 C s
99 -2.598605 4 C py 267 2.611050 10 C dxy
Vector 294 Occ=0.000000D+00 E= 3.795649D+00
MO Center= -1.3D-01, 4.9D-01, -1.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 4.019518 15 H s 256 3.814797 10 C s
159 -3.635162 6 C s 143 -3.357285 5 C dyy
161 3.196176 6 C py 200 3.127423 8 C py
257 3.078240 10 C px 115 -2.455006 4 C dyz
283 -2.397786 11 C py 126 2.212796 5 C s
Vector 295 Occ=0.000000D+00 E= 3.807561D+00
MO Center= 4.6D-01, 8.2D-02, 4.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.735764 4 C s 194 -4.385766 8 C s
283 -4.161793 11 C py 99 -3.495203 4 C py
155 3.159650 6 C s 267 2.832669 10 C dxy
281 -2.483523 11 C s 156 -2.443869 6 C px
253 2.429956 10 C px 211 2.282886 8 C dyy
Vector 296 Occ=0.000000D+00 E= 3.818791D+00
MO Center= -7.4D-02, 5.1D-01, 1.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.485992 11 C s 155 3.087732 6 C s
176 3.008476 7 H s 198 2.954521 8 C s
151 -2.894468 6 C s 252 -2.748547 10 C s
126 -2.540127 5 C s 130 -2.234388 5 C s
99 2.223162 4 C py 97 -2.141659 4 C s
Vector 297 Occ=0.000000D+00 E= 3.860695D+00
MO Center= 2.3D-01, 6.4D-01, 2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.096818 6 C s 114 -2.598527 4 C dyy
283 2.562920 11 C py 159 -2.532518 6 C s
101 2.412888 4 C s 277 2.073736 11 C s
95 2.053770 4 C py 209 2.054667 8 C dxy
298 2.010589 11 C dyy 72 1.888539 3 O s
Vector 298 Occ=0.000000D+00 E= 3.913105D+00
MO Center= -1.0D-01, 3.6D-01, -4.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.988359 10 C s 281 -8.660010 11 C s
97 7.271163 4 C s 194 -6.884708 8 C s
126 -6.243650 5 C s 155 5.985065 6 C s
159 4.003883 6 C s 254 3.634266 10 C py
101 -3.061680 4 C s 128 2.826884 5 C py
Vector 299 Occ=0.000000D+00 E= 3.924232D+00
MO Center= 3.5D-01, -1.5D-01, 5.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.792187 10 C s 281 -3.838528 11 C s
126 -3.761452 5 C s 194 -3.170993 8 C s
97 2.993187 4 C s 254 2.223210 10 C py
389 -2.183070 15 H s 143 2.115226 5 C dyy
314 2.010916 12 N s 198 1.875428 8 C s
Vector 300 Occ=0.000000D+00 E= 3.952617D+00
MO Center= 1.0D+00, 1.5D+00, 1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.419826 8 C s 130 -2.796840 5 C s
101 2.169883 4 C s 126 1.984254 5 C s
159 -1.667527 6 C s 100 -1.555927 4 C pz
43 -1.487455 2 N s 257 -1.217106 10 C px
283 -1.129560 11 C py 102 1.093004 4 C px
Vector 301 Occ=0.000000D+00 E= 3.966254D+00
MO Center= 7.4D-01, 4.9D-01, 7.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.788802 6 C s 176 4.790667 7 H s
170 -4.750951 6 C dxy 281 -4.145514 11 C s
171 -3.656834 6 C dxz 254 2.653832 10 C py
126 -2.623333 5 C s 161 -2.404887 6 C py
209 -2.400511 8 C dxy 173 -2.278750 6 C dyz
Vector 302 Occ=0.000000D+00 E= 3.982298D+00
MO Center= 2.3D-01, 7.2D-01, 3.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.813308 5 C s 97 -6.831753 4 C s
155 -5.944503 6 C s 281 5.715869 11 C s
122 -5.147820 5 C s 143 -4.707657 5 C dyy
389 4.588034 15 H s 151 3.535041 6 C s
176 -3.470518 7 H s 252 -3.220608 10 C s
Vector 303 Occ=0.000000D+00 E= 4.006004D+00
MO Center= 9.1D-01, 1.8D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.671138 6 C s 155 3.529207 6 C s
126 -2.928352 5 C s 194 -2.778050 8 C s
281 -2.293665 11 C s 101 -2.130772 4 C s
252 2.059820 10 C s 97 1.835437 4 C s
170 1.694407 6 C dxy 209 1.667206 8 C dxy
Vector 304 Occ=0.000000D+00 E= 4.077514D+00
MO Center= 4.7D-01, 1.7D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.130502 4 C s 298 -4.006149 11 C dyy
97 -3.855439 4 C s 277 -3.479958 11 C s
151 3.126025 6 C s 281 3.111586 11 C s
114 2.822978 4 C dyy 172 2.651536 6 C dyy
198 2.604889 8 C s 176 -2.550239 7 H s
Vector 305 Occ=0.000000D+00 E= 4.128884D+00
MO Center= 8.4D-01, 4.2D-01, 7.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.972556 15 H s 252 -2.790111 10 C s
143 -2.606154 5 C dyy 209 2.430332 8 C dxy
171 2.382470 6 C dxz 176 -2.234736 7 H s
170 2.219742 6 C dxy 159 2.115118 6 C s
97 1.967725 4 C s 223 -1.848019 9 O s
Vector 306 Occ=0.000000D+00 E= 4.155014D+00
MO Center= 6.5D-01, 1.1D+00, 7.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.550371 4 C s 126 -3.431916 5 C s
256 3.197799 10 C s 252 -2.710872 10 C s
194 2.395793 8 C s 200 2.294065 8 C py
257 2.274391 10 C px 161 2.246381 6 C py
281 -2.064976 11 C s 93 -1.869019 4 C s
Vector 307 Occ=0.000000D+00 E= 4.216897D+00
MO Center= 1.0D+00, 1.6D+00, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.710239 6 C s 159 -5.827951 6 C s
126 -4.580464 5 C s 127 -4.571738 5 C px
157 4.551905 6 C py 198 -4.017234 8 C s
156 -3.695379 6 C px 99 -3.626873 4 C py
101 3.567160 4 C s 129 -3.292405 5 C pz
Vector 308 Occ=0.000000D+00 E= 4.253807D+00
MO Center= 1.0D+00, 5.7D-01, 9.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.283550 7 H s 159 3.845817 6 C s
171 -3.346632 6 C dxz 252 2.926800 10 C s
101 -2.836350 4 C s 155 -2.767272 6 C s
389 -2.679908 15 H s 281 -2.516342 11 C s
194 2.415214 8 C s 143 2.330142 5 C dyy
Vector 309 Occ=0.000000D+00 E= 4.309545D+00
MO Center= 1.4D-01, 5.5D-01, 2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 4.071881 11 C dyy 115 -3.411747 4 C dyz
209 3.020364 8 C dxy 170 2.873676 6 C dxy
281 2.869019 11 C s 151 -2.705926 6 C s
172 -2.651330 6 C dyy 198 2.627260 8 C s
277 2.621173 11 C s 266 -2.572619 10 C dxx
Vector 310 Occ=0.000000D+00 E= 4.401041D+00
MO Center= -5.5D-01, -1.0D+00, -6.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.260079 11 C py 99 2.851635 4 C py
198 -2.455832 8 C s 97 -2.184599 4 C s
253 -1.823989 10 C px 281 1.770814 11 C s
101 -1.605962 4 C s 343 1.599536 13 O s
317 -1.501509 12 N pz 372 -1.487485 14 O s
Vector 311 Occ=0.000000D+00 E= 4.437588D+00
MO Center= -7.9D-01, 7.2D-01, -8.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.802257 6 C s 101 -6.737492 4 C s
103 -3.418251 4 C py 131 -3.245247 5 C px
72 -2.711974 3 O s 104 -2.660945 4 C pz
45 2.476410 2 N py 133 -2.257705 5 C pz
130 -2.127189 5 C s 160 -1.990486 6 C px
Vector 312 Occ=0.000000D+00 E= 4.524645D+00
MO Center= -2.2D-02, 4.8D-01, 9.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.662056 11 C s 126 3.434929 5 C s
97 2.484590 4 C s 277 1.592678 11 C s
93 -1.267050 4 C s 223 1.221976 9 O s
249 1.160633 10 C px 132 1.136641 5 C py
176 -1.116469 7 H s 122 -1.014342 5 C s
Vector 313 Occ=0.000000D+00 E= 4.609603D+00
MO Center= -2.0D-01, -9.3D-01, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.896466 4 C s 198 2.677994 8 C s
389 -2.629356 15 H s 143 2.248442 5 C dyy
159 -1.975230 6 C s 176 1.966008 7 H s
97 1.949496 4 C s 103 1.805031 4 C py
252 -1.771376 10 C s 133 1.619468 5 C pz
Vector 314 Occ=0.000000D+00 E= 4.691438D+00
MO Center= -6.4D-01, 1.5D+00, -8.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.292207 2 N s 126 -2.008147 5 C s
252 1.845777 10 C s 101 1.808743 4 C s
122 1.687856 5 C s 114 -1.646296 4 C dyy
248 -1.607213 10 C s 93 -1.570251 4 C s
159 -1.391495 6 C s 298 1.382843 11 C dyy
Vector 315 Occ=0.000000D+00 E= 4.748965D+00
MO Center= 1.3D-01, -2.9D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.610243 15 H s 176 -3.135680 7 H s
143 -2.928694 5 C dyy 97 -2.531173 4 C s
171 2.307790 6 C dxz 310 -2.079234 12 N s
93 1.995353 4 C s 144 -1.680315 5 C dyz
122 -1.640822 5 C s 159 -1.648400 6 C s
Vector 316 Occ=0.000000D+00 E= 4.805270D+00
MO Center= -5.2D-01, 1.3D+00, -6.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.087161 5 C s 159 2.075009 6 C s
256 -1.559094 10 C s 298 -1.203339 11 C dyy
48 1.074016 2 N dxy 257 -1.065278 10 C px
54 -1.016418 2 N dxy 283 -0.967267 11 C py
99 -0.942130 4 C py 132 0.942410 5 C py
Vector 317 Occ=0.000000D+00 E= 4.828838D+00
MO Center= 8.9D-01, 6.0D-01, 1.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.289236 6 C s 194 1.662105 8 C s
389 1.429221 15 H s 177 -1.345270 7 H s
160 1.310382 6 C px 130 1.268474 5 C s
126 1.259929 5 C s 200 -1.214225 8 C py
201 -1.196838 8 C pz 176 -1.172163 7 H s
Vector 318 Occ=0.000000D+00 E= 4.853788D+00
MO Center= -2.6D-01, -5.2D-01, -1.7D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.505740 10 C s 256 2.405182 10 C s
281 -2.077864 11 C s 200 1.694744 8 C py
257 1.662693 10 C px 159 -1.557972 6 C s
283 1.334223 11 C py 310 -1.269722 12 N s
161 1.222446 6 C py 143 -1.160569 5 C dyy
Vector 319 Occ=0.000000D+00 E= 4.863943D+00
MO Center= -7.5D-01, 1.1D+00, -9.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.038879 10 C s 281 -2.439254 11 C s
126 -2.105519 5 C s 310 -1.536647 12 N s
155 1.506394 6 C s 39 1.326183 2 N s
389 -1.070809 15 H s 97 1.056513 4 C s
128 1.058010 5 C py 122 0.985686 5 C s
Vector 320 Occ=0.000000D+00 E= 4.897451D+00
MO Center= -4.1D-01, -1.7D+00, 2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.989651 11 C s 97 -3.258323 4 C s
252 -2.948387 10 C s 155 -2.510834 6 C s
126 1.693282 5 C s 254 -1.533091 10 C py
223 1.404018 9 O s 198 1.276922 8 C s
196 1.208945 8 C py 209 1.181742 8 C dxy
Vector 321 Occ=0.000000D+00 E= 4.994941D+00
MO Center= -4.8D-01, 5.8D-01, -4.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.265979 3 O s 310 2.257797 12 N s
45 -1.715217 2 N py 14 -1.656636 1 O s
95 1.350867 4 C py 281 -1.347748 11 C s
298 1.342761 11 C dyy 277 1.106214 11 C s
268 -1.093095 10 C dxz 97 1.073158 4 C s
Vector 322 Occ=0.000000D+00 E= 5.001254D+00
MO Center= -1.8D-01, -1.8D+00, 4.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.047493 13 O s 372 -2.179407 14 O s
317 -1.985997 12 N pz 315 -1.919159 12 N px
310 -1.443540 12 N s 314 -1.438058 12 N s
256 1.414862 10 C s 259 1.348326 10 C pz
97 1.287844 4 C s 328 -1.188576 12 N dyz
Vector 323 Occ=0.000000D+00 E= 5.021748D+00
MO Center= -5.5D-01, 1.4D+00, -9.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.396866 8 C s 130 -1.508151 5 C s
343 -1.496631 13 O s 14 -1.472877 1 O s
97 -1.381746 4 C s 317 1.114933 12 N pz
372 1.046599 14 O s 257 -0.976476 10 C px
159 0.958915 6 C s 161 0.944030 6 C py
Vector 324 Occ=0.000000D+00 E= 5.042839D+00
MO Center= -1.0D+00, 2.0D+00, -1.7D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 1.483260 10 C s 198 -1.278287 8 C s
281 -1.272084 11 C s 155 1.199281 6 C s
7 -1.052284 1 O px 44 1.031138 2 N px
130 0.969902 5 C s 126 -0.932721 5 C s
65 -0.862858 3 O px 3 0.839195 1 O px
Vector 325 Occ=0.000000D+00 E= 5.045369D+00
MO Center= -4.8D-01, -7.8D-01, -1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -5.065052 10 C s 198 4.688134 8 C s
257 -4.078741 10 C px 259 -3.486434 10 C pz
372 2.933743 14 O s 159 2.863590 6 C s
315 2.845318 12 N px 72 2.588207 3 O s
45 -2.531185 2 N py 14 -2.477399 1 O s
Vector 326 Occ=0.000000D+00 E= 5.056163D+00
MO Center= -6.8D-01, -6.8D-01, -2.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.118961 6 C s 198 -2.116921 8 C s
200 -1.966100 8 C py 281 -1.627997 11 C s
314 1.610505 12 N s 130 1.461718 5 C s
160 1.244551 6 C px 258 1.243885 10 C py
43 -1.174033 2 N s 14 1.148008 1 O s
Vector 327 Occ=0.000000D+00 E= 5.058370D+00
MO Center= -6.2D-01, -1.9D+00, -6.3D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.606285 6 C s 256 -2.409438 10 C s
257 -2.103292 10 C px 97 1.648140 4 C s
200 -1.588404 8 C py 14 1.573851 1 O s
281 -1.551772 11 C s 287 1.404749 11 C py
283 -1.328064 11 C py 45 1.314211 2 N py
Vector 328 Occ=0.000000D+00 E= 5.073876D+00
MO Center= -1.4D-01, -6.8D-01, 1.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.515396 8 C s 130 -2.333918 5 C s
314 -2.154935 12 N s 43 -1.989418 2 N s
281 -1.951965 11 C s 101 1.799230 4 C s
159 -1.675419 6 C s 97 1.603290 4 C s
194 -1.394273 8 C s 72 1.255253 3 O s
Vector 329 Occ=0.000000D+00 E= 5.089385D+00
MO Center= -5.1D-01, 1.2D+00, -8.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.177949 8 C s 101 3.320233 4 C s
130 -3.146739 5 C s 256 -3.157344 10 C s
257 -2.300085 10 C px 43 2.163399 2 N s
259 -2.120478 10 C pz 57 1.981493 2 N dyz
115 -1.862547 4 C dyz 102 1.754098 4 C px
Vector 330 Occ=0.000000D+00 E= 5.115967D+00
MO Center= 1.3D+00, -8.7D-01, 7.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.519380 6 C s 201 -1.930651 8 C pz
257 -1.706363 10 C px 200 -1.508894 8 C py
256 -1.474541 10 C s 161 -1.453653 6 C py
314 -1.420935 12 N s 198 -1.289234 8 C s
122 -1.178157 5 C s 222 1.171940 9 O pz
Vector 331 Occ=0.000000D+00 E= 5.151291D+00
MO Center= 8.5D-01, 1.3D+00, 9.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.556718 5 C dyy 151 -2.136403 6 C s
169 -1.968163 6 C dxx 171 -1.919118 6 C dxz
122 1.801445 5 C s 314 -1.783107 12 N s
256 1.630197 10 C s 152 1.597050 6 C px
259 1.570928 10 C pz 343 1.477977 13 O s
Vector 332 Occ=0.000000D+00 E= 5.197083D+00
MO Center= -2.8D-01, -1.4D+00, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.218500 12 N s 314 -5.744490 12 N s
281 -3.883643 11 C s 155 3.442775 6 C s
126 -3.209750 5 C s 39 3.015176 2 N s
194 -2.760114 8 C s 43 -2.738394 2 N s
343 2.453970 13 O s 248 -2.280213 10 C s
Vector 333 Occ=0.000000D+00 E= 5.238845D+00
MO Center= -5.0D-01, 1.3D+00, -7.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.470901 2 N s 281 -3.377402 11 C s
43 -3.304174 2 N s 93 -3.300731 4 C s
126 -3.285761 5 C s 114 -2.719290 4 C dyy
252 2.559275 10 C s 100 2.362767 4 C pz
159 2.332968 6 C s 279 2.167366 11 C py
Vector 334 Occ=0.000000D+00 E= 5.356724D+00
MO Center= 5.1D-01, -1.5D+00, 5.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 3.605748 10 C s 200 3.146122 8 C py
159 -2.833715 6 C s 161 2.770115 6 C py
257 2.774742 10 C px 155 2.514206 6 C s
201 1.878035 8 C pz 126 -1.764169 5 C s
196 -1.733603 8 C py 157 -1.688976 6 C py
Vector 335 Occ=0.000000D+00 E= 5.431499D+00
MO Center= -2.7D-01, -1.8D+00, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 2.427705 12 N dxz 198 1.805937 8 C s
312 -1.621578 12 N py 155 -1.516288 6 C s
327 -1.366720 12 N dyy 57 -1.324280 2 N dyz
268 -1.277255 10 C dxz 101 1.257903 4 C s
254 -1.194109 10 C py 194 1.134414 8 C s
Vector 336 Occ=0.000000D+00 E= 5.464785D+00
MO Center= -9.1D-02, 1.1D-01, -2.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.450334 2 N dyz 155 -2.254315 6 C s
126 2.146295 5 C s 267 2.019161 10 C dxy
196 2.006058 8 C py 328 1.667593 12 N dyz
277 1.601891 11 C s 270 1.544577 10 C dyz
100 -1.533961 4 C pz 253 1.470000 10 C px
Vector 337 Occ=0.000000D+00 E= 5.472433D+00
MO Center= -1.5D-01, 9.1D-02, -2.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.872259 11 C py 57 2.447363 2 N dyz
97 -2.429064 4 C s 253 -2.325097 10 C px
281 2.134500 11 C s 99 2.100247 4 C py
161 1.884021 6 C py 267 -1.844330 10 C dxy
279 1.735214 11 C py 256 1.714895 10 C s
Vector 338 Occ=0.000000D+00 E= 5.479380D+00
MO Center= -9.3D-01, 1.6D+00, -1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.625306 4 C dyz 56 -2.037922 2 N dyy
58 1.904651 2 N dzz 281 -1.511389 11 C s
113 1.462523 4 C dxz 55 1.339623 2 N dxz
116 1.301142 4 C dzz 8 -1.192008 1 O py
122 -1.179130 5 C s 42 1.150281 2 N pz
Vector 339 Occ=0.000000D+00 E= 6.341083D+00
MO Center= -5.8D-01, -1.8D+00, 1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 2.311340 10 C s 310 2.238971 12 N s
198 -2.018800 8 C s 314 -1.906930 12 N s
306 -1.823422 12 N s 326 -1.496484 12 N dxz
329 -1.391133 12 N dzz 324 -1.363886 12 N dxx
257 1.327864 10 C px 259 1.200300 10 C pz
Vector 340 Occ=0.000000D+00 E= 6.348030D+00
MO Center= 8.9D-01, -2.3D-01, 2.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 2.300195 8 C s 176 2.104689 7 H s
209 -2.025854 8 C dxy 171 -1.839540 6 C dxz
208 1.769781 8 C dxx 39 -1.595702 2 N s
191 1.527457 8 C px 220 1.517229 9 O px
169 -1.430408 6 C dxx 122 1.408811 5 C s
Vector 341 Occ=0.000000D+00 E= 6.381203D+00
MO Center= 3.2D-01, 8.0D-01, -3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.342564 8 C dxy 171 1.604697 6 C dxz
191 -1.590123 8 C px 176 -1.558717 7 H s
115 -1.496771 4 C dyz 66 1.429901 3 O py
56 1.411437 2 N dyy 298 1.368468 11 C dyy
314 1.326890 12 N s 39 -1.312729 2 N s
Vector 342 Occ=0.000000D+00 E= 6.437823D+00
MO Center= -1.1D+00, 2.2D+00, -1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.958012 2 N py 99 -1.656114 4 C py
14 1.627411 1 O s 38 1.521397 2 N pz
41 1.511879 2 N py 9 1.368427 1 O pz
72 -1.325460 3 O s 68 -1.292931 3 O s
10 1.283419 1 O s 66 1.268933 3 O py
Vector 343 Occ=0.000000D+00 E= 6.440379D+00
MO Center= -3.8D-01, -2.7D+00, 6.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 2.035901 12 N pz 343 -1.776317 13 O s
307 1.664581 12 N px 313 1.489706 12 N pz
328 -1.470299 12 N dyz 372 1.440404 14 O s
338 1.394589 13 O pz 368 1.315246 14 O s
325 -1.284906 12 N dxy 339 -1.242840 13 O s
Vector 344 Occ=0.000000D+00 E= 6.726810D+00
MO Center= -1.1D+00, 2.3D+00, -1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.442400 11 C s 19 -1.290676 1 O dxy
78 -0.838890 3 O dxz 159 0.804851 6 C s
252 -0.722758 10 C s 99 0.657034 4 C py
126 -0.648455 5 C s 25 0.626978 1 O dxy
101 -0.574830 4 C s 22 0.551926 1 O dyz
Vector 345 Occ=0.000000D+00 E= 6.740693D+00
MO Center= -3.7D-01, -2.8D+00, 7.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.125486 4 C s 155 1.061655 6 C s
283 -1.059725 11 C py 194 -1.040103 8 C s
256 0.807535 10 C s 351 -0.790320 13 O dyz
347 0.700273 13 O dxx 252 -0.685985 10 C s
377 -0.683865 14 O dxy 253 0.676790 10 C px
Vector 346 Occ=0.000000D+00 E= 6.755279D+00
MO Center= -9.9D-01, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.991456 3 O dxz 19 -0.896365 1 O dxy
39 0.733643 2 N s 198 -0.729125 8 C s
281 -0.721705 11 C s 99 -0.701692 4 C py
130 0.635373 5 C s 20 0.617886 1 O dxz
101 0.518399 4 C s 84 -0.515254 3 O dxz
Vector 347 Occ=0.000000D+00 E= 6.778791D+00
MO Center= -4.3D-01, -2.6D+00, 4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.928667 4 C s 281 -1.465562 11 C s
283 -1.315665 11 C py 103 1.052583 4 C py
101 0.950127 4 C s 99 -0.872935 4 C py
253 0.823230 10 C px 377 -0.790707 14 O dxy
198 0.657507 8 C s 200 -0.637312 8 C py
Vector 348 Occ=0.000000D+00 E= 6.799843D+00
MO Center= 2.0D+00, -1.3D+00, 9.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.070250 9 O dyz 232 -0.867331 9 O dxy
343 -0.754627 13 O s 236 0.682718 9 O dzz
281 0.667342 11 C s 283 0.652198 11 C py
252 -0.647172 10 C s 99 0.599014 4 C py
241 -0.586849 9 O dyz 97 -0.580660 4 C s
Vector 349 Occ=0.000000D+00 E= 6.819959D+00
MO Center= -9.1D-01, 1.9D+00, -1.4D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.645007 2 N s 101 -1.118769 4 C s
159 1.040328 6 C s 281 -0.997512 11 C s
99 -0.967137 4 C py 78 -0.943604 3 O dxz
314 -0.803437 12 N s 103 -0.768976 4 C py
72 -0.689487 3 O s 132 0.659839 5 C py
Vector 350 Occ=0.000000D+00 E= 6.828872D+00
MO Center= -6.1D-01, -1.6D+00, 1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.034476 12 N s 194 -1.220024 8 C s
159 1.211769 6 C s 256 -1.201145 10 C s
380 0.991446 14 O dyz 281 -0.917232 11 C s
348 -0.879442 13 O dxy 101 -0.835711 4 C s
343 -0.818178 13 O s 254 0.808152 10 C py
Vector 351 Occ=0.000000D+00 E= 6.836879D+00
MO Center= -7.7D-01, -1.5D+00, -1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.252711 12 N pz 99 -1.003052 4 C py
343 -0.998413 13 O s 368 0.996982 14 O s
311 0.970054 12 N px 380 -0.965115 14 O dyz
339 -0.959934 13 O s 281 -0.928124 11 C s
97 0.914050 4 C s 41 0.882977 2 N py
Vector 352 Occ=0.000000D+00 E= 6.839930D+00
MO Center= -7.6D-01, 4.6D-01, -9.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.384954 2 N py 68 -1.166030 3 O s
256 1.144816 10 C s 252 1.049107 10 C s
10 1.006901 1 O s 314 -0.857837 12 N s
348 0.852157 13 O dxy 42 0.816518 2 N pz
259 0.797290 10 C pz 99 -0.745024 4 C py
Vector 353 Occ=0.000000D+00 E= 6.861950D+00
MO Center= 2.2D+00, -1.2D+00, 1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.506785 8 C dxy 314 -1.332003 12 N s
212 1.084156 8 C dyz 233 1.074478 9 O dxz
235 1.068030 9 O dyz 170 1.006595 6 C dxy
266 -1.010484 10 C dxx 298 0.970986 11 C dyy
248 -0.951617 10 C s 126 0.914615 5 C s
Vector 354 Occ=0.000000D+00 E= 6.933157D+00
MO Center= -1.0D+00, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.496311 11 C s 77 1.318408 3 O dxy
99 1.076293 4 C py 126 -0.979632 5 C s
83 -0.954895 3 O dxy 283 0.845713 11 C py
20 0.815255 1 O dxz 54 -0.636909 2 N dxy
26 -0.613384 1 O dxz 80 -0.604037 3 O dyz
Vector 355 Occ=0.000000D+00 E= 6.947961D+00
MO Center= -3.5D-01, -2.8D+00, 7.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.357267 11 C py 97 1.329902 4 C s
253 0.873736 10 C px 194 -0.854651 8 C s
348 0.830627 13 O dxy 252 -0.764685 10 C s
352 0.711344 13 O dzz 380 0.648803 14 O dyz
99 -0.637078 4 C py 155 0.637709 6 C s
Vector 356 Occ=0.000000D+00 E= 6.968734D+00
MO Center= -9.9D-01, 1.7D+00, -1.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.522082 4 C s 126 -1.479012 5 C s
281 -1.320247 11 C s 77 1.048381 3 O dxy
252 0.851058 10 C s 159 0.787636 6 C s
83 -0.721968 3 O dxy 19 -0.679689 1 O dxy
20 -0.664734 1 O dxz 98 0.654310 4 C px
Vector 357 Occ=0.000000D+00 E= 6.988010D+00
MO Center= -7.3D-01, -2.2D+00, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.169266 11 C s 252 -2.734600 10 C s
155 -1.571044 6 C s 254 -1.493711 10 C py
126 1.469419 5 C s 97 -1.220011 4 C s
253 1.173648 10 C px 196 1.126819 8 C py
282 0.844300 11 C px 283 -0.834718 11 C py
Vector 358 Occ=0.000000D+00 E= 7.032429D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -1.094407 9 O dyz 233 1.031428 9 O dxz
241 0.812094 9 O dyz 239 -0.756774 9 O dxz
231 -0.745952 9 O dxx 254 -0.702047 10 C py
253 -0.697110 10 C px 159 0.691339 6 C s
281 0.656179 11 C s 212 0.551967 8 C dyz
Vector 359 Occ=0.000000D+00 E= 7.039995D+00
MO Center= -1.0D+00, 2.4D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.242813 3 O dyz 155 -1.075558 6 C s
41 -1.012405 2 N py 22 -0.870150 1 O dyz
86 -0.864639 3 O dyz 10 -0.791009 1 O s
68 0.757456 3 O s 99 0.760497 4 C py
42 -0.731721 2 N pz 97 -0.662036 4 C s
Vector 360 Occ=0.000000D+00 E= 7.046655D+00
MO Center= -4.8D-01, -2.8D+00, 5.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.326960 11 C s 97 -1.104487 4 C s
349 -0.953141 13 O dxz 252 -0.924400 10 C s
313 0.874529 12 N pz 378 0.786627 14 O dxz
339 -0.745291 13 O s 368 0.730875 14 O s
99 0.705007 4 C py 377 -0.700662 14 O dxy
Vector 361 Occ=0.000000D+00 E= 7.178146D+00
MO Center= -6.0D-01, -2.0D+00, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.556053 12 N s 314 -1.485491 12 N s
281 1.471082 11 C s 312 -1.351151 12 N py
256 1.258108 10 C s 39 -1.040690 2 N s
254 -1.042101 10 C py 99 0.982734 4 C py
377 -0.975905 14 O dxy 383 0.946532 14 O dxy
Vector 362 Occ=0.000000D+00 E= 7.182595D+00
MO Center= -9.8D-01, 1.6D+00, -1.4D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.359146 4 C s 39 2.311149 2 N s
283 1.886352 11 C py 43 1.613127 2 N s
252 1.566799 10 C s 100 1.524196 4 C pz
42 1.266371 2 N pz 41 -1.191664 2 N py
80 -1.042105 3 O dyz 57 1.007983 2 N dyz
Vector 363 Occ=0.000000D+00 E= 7.275430D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.359687 6 C s 155 -2.022610 6 C s
211 -1.749669 8 C dyy 223 1.589446 9 O s
209 1.339919 8 C dxy 151 1.274915 6 C s
256 -1.246962 10 C s 200 -1.181740 8 C py
210 1.156156 8 C dxz 101 -1.140517 4 C s
Vector 364 Occ=0.000000D+00 E= 7.285723D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.966491 9 O s 252 -4.072816 10 C s
155 -3.001151 6 C s 195 -2.956898 8 C px
208 -2.639828 8 C dxx 194 2.360702 8 C s
126 2.202022 5 C s 224 -2.205775 9 O px
196 2.101683 8 C py 225 1.982578 9 O py
Vector 365 Occ=0.000000D+00 E= 7.382623D+00
MO Center= -9.6D-01, 2.3D+00, -1.6D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.570514 3 O s 10 2.844100 1 O s
43 2.498899 2 N s 198 2.239036 8 C s
256 -2.175782 10 C s 70 -1.755880 3 O py
39 -1.619354 2 N s 281 -1.614076 11 C s
101 1.435490 4 C s 35 -1.412271 2 N s
Vector 366 Occ=0.000000D+00 E= 7.385164D+00
MO Center= -5.2D-01, -2.6D+00, 5.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.237024 14 O s 339 3.072029 13 O s
314 2.767377 12 N s 155 2.211141 6 C s
126 -1.888107 5 C s 312 1.875006 12 N py
198 -1.646367 8 C s 194 -1.524430 8 C s
310 -1.471163 12 N s 306 -1.368682 12 N s
Vector 367 Occ=0.000000D+00 E= 7.431313D+00
MO Center= -5.8D-01, -2.1D+00, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.926918 13 O s 368 -3.877946 14 O s
313 -2.661716 12 N pz 311 -2.422563 12 N px
68 1.695665 3 O s 10 -1.299607 1 O s
41 -1.221532 2 N py 342 -1.182856 13 O pz
252 1.169637 10 C s 369 -1.157875 14 O px
Vector 368 Occ=0.000000D+00 E= 7.450488D+00
MO Center= -1.0D+00, 1.6D+00, -1.5D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.076389 1 O s 68 -4.035954 3 O s
99 -3.492203 4 C py 41 3.441866 2 N py
281 -3.228593 11 C s 97 2.713924 4 C s
42 2.610150 2 N pz 283 -2.449589 11 C py
13 1.779731 1 O pz 155 1.757210 6 C s
Vector 369 Occ=0.000000D+00 E= 8.567280D+00
MO Center= -3.8D-01, 1.3D-01, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.408212 11 C s 281 3.410620 11 C s
97 3.361633 4 C s 93 3.332980 4 C s
248 2.847191 10 C s 43 -2.468653 2 N s
252 2.442332 10 C s 289 -2.306799 11 C dxx
294 -2.309397 11 C dzz 292 -2.232476 11 C dyy
Vector 370 Occ=0.000000D+00 E= 8.647812D+00
MO Center= 7.5D-01, 1.2D+00, 9.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.837300 5 C s 151 4.441721 6 C s
155 4.049393 6 C s 126 3.532516 5 C s
159 -2.471896 6 C s 101 2.450729 4 C s
137 -2.148088 5 C dyy 139 -2.141877 5 C dzz
168 -2.146399 6 C dzz 134 -2.130684 5 C dxx
Vector 371 Occ=0.000000D+00 E= 8.798613D+00
MO Center= -3.2D-02, 1.5D-01, 2.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.728964 4 C s 252 -5.678697 10 C s
248 -4.266956 10 C s 93 4.113492 4 C s
314 3.157438 12 N s 43 -2.424836 2 N s
260 2.182693 10 C dxx 265 2.184105 10 C dzz
263 2.172005 10 C dyy 105 -2.139303 4 C dxx
Vector 372 Occ=0.000000D+00 E= 8.850175D+00
MO Center= 1.4D+00, -3.1D-01, 8.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.597520 8 C s 190 5.718266 8 C s
198 -3.209294 8 C s 202 -2.946124 8 C dxx
205 -2.926404 8 C dyy 207 -2.915574 8 C dzz
159 -2.654754 6 C s 208 -2.640363 8 C dxx
211 -2.532267 8 C dyy 213 -2.534271 8 C dzz
Vector 373 Occ=0.000000D+00 E= 8.948591D+00
MO Center= 7.8D-01, 8.8D-01, 8.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.172778 6 C s 126 -6.422872 5 C s
159 -4.732090 6 C s 194 -3.637711 8 C s
151 3.544185 6 C s 122 -3.289089 5 C s
256 2.422891 10 C s 281 2.342977 11 C s
101 2.213686 4 C s 169 -2.180864 6 C dxx
Vector 374 Occ=0.000000D+00 E= 9.015748D+00
MO Center= -2.1D-01, 2.3D-01, -7.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.420632 11 C s 97 -8.334601 4 C s
252 -6.963274 10 C s 126 4.338128 5 C s
277 3.463991 11 C s 155 -3.328944 6 C s
43 2.896699 2 N s 93 -2.838151 4 C s
248 -2.775287 10 C s 194 2.760159 8 C s
Vector 375 Occ=0.000000D+00 E= 1.270630D+01
MO Center= -7.6D-01, 9.3D-01, -8.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.106220 2 N s 35 5.881782 2 N s
306 -3.560714 12 N s 310 -3.572906 12 N s
47 -2.782492 2 N dxx 50 -2.761455 2 N dyy
52 -2.772394 2 N dzz 198 2.282790 8 C s
53 -2.267346 2 N dxx 56 -2.264618 2 N dyy
Vector 376 Occ=0.000000D+00 E= 1.271727D+01
MO Center= -5.0D-01, -1.2D+00, -2.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.253955 12 N s 306 5.832013 12 N s
39 4.067545 2 N s 35 3.467488 2 N s
318 -2.768493 12 N dxx 321 -2.779539 12 N dyy
323 -2.769682 12 N dzz 256 2.520549 10 C s
324 -2.303098 12 N dxx 327 -2.300242 12 N dyy
Vector 377 Occ=0.000000D+00 E= 1.779250D+01
MO Center= 1.6D-01, -1.1D+00, 1.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.744681 12 N s 223 -4.419795 9 O s
219 -4.185979 9 O s 364 3.960265 14 O s
43 -3.755137 2 N s 368 3.532281 14 O s
339 3.271597 13 O s 335 3.253815 13 O s
6 -2.827053 1 O s 343 -2.786830 13 O s
Vector 378 Occ=0.000000D+00 E= 1.781313D+01
MO Center= 6.1D-01, -1.8D+00, 6.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.052041 12 N s 223 5.158492 9 O s
219 4.819394 9 O s 364 3.924628 14 O s
335 3.773837 13 O s 368 3.766899 14 O s
339 3.452438 13 O s 372 -3.187493 14 O s
43 3.164144 2 N s 343 -3.004039 13 O s
Vector 379 Occ=0.000000D+00 E= 1.783664D+01
MO Center= -1.5D-01, 1.2D+00, -9.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.156017 2 N s 101 -5.165391 4 C s
6 4.812973 1 O s 10 4.661393 1 O s
159 4.404275 6 C s 223 -4.283242 9 O s
64 4.071780 3 O s 219 -3.949145 9 O s
68 3.913919 3 O s 72 -3.860045 3 O s
Vector 380 Occ=0.000000D+00 E= 1.801281D+01
MO Center= -8.4D-01, 8.2D-01, -9.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.408959 3 O s 14 -5.292494 1 O s
68 -5.264744 3 O s 64 -4.621883 3 O s
10 4.525550 1 O s 343 4.169495 13 O s
6 3.976742 1 O s 159 -3.851895 6 C s
45 -3.769092 2 N py 372 -3.751625 14 O s
Vector 381 Occ=0.000000D+00 E= 1.803526D+01
MO Center= -6.4D-01, -1.1D+00, -7.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.780750 13 O s 372 -5.926397 14 O s
339 -5.319940 13 O s 72 -4.848891 3 O s
368 4.678937 14 O s 335 -4.533822 13 O s
14 4.276474 1 O s 364 4.043455 14 O s
198 -3.876423 8 C s 317 -3.868009 12 N pz
Vector 382 Occ=0.000000D+00 E= 3.490052D+01
MO Center= 7.1D-01, 6.6D-01, 7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.457419 4 C s 159 -4.473640 6 C s
155 4.280765 6 C s 151 3.670993 6 C s
314 -3.508657 12 N s 126 3.403371 5 C s
194 3.324256 8 C s 122 3.146838 5 C s
147 -2.705993 6 C s 43 -2.644791 2 N s
Vector 383 Occ=0.000000D+00 E= 3.563243D+01
MO Center= 2.9D-01, -3.5D-01, 1.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.108937 8 C s 281 -4.948320 11 C s
277 -4.911005 11 C s 252 -3.474699 10 C s
273 3.144781 11 C s 190 2.986509 8 C s
198 -2.863041 8 C s 186 -2.722742 8 C s
211 -2.283107 8 C dyy 130 2.103579 5 C s
Vector 384 Occ=0.000000D+00 E= 3.573241D+01
MO Center= 5.3D-01, 6.4D-01, 5.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -5.870947 8 C s 126 5.346654 5 C s
198 4.651777 8 C s 122 3.929221 5 C s
281 -3.336746 11 C s 190 -3.012139 8 C s
118 -2.994883 5 C s 130 -2.892777 5 C s
159 2.851933 6 C s 252 2.780911 10 C s
Vector 385 Occ=0.000000D+00 E= 3.586246D+01
MO Center= 8.6D-01, 4.3D-01, 8.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.986951 6 C s 159 -5.388262 6 C s
126 -4.990198 5 C s 252 -4.670759 10 C s
151 3.697702 6 C s 194 -3.462556 8 C s
147 -3.349486 6 C s 248 -3.153968 10 C s
101 2.757775 4 C s 169 -2.671719 6 C dxx
Vector 386 Occ=0.000000D+00 E= 3.613175D+01
MO Center= -1.8D-01, 5.8D-01, -7.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.442168 4 C s 252 -5.112999 10 C s
93 4.825125 4 C s 89 -3.705018 4 C s
43 -3.233986 2 N s 248 -3.225766 10 C s
111 -2.568737 4 C dxx 116 -2.470128 4 C dzz
114 -2.370611 4 C dyy 244 2.348309 10 C s
Vector 387 Occ=0.000000D+00 E= 3.646459D+01
MO Center= 5.8D-03, 3.1D-01, 1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.271800 11 C s 97 -6.867098 4 C s
252 -6.544885 10 C s 126 4.471727 5 C s
248 -3.413156 10 C s 277 3.374743 11 C s
194 3.322686 8 C s 155 -3.121947 6 C s
122 3.076062 5 C s 93 -2.857498 4 C s
Vector 388 Occ=0.000000D+00 E= 5.107847D+01
MO Center= -6.8D-01, 2.5D-01, -6.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.235695 2 N s 310 -5.277817 12 N s
35 4.214057 2 N s 306 -3.564703 12 N s
31 -3.435429 2 N s 198 2.929292 8 C s
302 2.910393 12 N s 256 -2.653236 10 C s
53 -2.100850 2 N dxx 58 -2.078080 2 N dzz
Vector 389 Occ=0.000000D+00 E= 5.116529D+01
MO Center= -5.9D-01, -4.9D-01, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.456479 12 N s 39 5.731808 2 N s
306 4.154089 12 N s 35 3.491920 2 N s
302 -3.440776 12 N s 31 -2.915622 2 N s
256 2.569584 10 C s 327 -2.192426 12 N dyy
324 -2.113495 12 N dxx 329 -2.063918 12 N dzz
Vector 390 Occ=0.000000D+00 E= 6.750772D+01
MO Center= -4.1D-01, -1.5D+00, -2.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.565638 12 N s 368 4.516933 14 O s
43 -3.818521 2 N s 339 3.593612 13 O s
372 -3.595093 14 O s 364 3.365955 14 O s
343 -3.227687 13 O s 223 -2.887316 9 O s
256 -2.814384 10 C s 360 -2.796072 14 O s
Vector 391 Occ=0.000000D+00 E= 6.753925D+01
MO Center= 1.3D+00, -1.4D+00, 7.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.540800 9 O s 314 5.346515 12 N s
219 4.075663 9 O s 43 3.552043 2 N s
215 -3.493186 9 O s 198 3.473940 8 C s
343 -2.944126 13 O s 339 2.874131 13 O s
368 2.484259 14 O s 155 -2.420770 6 C s
Vector 392 Occ=0.000000D+00 E= 6.771674D+01
MO Center= -3.9D-01, 1.1D+00, -1.1D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.164070 2 N s 101 -5.639080 4 C s
10 4.944803 1 O s 159 4.740926 6 C s
14 -4.128613 1 O s 72 -3.924665 3 O s
223 -3.825690 9 O s 68 3.781006 3 O s
6 3.458541 1 O s 103 -3.287613 4 C py
Vector 393 Occ=0.000000D+00 E= 6.834700D+01
MO Center= -7.5D-01, 4.9D-01, -7.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.015317 3 O s 14 -5.400683 1 O s
68 -5.342059 3 O s 343 5.236233 13 O s
159 -4.708949 6 C s 372 -4.597789 14 O s
10 4.182917 1 O s 45 -4.063231 2 N py
339 -4.057629 13 O s 368 3.504482 14 O s
Vector 394 Occ=0.000000D+00 E= 6.846370D+01
MO Center= -6.3D-01, -6.7D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.391349 13 O s 372 -6.276829 14 O s
72 -6.098183 3 O s 339 -5.373422 13 O s
14 5.213701 1 O s 68 4.478023 3 O s
368 4.482421 14 O s 198 -4.408983 8 C s
317 -4.234481 12 N pz 45 4.040721 2 N py
center of mass
--------------
x = -0.02175214 y = -0.03943657 z = -0.02918956
moments of inertia (a.u.)
------------------
3428.403779239776 287.309647106398 -632.985915509769
287.309647106398 1646.255919620993 825.883353688329
-632.985915509769 825.883353688329 3410.279713586309
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.553751 0.133379 0.133379 0.286993
1 0 1 0 1.228126 0.519280 0.519280 0.189566
1 0 0 1 0.821542 0.360684 0.360684 0.100174
2 2 0 0 -55.864524 -235.474818 -235.474818 415.085111
2 1 1 0 2.770837 70.067123 70.067123 -137.363409
2 1 0 1 -3.060670 -163.675689 -163.675689 324.290709
2 0 2 0 -63.175910 -689.105816 -689.105816 1315.035723
2 0 1 1 8.024025 205.810964 205.810964 -403.597903
2 0 0 2 -56.452213 -240.535048 -240.535048 424.617882
Line search:
step= 1.00 grad=-2.1D-06 hess= 5.1D-07 energy= -714.572677 mode=accept
new step= 1.00 predicted energy= -714.572677
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 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 -1.40764887 1.58587626 -2.33888241
2 N 7.0000 -0.91160344 2.11862307 -1.36997864
3 O 8.0000 -0.72349815 3.30788541 -1.21364803
4 C 6.0000 -0.51277396 1.24371075 -0.27884330
5 C 6.0000 0.36211378 1.73769006 0.78068395
6 C 6.0000 1.30809557 0.90858681 1.24669101
7 H 1.0000 2.08948964 1.24905989 1.91249522
8 C 6.0000 1.44495992 -0.51031781 0.79897730
9 O 8.0000 2.36967636 -1.20526890 1.09751302
10 C 6.0000 0.18414480 -1.03932555 0.08936112
11 C 6.0000 -0.55999709 -0.07137161 -0.37337374
12 N 7.0000 -0.34463110 -2.35430954 0.46441364
13 O 8.0000 0.16671013 -2.91293367 1.40586297
14 O 8.0000 -1.25921580 -2.76348660 -0.21746225
15 H 1.0000 0.32857497 2.79064335 1.03142530
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 749.8736053557
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2869932617 0.1895656169 0.1001742341
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 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 : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37867E-06
Largest S eigenvalue : 5.47922E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.38D-06 1.64D-06 5.48D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Time after variat. SCF: 2768.7
Time prior to 1st pass: 2768.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250246
Stack Space remaining (MW): 62.26 62256748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -714.5726777287 -1.46D+03 3.67D-06 3.35D-07 2801.0
d= 0,ls=0.0,diis 2 -714.5726774917 2.37D-07 2.75D-06 2.83D-06 2832.7
Total DFT energy = -714.572677491678
One electron energy = -2462.024692824236
Coulomb energy = 1086.649617328283
Exchange-Corr. energy = -89.071207351387
Nuclear repulsion energy = 749.873605355662
Numeric. integr. density = 92.000004533995
Total iterative time = 63.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.928423D+01
MO Center= -7.2D-01, 3.3D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552764 3 O s 60 0.464464 3 O s
72 -0.049797 3 O s 68 0.037810 3 O s
43 0.036630 2 N s 101 -0.034471 4 C s
159 0.030761 6 C s
Vector 2 Occ=2.000000D+00 E=-1.928249D+01
MO Center= -1.4D+00, 1.6D+00, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552756 1 O s 2 0.464503 1 O s
14 -0.041638 1 O s 10 0.036447 1 O s
43 0.032327 2 N s
Vector 3 Occ=2.000000D+00 E=-1.927785D+01
MO Center= 1.7D-01, -2.9D+00, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552750 13 O s 331 0.464474 13 O s
343 -0.047861 13 O s 339 0.037403 13 O s
314 0.036163 12 N s
Vector 4 Occ=2.000000D+00 E=-1.927768D+01
MO Center= 2.4D+00, -1.2D+00, 1.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552736 9 O s 215 0.464538 9 O s
223 0.037636 9 O s
Vector 5 Occ=2.000000D+00 E=-1.927547D+01
MO Center= -1.3D+00, -2.8D+00, -2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552756 14 O s 360 0.464513 14 O s
372 -0.041712 14 O s 368 0.035708 14 O s
314 0.026689 12 N s
Vector 6 Occ=2.000000D+00 E=-1.467103D+01
MO Center= -9.1D-01, 2.1D+00, -1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559289 2 N s 31 0.459265 2 N s
39 0.043269 2 N s
Vector 7 Occ=2.000000D+00 E=-1.466713D+01
MO Center= -3.4D-01, -2.4D+00, 4.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.559293 12 N s 302 0.459266 12 N s
310 0.042844 12 N s
Vector 8 Occ=2.000000D+00 E=-1.039441D+01
MO Center= 1.4D+00, -5.1D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565139 8 C s 186 0.455170 8 C s
194 0.054995 8 C s 190 0.025056 8 C s
Vector 9 Occ=2.000000D+00 E=-1.035906D+01
MO Center= -5.1D-01, 1.2D+00, -2.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564813 4 C s 89 0.454443 4 C s
97 0.063189 4 C s 93 0.031143 4 C s
Vector 10 Occ=2.000000D+00 E=-1.035366D+01
MO Center= 1.8D-01, -1.0D+00, 8.8D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.564215 10 C s 244 0.454072 10 C s
252 0.053861 10 C s 272 0.031894 11 C s
248 0.030871 10 C s 273 0.025758 11 C s
Vector 11 Occ=2.000000D+00 E=-1.034340D+01
MO Center= -5.6D-01, -7.3D-02, -3.7D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.563789 11 C s 273 0.453840 11 C s
281 0.053514 11 C s 277 0.035629 11 C s
243 -0.032164 10 C s 159 -0.029331 6 C s
244 -0.025854 10 C s
Vector 12 Occ=2.000000D+00 E=-1.032207D+01
MO Center= 3.6D-01, 1.7D+00, 7.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564814 5 C s 118 0.454723 5 C s
126 0.046114 5 C s 122 0.030991 5 C s
198 0.026052 8 C s
Vector 13 Occ=2.000000D+00 E=-1.030762D+01
MO Center= 1.3D+00, 9.1D-01, 1.2D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564800 6 C s 147 0.454774 6 C s
155 0.048809 6 C s 159 -0.036801 6 C s
101 0.028865 4 C s 151 0.028432 6 C s
Vector 14 Occ=2.000000D+00 E=-1.317170D+00
MO Center= -9.8D-01, 2.3D+00, -1.6D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.400500 2 N s 6 0.262832 1 O s
64 0.263811 3 O s 10 0.145673 1 O s
68 0.145291 3 O s 31 -0.140820 2 N s
39 0.123767 2 N s 30 -0.093414 2 N s
2 -0.090184 1 O s 60 -0.090482 3 O s
Vector 15 Occ=2.000000D+00 E=-1.312414D+00
MO Center= -4.3D-01, -2.6D+00, 5.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.402160 12 N s 335 0.268104 13 O s
364 0.259935 14 O s 339 0.144253 13 O s
368 0.141712 14 O s 302 -0.140955 12 N s
310 0.122781 12 N s 301 -0.093510 12 N s
331 -0.091733 13 O s 360 -0.089044 14 O s
Vector 16 Occ=2.000000D+00 E=-1.156513D+00
MO Center= 2.0D+00, -1.0D+00, 9.8D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.472422 9 O s 223 0.298604 9 O s
190 0.222224 8 C s 215 -0.160754 9 O s
214 -0.104314 9 O s 186 -0.097453 8 C s
220 -0.089225 9 O px 194 0.088184 8 C s
191 0.077448 8 C px 364 -0.069645 14 O s
Vector 17 Occ=2.000000D+00 E=-1.139693D+00
MO Center= -1.0D+00, 2.3D+00, -1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.354107 1 O s 64 -0.354981 3 O s
68 -0.242082 3 O s 10 0.239716 1 O s
37 -0.172886 2 N py 2 -0.120127 1 O s
60 0.120530 3 O s 33 -0.118976 2 N py
38 -0.112983 2 N pz 66 0.086932 3 O py
Vector 18 Occ=2.000000D+00 E=-1.134284D+00
MO Center= -4.0D-01, -2.6D+00, 5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.351713 13 O s 364 -0.350635 14 O s
339 0.230303 13 O s 368 -0.227435 14 O s
309 0.162576 12 N pz 307 0.141249 12 N px
331 -0.118962 13 O s 360 0.118563 14 O s
305 0.112180 12 N pz 303 0.097494 12 N px
Vector 19 Occ=2.000000D+00 E=-9.835180D-01
MO Center= -3.5D-02, 4.7D-01, 3.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.276431 4 C s 277 0.263657 11 C s
248 0.206827 10 C s 122 0.190720 5 C s
151 0.125520 6 C s 89 -0.100056 4 C s
273 -0.096656 11 C s 190 0.090129 8 C s
223 -0.086033 9 O s 219 -0.082479 9 O s
Vector 20 Occ=2.000000D+00 E=-9.001710D-01
MO Center= -1.5D-01, -2.8D-01, 2.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.320104 10 C s 93 -0.208913 4 C s
122 -0.152931 5 C s 308 0.133543 12 N py
364 -0.117791 14 O s 244 -0.114883 10 C s
306 0.114010 12 N s 314 -0.114030 12 N s
335 -0.106743 13 O s 198 0.094346 8 C s
Vector 21 Occ=2.000000D+00 E=-8.630843D-01
MO Center= 4.0D-01, 1.1D+00, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.319206 6 C s 122 0.219180 5 C s
93 -0.165987 4 C s 277 -0.135769 11 C s
35 -0.125980 2 N s 190 0.119897 8 C s
147 -0.117205 6 C s 6 0.115235 1 O s
155 0.111381 6 C s 43 0.105552 2 N s
Vector 22 Occ=2.000000D+00 E=-7.882934D-01
MO Center= -3.0D-01, -3.3D-01, -3.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.256866 11 C s 306 -0.215383 12 N s
250 0.153938 10 C py 335 0.151999 13 O s
35 -0.150271 2 N s 308 -0.142665 12 N py
364 0.137192 14 O s 95 -0.134228 4 C py
339 0.132818 13 O s 314 0.129704 12 N s
Vector 23 Occ=2.000000D+00 E=-7.437396D-01
MO Center= 3.8D-01, 6.9D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.263478 8 C s 122 -0.228961 5 C s
35 0.192858 2 N s 219 -0.147122 9 O s
151 0.136875 6 C s 6 -0.133728 1 O s
223 -0.126214 9 O s 10 -0.114705 1 O s
64 -0.112673 3 O s 126 -0.112956 5 C s
Vector 24 Occ=2.000000D+00 E=-6.738303D-01
MO Center= 2.2D-01, 4.8D-02, 3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.194987 12 N s 248 -0.177757 10 C s
151 0.176808 6 C s 122 -0.171616 5 C s
364 -0.143790 14 O s 256 0.141854 10 C s
368 -0.136796 14 O s 95 -0.134820 4 C py
277 0.131777 11 C s 335 -0.123833 13 O s
Vector 25 Occ=2.000000D+00 E=-6.602446D-01
MO Center= 3.1D-01, 9.3D-02, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.238579 8 C s 277 -0.165940 11 C s
93 0.162316 4 C s 35 -0.154573 2 N s
249 0.146040 10 C px 279 0.135499 11 C py
223 -0.127830 9 O s 219 -0.124541 9 O s
151 -0.121404 6 C s 6 0.119397 1 O s
Vector 26 Occ=2.000000D+00 E=-6.255864D-01
MO Center= -7.1D-01, 1.2D+00, -9.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.217425 3 O s 64 0.201597 3 O s
6 0.192212 1 O s 10 0.188862 1 O s
35 -0.186292 2 N s 38 0.146574 2 N pz
66 0.136534 3 O py 8 -0.131729 1 O py
339 0.127739 13 O s 335 0.126349 13 O s
Vector 27 Occ=2.000000D+00 E=-6.122983D-01
MO Center= -5.3D-01, -1.2D+00, -4.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.202126 14 O s 364 0.196092 14 O s
339 0.147643 13 O s 306 -0.144881 12 N s
367 -0.141406 14 O pz 335 0.138764 13 O s
307 0.130775 12 N px 308 0.131123 12 N py
336 0.128158 13 O px 256 -0.121275 10 C s
Vector 28 Occ=2.000000D+00 E=-6.045803D-01
MO Center= -7.9D-01, 1.5D+00, -1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.274878 2 N px 32 0.173882 2 N px
40 0.169013 2 N px 7 0.150963 1 O px
65 0.149325 3 O px 198 0.143352 8 C s
38 -0.125485 2 N pz 287 0.113539 11 C py
11 0.108230 1 O px 69 0.107814 3 O px
Vector 29 Occ=2.000000D+00 E=-5.991945D-01
MO Center= -3.1D-01, -1.1D+00, 1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.391364 6 C s 101 -0.263049 4 C s
308 -0.193457 12 N py 252 0.164726 10 C s
256 -0.164655 10 C s 103 -0.144128 4 C py
307 0.136340 12 N px 309 -0.135944 12 N pz
338 -0.128358 13 O pz 36 -0.123600 2 N px
Vector 30 Occ=2.000000D+00 E=-5.839479D-01
MO Center= -2.2D-01, 2.0D-01, -1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.215140 8 C s 309 -0.167281 12 N pz
68 -0.164665 3 O s 10 0.150480 1 O s
37 0.142781 2 N py 64 -0.140024 3 O s
66 -0.136425 3 O py 130 -0.134755 5 C s
6 0.129965 1 O s 339 0.128384 13 O s
Vector 31 Occ=2.000000D+00 E=-5.670794D-01
MO Center= -5.8D-01, -6.6D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.274739 6 C s 339 0.195763 13 O s
101 -0.189341 4 C s 368 -0.186208 14 O s
335 0.167104 13 O s 10 -0.165946 1 O s
364 -0.156809 14 O s 309 -0.149599 12 N pz
68 0.145344 3 O s 66 0.135416 3 O py
Vector 32 Occ=2.000000D+00 E=-5.534560D-01
MO Center= 3.6D-01, -1.1D-01, 3.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.138252 9 O py 124 0.128082 5 C py
307 0.124821 12 N px 159 -0.119660 6 C s
368 0.118474 14 O s 256 0.116532 10 C s
10 -0.107379 1 O s 123 -0.106967 5 C px
152 0.107479 6 C px 219 -0.104401 9 O s
Vector 33 Occ=2.000000D+00 E=-5.492438D-01
MO Center= 8.9D-01, 1.5D-01, 5.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.180394 9 O px 219 0.177891 9 O s
223 0.175928 9 O s 192 0.136417 8 C py
216 0.126477 9 O px 224 0.123314 9 O px
124 -0.121594 5 C py 101 -0.105151 4 C s
190 -0.102685 8 C s 389 -0.102072 15 H s
Vector 34 Occ=2.000000D+00 E=-5.098539D-01
MO Center= 1.4D+00, -1.5D-01, 9.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.190020 8 C px 223 -0.169323 9 O s
221 0.166367 9 O py 222 -0.154632 9 O pz
124 -0.128269 5 C py 187 0.124906 8 C px
219 -0.120668 9 O s 154 -0.119881 6 C pz
217 0.115195 9 O py 226 -0.114705 9 O pz
Vector 35 Occ=2.000000D+00 E=-4.906184D-01
MO Center= 1.5D+00, -3.8D-01, 7.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.205275 8 C pz 220 -0.190710 9 O px
222 0.173822 9 O pz 226 0.147407 9 O pz
152 -0.140136 6 C px 224 -0.136195 9 O px
189 0.131837 8 C pz 216 -0.130049 9 O px
197 0.122865 8 C pz 218 0.113957 9 O pz
Vector 36 Occ=2.000000D+00 E=-4.773170D-01
MO Center= 9.3D-01, 1.1D+00, 9.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.165851 7 H s 192 -0.144641 8 C py
389 -0.133803 15 H s 175 0.126390 7 H s
124 -0.125106 5 C py 154 0.119027 6 C pz
256 -0.118115 10 C s 93 0.113443 4 C s
220 -0.110438 9 O px 388 -0.107022 15 H s
Vector 37 Occ=2.000000D+00 E=-4.291802D-01
MO Center= 3.1D-01, 2.6D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.331392 8 C s 130 -0.216778 5 C s
101 0.189675 4 C s 222 0.185575 9 O pz
159 -0.168211 6 C s 94 0.166573 4 C px
226 0.156036 9 O pz 98 0.154380 4 C px
280 -0.139433 11 C pz 102 0.138360 4 C px
Vector 38 Occ=2.000000D+00 E=-3.769949D-01
MO Center= -4.9D-01, 1.3D+00, -6.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.236748 3 O pz 71 0.217744 3 O pz
63 0.161449 3 O pz 9 0.142937 1 O pz
65 0.141590 3 O px 69 0.129073 3 O px
97 -0.124868 4 C s 336 0.116344 13 O px
280 0.115158 11 C pz 13 0.111052 1 O pz
Vector 39 Occ=2.000000D+00 E=-3.735950D-01
MO Center= 9.7D-02, -1.5D+00, 3.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.245066 14 O py 370 0.220133 14 O py
252 -0.213671 10 C s 256 -0.213613 10 C s
159 0.181534 6 C s 221 -0.174788 9 O py
362 0.168210 14 O py 225 -0.153258 9 O py
257 -0.151342 10 C px 281 0.148251 11 C s
Vector 40 Occ=2.000000D+00 E=-3.713557D-01
MO Center= -7.2D-01, 1.7D+00, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.253958 1 O px 11 0.222529 1 O px
65 -0.222635 3 O px 69 -0.198799 3 O px
67 0.179338 3 O pz 3 0.171032 1 O px
71 0.160248 3 O pz 61 -0.149008 3 O px
63 0.121030 3 O pz 126 -0.096570 5 C s
Vector 41 Occ=2.000000D+00 E=-3.645511D-01
MO Center= -4.7D-01, -5.1D-01, -1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.161074 13 O px 367 0.160247 14 O pz
281 0.149701 11 C s 371 0.141840 14 O pz
340 0.138518 13 O px 9 -0.128440 1 O pz
8 0.127166 1 O py 159 0.124514 6 C s
365 -0.120973 14 O px 13 -0.119423 1 O pz
Vector 42 Occ=2.000000D+00 E=-3.618493D-01
MO Center= -7.2D-01, -6.7D-01, -4.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.314310 8 C s 8 0.205492 1 O py
130 -0.204066 5 C s 337 0.203967 13 O py
12 0.188794 1 O py 341 0.183995 13 O py
365 0.174887 14 O px 9 -0.148527 1 O pz
369 0.148895 14 O px 4 0.139551 1 O py
Vector 43 Occ=2.000000D+00 E=-3.529499D-01
MO Center= -5.0D-01, 3.4D-01, -4.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.240486 3 O pz 71 0.220430 3 O pz
8 0.213444 1 O py 336 -0.199113 13 O px
12 0.184996 1 O py 340 -0.173311 13 O px
63 0.163305 3 O pz 4 0.145790 1 O py
337 -0.139284 13 O py 332 -0.135244 13 O px
Vector 44 Occ=2.000000D+00 E=-3.490761D-01
MO Center= 4.0D-01, -2.1D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.187363 9 O py 225 0.165587 9 O py
125 0.139316 5 C pz 8 0.131608 1 O py
154 0.130653 6 C pz 217 0.126288 9 O py
366 0.121550 14 O py 12 0.119902 1 O py
278 0.119347 11 C px 336 0.119881 13 O px
Vector 45 Occ=2.000000D+00 E=-3.407302D-01
MO Center= -4.2D-01, -1.5D+00, 1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.244690 14 O py 370 0.230352 14 O py
367 -0.194341 14 O pz 371 -0.170019 14 O pz
362 0.164973 14 O py 256 -0.161905 10 C s
257 -0.158907 10 C px 341 -0.132823 13 O py
363 -0.132404 14 O pz 337 -0.127461 13 O py
Vector 46 Occ=2.000000D+00 E=-3.109861D-01
MO Center= 4.7D-01, -6.6D-02, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.189270 9 O pz 226 0.168394 9 O pz
94 -0.154551 4 C px 278 -0.149495 11 C px
249 0.134713 10 C px 218 0.127874 9 O pz
98 -0.124385 4 C px 282 -0.119177 11 C px
96 0.116718 4 C pz 100 0.111593 4 C pz
Vector 47 Occ=0.000000D+00 E=-1.929955D-01
MO Center= 7.9D-02, 2.8D-02, 9.9D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.264344 6 C s 314 -0.236405 12 N s
101 -0.197014 4 C s 278 -0.197038 11 C px
281 0.191902 11 C s 282 -0.189433 11 C px
198 -0.161470 8 C s 280 -0.150473 11 C pz
284 -0.137181 11 C pz 104 -0.135548 4 C pz
Vector 48 Occ=0.000000D+00 E=-1.176502D-01
MO Center= -6.3D-01, 5.7D-01, -7.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.362657 6 C s 40 -0.266738 2 N px
257 -0.244957 10 C px 36 -0.243085 2 N px
256 -0.243406 10 C s 69 0.198527 3 O px
11 0.197476 1 O px 284 -0.191832 11 C pz
198 0.189434 8 C s 65 0.177985 3 O px
Vector 49 Occ=0.000000D+00 E=-1.126272D-01
MO Center= 1.9D-01, -5.4D-01, 3.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.499991 8 C s 256 -0.389267 10 C s
159 0.351816 6 C s 130 -0.304335 5 C s
257 -0.226886 10 C px 131 -0.203357 5 C px
259 -0.200664 10 C pz 197 -0.196098 8 C pz
252 -0.189494 10 C s 129 0.173477 5 C pz
Vector 50 Occ=0.000000D+00 E=-4.513808D-02
MO Center= 7.2D-02, -5.2D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.289322 5 C px 255 -0.278583 10 C pz
259 -0.274359 10 C pz 43 0.243875 2 N s
133 -0.227609 5 C pz 162 0.224737 6 C pz
104 0.221032 4 C pz 127 0.221065 5 C px
311 -0.215697 12 N px 158 0.211592 6 C pz
Vector 51 Occ=0.000000D+00 E=-3.543894D-02
MO Center= 3.9D-01, 6.2D-01, 2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.378580 8 C s 101 1.039231 4 C s
159 -0.953995 6 C s 130 -0.895985 5 C s
102 0.715891 4 C px 259 -0.689566 10 C pz
256 -0.648441 10 C s 314 0.620658 12 N s
257 -0.468295 10 C px 178 0.458692 7 H s
Vector 52 Occ=0.000000D+00 E=-1.052234D-02
MO Center= 1.0D+00, 2.3D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.361574 15 H s 178 1.971958 7 H s
132 -1.759457 5 C py 43 -1.424710 2 N s
160 -1.049574 6 C px 104 -0.997637 4 C pz
103 0.953452 4 C py 162 -0.942826 6 C pz
102 -0.804872 4 C px 130 -0.671428 5 C s
Vector 53 Occ=0.000000D+00 E= 1.509395D-02
MO Center= 5.9D-01, 7.9D-01, 5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.616811 2 N s 101 -2.512128 4 C s
103 -2.514406 4 C py 178 2.157881 7 H s
314 2.128478 12 N s 130 -1.883487 5 C s
104 1.348872 4 C pz 285 -1.256752 11 C s
72 -1.164184 3 O s 257 1.113094 10 C px
Vector 54 Occ=0.000000D+00 E= 1.708514D-02
MO Center= 9.2D-01, 8.5D-01, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.399394 6 C s 101 -3.760273 4 C s
391 -3.018751 15 H s 178 2.842027 7 H s
132 2.799460 5 C py 103 -2.740088 4 C py
314 -2.149869 12 N s 160 -2.045098 6 C px
162 -1.909943 6 C pz 258 -1.792204 10 C py
Vector 55 Occ=0.000000D+00 E= 2.641361D-02
MO Center= 6.3D-01, 1.1D+00, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -3.526177 15 H s 178 3.419348 7 H s
159 2.965122 6 C s 132 2.641425 5 C py
256 -2.532076 10 C s 198 2.374706 8 C s
257 -2.347388 10 C px 160 -2.185198 6 C px
43 -1.584348 2 N s 161 -1.498825 6 C py
Vector 56 Occ=0.000000D+00 E= 3.842612D-02
MO Center= 3.5D-01, 8.5D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.515420 5 C pz 161 -1.347110 6 C py
199 -1.288343 8 C px 101 1.228970 4 C s
256 -1.216579 10 C s 198 1.152869 8 C s
257 -1.126533 10 C px 14 0.929826 1 O s
72 0.808242 3 O s 372 -0.782191 14 O s
Vector 57 Occ=0.000000D+00 E= 5.402113D-02
MO Center= 3.5D-02, -2.2D-01, 2.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.091526 8 C s 130 -9.035623 5 C s
258 -4.747305 10 C py 256 -3.481578 10 C s
103 -3.445917 4 C py 104 3.332433 4 C pz
287 3.325032 11 C py 43 3.210287 2 N s
161 3.006310 6 C py 102 2.750303 4 C px
Vector 58 Occ=0.000000D+00 E= 5.515899D-02
MO Center= -6.2D-01, 2.2D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.220097 6 C s 178 -2.380556 7 H s
43 -2.165848 2 N s 101 -2.032154 4 C s
14 1.994937 1 O s 391 1.936603 15 H s
161 1.652844 6 C py 199 1.578334 8 C px
131 -1.565367 5 C px 314 -1.556803 12 N s
Vector 59 Occ=0.000000D+00 E= 6.513065D-02
MO Center= 1.5D+00, 3.4D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.651577 4 C s 159 -10.213214 6 C s
198 7.675543 8 C s 133 4.080162 5 C pz
104 3.909541 4 C pz 131 3.901338 5 C px
199 -3.641989 8 C px 102 3.534264 4 C px
314 -3.190829 12 N s 130 -3.122568 5 C s
Vector 60 Occ=0.000000D+00 E= 7.126732D-02
MO Center= 3.6D-01, 4.2D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.371702 8 C s 256 -7.288696 10 C s
130 -6.886410 5 C s 259 -4.985379 10 C pz
257 -4.404229 10 C px 287 3.789672 11 C py
101 3.423095 4 C s 199 -2.771133 8 C px
285 -2.564188 11 C s 102 2.469379 4 C px
Vector 61 Occ=0.000000D+00 E= 7.931826D-02
MO Center= 4.5D-01, 6.4D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.704589 6 C s 43 -3.324895 2 N s
256 -2.780506 10 C s 161 -2.314486 6 C py
201 -2.309303 8 C pz 102 -2.158214 4 C px
200 -2.120004 8 C py 257 -2.069575 10 C px
72 1.851812 3 O s 14 1.805867 1 O s
Vector 62 Occ=0.000000D+00 E= 9.884344D-02
MO Center= 2.0D-01, 1.1D+00, 5.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.342812 6 C s 132 6.386839 5 C py
391 -5.965434 15 H s 257 -4.601383 10 C px
314 -4.392856 12 N s 287 3.717495 11 C py
201 -3.215782 8 C pz 160 2.983795 6 C px
199 -2.936586 8 C px 286 2.949935 11 C px
Vector 63 Occ=0.000000D+00 E= 1.002506D-01
MO Center= 9.7D-01, 1.0D+00, 6.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.249580 6 C s 256 -8.103581 10 C s
200 -6.308864 8 C py 257 -5.969936 10 C px
178 5.284996 7 H s 259 -4.223514 10 C pz
104 -4.154995 4 C pz 43 -3.997406 2 N s
162 -3.845175 6 C pz 287 3.614975 11 C py
Vector 64 Occ=0.000000D+00 E= 1.030332D-01
MO Center= 9.8D-01, 6.5D-01, 7.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.656094 4 C s 198 3.279122 8 C s
178 -3.210949 7 H s 133 3.020526 5 C pz
131 2.848791 5 C px 200 -2.782243 8 C py
391 -2.315679 15 H s 287 2.072509 11 C py
227 -1.911599 9 O s 259 1.612306 10 C pz
Vector 65 Occ=0.000000D+00 E= 1.125918D-01
MO Center= -8.9D-02, -4.1D-01, 9.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.474753 6 C s 101 -8.231447 4 C s
198 -6.860683 8 C s 103 -5.045570 4 C py
43 4.446909 2 N s 102 -3.845250 4 C px
130 3.764411 5 C s 200 -3.545351 8 C py
372 3.221681 14 O s 133 -3.135865 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.191981D-01
MO Center= 5.8D-01, 6.0D-01, 7.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -11.429735 10 C s 198 11.191006 8 C s
259 -8.649446 10 C pz 314 7.620449 12 N s
257 -7.002710 10 C px 133 5.678191 5 C pz
101 5.298683 4 C s 200 -5.248338 8 C py
287 5.215882 11 C py 162 -5.118474 6 C pz
Vector 67 Occ=0.000000D+00 E= 1.222402D-01
MO Center= 3.4D-01, 3.8D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -3.927959 10 C px 178 3.634977 7 H s
256 -3.629287 10 C s 259 -3.312672 10 C pz
132 3.295714 5 C py 161 -2.998419 6 C py
200 -2.956022 8 C py 314 2.860506 12 N s
288 2.761823 11 C pz 343 -2.583833 13 O s
Vector 68 Occ=0.000000D+00 E= 1.248030D-01
MO Center= 4.7D-02, 3.9D-01, 1.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.457450 4 C s 198 8.452215 8 C s
256 -7.495053 10 C s 259 -6.900149 10 C pz
102 5.191548 4 C px 103 5.157135 4 C py
131 5.026210 5 C px 159 -4.356064 6 C s
200 -4.358609 8 C py 286 -4.073604 11 C px
Vector 69 Occ=0.000000D+00 E= 1.302033D-01
MO Center= 3.9D-01, 3.9D-01, 6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -18.250125 8 C s 159 17.106180 6 C s
101 -14.782295 4 C s 130 12.985721 5 C s
103 -8.745332 4 C py 43 8.542028 2 N s
314 -7.209581 12 N s 258 -5.246212 10 C py
133 -4.640347 5 C pz 131 -4.278601 5 C px
Vector 70 Occ=0.000000D+00 E= 1.333793D-01
MO Center= 8.5D-01, 1.7D+00, 1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.492380 6 C s 132 11.921261 5 C py
101 -9.993255 4 C s 391 -9.278539 15 H s
160 -8.805036 6 C px 178 8.131828 7 H s
198 5.739882 8 C s 102 -5.616222 4 C px
256 -5.555441 10 C s 257 -5.247780 10 C px
Vector 71 Occ=0.000000D+00 E= 1.348436D-01
MO Center= 2.4D-01, 1.5D-02, 5.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 6.003158 6 C py 198 4.565602 8 C s
130 -4.520106 5 C s 43 4.193667 2 N s
201 3.518465 8 C pz 199 3.414078 8 C px
160 -3.259197 6 C px 286 3.120868 11 C px
72 -2.879166 3 O s 101 -2.741116 4 C s
Vector 72 Occ=0.000000D+00 E= 1.454128D-01
MO Center= 1.4D-01, 2.6D-01, 6.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.832618 6 C s 256 -15.678448 10 C s
101 -14.552635 4 C s 198 8.447698 8 C s
314 7.216058 12 N s 257 -6.968918 10 C px
200 -6.740427 8 C py 130 -6.147290 5 C s
131 -5.492831 5 C px 285 -5.032885 11 C s
Vector 73 Occ=0.000000D+00 E= 1.545377D-01
MO Center= 2.4D-01, 8.2D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.499657 6 C s 256 -16.862445 10 C s
198 14.930147 8 C s 200 -10.951731 8 C py
257 -9.047517 10 C px 199 -8.796284 8 C px
130 -6.962319 5 C s 201 -6.805749 8 C pz
131 -5.694353 5 C px 101 -5.436418 4 C s
Vector 74 Occ=0.000000D+00 E= 1.602758D-01
MO Center= 2.6D-01, 4.7D-01, -5.6D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.062307 6 C s 200 -9.632611 8 C py
257 -8.831064 10 C px 256 -8.704513 10 C s
201 -7.527929 8 C pz 72 6.157512 3 O s
45 -5.385883 2 N py 161 -5.115882 6 C py
104 4.827822 4 C pz 130 4.264408 5 C s
Vector 75 Occ=0.000000D+00 E= 1.646827D-01
MO Center= 2.1D-02, -3.8D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.822481 10 C s 159 -10.370666 6 C s
198 -8.883175 8 C s 199 8.690292 8 C px
200 8.696576 8 C py 43 -6.977280 2 N s
314 -6.856845 12 N s 285 6.306086 11 C s
372 5.771827 14 O s 161 5.605311 6 C py
Vector 76 Occ=0.000000D+00 E= 1.696632D-01
MO Center= -2.2D-01, 5.7D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.517215 2 N s 101 -19.583565 4 C s
103 -17.474046 4 C py 257 17.139267 10 C px
198 -15.057625 8 C s 256 13.238086 10 C s
259 11.225003 10 C pz 133 -11.081460 5 C pz
131 -10.375170 5 C px 161 9.401093 6 C py
Vector 77 Occ=0.000000D+00 E= 1.761040D-01
MO Center= -1.6D-01, -1.2D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -20.094421 6 C s 101 18.538020 4 C s
104 12.873664 4 C pz 131 12.683397 5 C px
314 12.368148 12 N s 43 9.457127 2 N s
133 9.214827 5 C pz 160 7.947456 6 C px
161 -7.523093 6 C py 258 6.068824 10 C py
Vector 78 Occ=0.000000D+00 E= 1.835681D-01
MO Center= -3.5D-01, -9.5D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 50.871200 8 C s 130 -35.006053 5 C s
256 -18.011525 10 C s 257 -13.132506 10 C px
104 12.837706 4 C pz 43 11.965030 2 N s
259 -11.222199 10 C pz 101 10.511137 4 C s
287 8.770797 11 C py 285 -8.521598 11 C s
Vector 79 Occ=0.000000D+00 E= 1.867267D-01
MO Center= 1.4D-01, -3.6D-02, -3.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.620406 8 C s 130 -22.777763 5 C s
314 -15.537099 12 N s 101 13.058105 4 C s
258 -13.086871 10 C py 159 -11.548432 6 C s
287 9.611727 11 C py 257 -7.932567 10 C px
343 6.602240 13 O s 104 6.091820 4 C pz
Vector 80 Occ=0.000000D+00 E= 1.920871D-01
MO Center= 3.8D-01, 2.8D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 64.275783 6 C s 101 -48.635671 4 C s
131 -24.586765 5 C px 103 -20.181050 4 C py
104 -19.623833 4 C pz 133 -16.554228 5 C pz
161 15.358176 6 C py 256 -15.065545 10 C s
160 -14.864122 6 C px 130 -14.292707 5 C s
Vector 81 Occ=0.000000D+00 E= 1.991451D-01
MO Center= -6.1D-02, 2.8D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -15.902346 8 C s 130 14.653446 5 C s
161 -14.503109 6 C py 133 10.470386 5 C pz
101 9.310519 4 C s 131 9.058590 5 C px
200 -8.807231 8 C py 160 8.250157 6 C px
314 -6.518181 12 N s 199 -5.863281 8 C px
Vector 82 Occ=0.000000D+00 E= 2.004148D-01
MO Center= 1.8D-01, 6.2D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.307975 6 C s 198 33.508761 8 C s
130 -21.961380 5 C s 101 -18.878309 4 C s
256 -16.096263 10 C s 131 -15.014079 5 C px
257 -13.693046 10 C px 161 12.921130 6 C py
133 -11.611385 5 C pz 259 -9.082861 10 C pz
Vector 83 Occ=0.000000D+00 E= 2.057902D-01
MO Center= 9.8D-01, -2.3D-02, 5.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 40.398989 6 C py 130 -31.043958 5 C s
198 31.143473 8 C s 200 28.181114 8 C py
256 27.091076 10 C s 257 22.256125 10 C px
131 -20.011107 5 C px 133 -17.957859 5 C pz
160 -17.834660 6 C px 201 17.383268 8 C pz
Vector 84 Occ=0.000000D+00 E= 2.100550D-01
MO Center= -7.2D-01, 2.8D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.680205 8 C s 130 -17.837118 5 C s
161 15.016777 6 C py 131 -11.184196 5 C px
43 10.862379 2 N s 101 -8.008908 4 C s
200 8.004261 8 C py 201 6.665427 8 C pz
259 -6.000191 10 C pz 160 -5.718345 6 C px
Vector 85 Occ=0.000000D+00 E= 2.210926D-01
MO Center= 3.1D-02, -9.0D-01, 9.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.142309 10 C s 257 16.702351 10 C px
259 14.059357 10 C pz 314 -12.200477 12 N s
161 11.894009 6 C py 200 11.270129 8 C py
103 -8.389810 4 C py 159 -8.333898 6 C s
343 8.223263 13 O s 315 -7.737916 12 N px
Vector 86 Occ=0.000000D+00 E= 2.338540D-01
MO Center= -2.1D-01, 8.7D-03, 2.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.940551 6 C s 101 -22.958373 4 C s
198 -14.192613 8 C s 256 -13.300478 10 C s
130 11.667797 5 C s 200 -9.617367 8 C py
102 -9.522001 4 C px 257 -9.280081 10 C px
161 -9.102990 6 C py 104 -8.516452 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.446701D-01
MO Center= -7.0D-01, 6.9D-01, -9.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 17.546917 6 C py 256 15.793867 10 C s
101 -15.267643 4 C s 131 -14.847521 5 C px
133 -14.519253 5 C pz 287 -12.105010 11 C py
257 11.401766 10 C px 200 11.290564 8 C py
314 -9.462941 12 N s 199 7.208817 8 C px
Vector 88 Occ=0.000000D+00 E= 2.462679D-01
MO Center= 1.7D-02, 9.5D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.643709 6 C s 101 -33.389709 4 C s
43 15.962458 2 N s 131 -13.627269 5 C px
133 -12.654253 5 C pz 103 -11.383612 4 C py
161 8.731025 6 C py 102 -7.938917 4 C px
256 -7.754177 10 C s 160 -7.608239 6 C px
Vector 89 Occ=0.000000D+00 E= 2.514985D-01
MO Center= -2.0D-01, -2.5D-01, -5.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.330510 6 C s 256 -28.191531 10 C s
257 -17.507835 10 C px 198 17.412764 8 C s
101 -13.885216 4 C s 200 -13.010963 8 C py
287 11.191257 11 C py 132 9.178515 5 C py
259 -8.994662 10 C pz 314 8.587207 12 N s
Vector 90 Occ=0.000000D+00 E= 2.591222D-01
MO Center= -2.7D-01, 1.2D+00, 3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.397036 12 N s 132 -10.304246 5 C py
256 -10.319535 10 C s 159 8.064967 6 C s
391 7.881775 15 H s 101 -6.578058 4 C s
198 -6.222096 8 C s 259 -6.066783 10 C pz
285 -5.969198 11 C s 43 5.832090 2 N s
Vector 91 Occ=0.000000D+00 E= 2.674997D-01
MO Center= 1.6D+00, -8.1D-01, 6.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.346934 8 C s 159 15.435979 6 C s
130 -14.891418 5 C s 101 -11.487673 4 C s
161 10.555770 6 C py 131 -10.128240 5 C px
133 -6.869639 5 C pz 317 6.261748 12 N pz
259 -6.203215 10 C pz 160 -5.857693 6 C px
Vector 92 Occ=0.000000D+00 E= 2.757696D-01
MO Center= -3.7D-01, 4.3D-01, -1.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.040757 4 C s 257 -17.937614 10 C px
256 -16.810504 10 C s 161 -16.216143 6 C py
133 15.132309 5 C pz 200 -14.980244 8 C py
103 13.092133 4 C py 131 12.796480 5 C px
259 -10.993424 10 C pz 199 -9.015996 8 C px
Vector 93 Occ=0.000000D+00 E= 2.828810D-01
MO Center= 1.5D-02, 4.8D-01, -4.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 16.514984 10 C s 161 15.072003 6 C py
259 14.508490 10 C pz 314 -13.689257 12 N s
103 -12.290154 4 C py 131 -12.304876 5 C px
133 -10.249445 5 C pz 200 9.912689 8 C py
258 -8.862196 10 C py 257 8.219517 10 C px
Vector 94 Occ=0.000000D+00 E= 2.898683D-01
MO Center= 6.5D-01, -4.2D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 13.420355 8 C py 160 -12.098510 6 C px
103 -9.004122 4 C py 130 -7.951706 5 C s
101 -7.575570 4 C s 258 -6.993515 10 C py
43 6.597436 2 N s 132 6.146301 5 C py
257 6.152326 10 C px 198 5.926980 8 C s
Vector 95 Occ=0.000000D+00 E= 2.937583D-01
MO Center= -1.6D-01, 2.2D-01, 5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 23.974343 6 C py 130 -16.315651 5 C s
133 -14.915332 5 C pz 256 14.899575 10 C s
200 14.732881 8 C py 198 13.346609 8 C s
131 -12.454926 5 C px 160 -11.032855 6 C px
257 10.780148 10 C px 101 -9.589395 4 C s
Vector 96 Occ=0.000000D+00 E= 2.968241D-01
MO Center= 4.7D-01, -2.8D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.145114 6 C s 104 9.593101 4 C pz
101 8.203543 4 C s 160 5.893625 6 C px
131 5.406500 5 C px 162 4.977179 6 C pz
43 4.906181 2 N s 46 -4.633520 2 N pz
314 4.379439 12 N s 178 -4.181334 7 H s
Vector 97 Occ=0.000000D+00 E= 3.010832D-01
MO Center= -1.3D-02, 7.3D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.793193 12 N s 159 6.438023 6 C s
256 -5.609303 10 C s 287 5.522695 11 C py
101 -5.028807 4 C s 160 -4.484201 6 C px
198 -4.413857 8 C s 194 -4.357053 8 C s
103 -4.097365 4 C py 43 -4.026114 2 N s
Vector 98 Occ=0.000000D+00 E= 3.063276D-01
MO Center= -6.9D-01, 5.5D-01, -6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.443654 8 C s 101 23.886434 4 C s
159 -21.437466 6 C s 130 -16.000644 5 C s
103 14.691959 4 C py 102 12.005091 4 C px
45 -9.378561 2 N py 257 -8.780839 10 C px
44 -8.184534 2 N px 259 -7.935446 10 C pz
Vector 99 Occ=0.000000D+00 E= 3.115312D-01
MO Center= -2.0D-01, -3.5D-01, 1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.977409 8 C s 130 -17.836540 5 C s
161 13.015755 6 C py 314 10.138235 12 N s
102 8.962030 4 C px 200 8.632989 8 C py
43 -8.148408 2 N s 159 -7.399052 6 C s
131 -7.087255 5 C px 287 6.812188 11 C py
Vector 100 Occ=0.000000D+00 E= 3.184168D-01
MO Center= 9.5D-02, 8.2D-02, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.943601 4 C s 159 -38.580925 6 C s
131 21.326204 5 C px 161 -17.334215 6 C py
104 16.803849 4 C pz 133 15.997554 5 C pz
103 11.811236 4 C py 160 10.007225 6 C px
257 -8.605336 10 C px 287 8.576684 11 C py
Vector 101 Occ=0.000000D+00 E= 3.273506D-01
MO Center= 5.8D-01, -7.5D-01, 6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.267959 8 C s 159 27.829666 6 C s
130 -22.496260 5 C s 101 -16.595948 4 C s
256 -14.912823 10 C s 160 -12.770496 6 C px
161 11.689383 6 C py 131 -11.352758 5 C px
132 10.406954 5 C py 257 -9.267413 10 C px
Vector 102 Occ=0.000000D+00 E= 3.359214D-01
MO Center= 5.3D-01, -1.2D-01, -1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.562267 6 C s 101 -14.184670 4 C s
198 13.628036 8 C s 130 -11.750237 5 C s
131 -11.608756 5 C px 161 9.180344 6 C py
103 -8.670553 4 C py 133 -7.369079 5 C pz
104 -7.168305 4 C pz 160 -6.677911 6 C px
Vector 103 Occ=0.000000D+00 E= 3.392403D-01
MO Center= 7.0D-04, 6.8D-01, 7.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.529346 6 C s 101 -11.717822 4 C s
287 -8.961102 11 C py 288 8.651933 11 C pz
45 -7.801617 2 N py 259 -7.650680 10 C pz
132 6.214468 5 C py 258 5.900673 10 C py
104 -5.464974 4 C pz 257 -5.400191 10 C px
Vector 104 Occ=0.000000D+00 E= 3.399867D-01
MO Center= 1.0D+00, -6.5D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -7.424805 8 C pz 259 6.999971 10 C pz
104 6.830541 4 C pz 288 -6.389058 11 C pz
159 -5.680730 6 C s 199 -5.669824 8 C px
317 -5.632861 12 N pz 101 5.123912 4 C s
161 -5.146312 6 C py 198 5.146251 8 C s
Vector 105 Occ=0.000000D+00 E= 3.495753D-01
MO Center= -1.5D-01, -5.6D-01, 1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 45.408651 6 C s 101 -25.606655 4 C s
256 -16.351139 10 C s 257 -16.175554 10 C px
103 -10.571461 4 C py 131 -10.290764 5 C px
132 10.183291 5 C py 102 -9.737991 4 C px
104 -9.375039 4 C pz 315 9.033995 12 N px
Vector 106 Occ=0.000000D+00 E= 3.565076D-01
MO Center= -2.6D-02, -1.7D+00, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.236262 6 C s 257 -16.609527 10 C px
101 -15.908485 4 C s 256 -15.532521 10 C s
198 14.670705 8 C s 130 -10.942358 5 C s
104 -10.552333 4 C pz 259 -8.799025 10 C pz
288 7.969316 11 C pz 131 -7.142738 5 C px
Vector 107 Occ=0.000000D+00 E= 3.627109D-01
MO Center= 2.2D-02, -6.7D-01, -2.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 30.883535 10 C s 257 24.149868 10 C px
200 20.852946 8 C py 259 19.382359 10 C pz
198 -17.900819 8 C s 103 -17.528271 4 C py
101 -14.157598 4 C s 161 13.664550 6 C py
199 13.057792 8 C px 201 10.697878 8 C pz
Vector 108 Occ=0.000000D+00 E= 3.764777D-01
MO Center= 1.4D-01, 7.3D-01, -1.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -14.591772 10 C s 43 14.260320 2 N s
101 12.826440 4 C s 257 -12.101791 10 C px
161 -11.741735 6 C py 200 -10.709024 8 C py
104 8.321870 4 C pz 133 8.206259 5 C pz
131 8.145553 5 C px 201 -8.153428 8 C pz
Vector 109 Occ=0.000000D+00 E= 3.808000D-01
MO Center= 1.9D-01, -9.2D-01, 5.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.575052 8 C s 101 21.039066 4 C s
256 -14.045558 10 C s 159 -13.891836 6 C s
130 -12.029540 5 C s 104 11.419021 4 C pz
257 -11.136254 10 C px 133 10.506338 5 C pz
131 9.324670 5 C px 102 9.028991 4 C px
Vector 110 Occ=0.000000D+00 E= 3.854078D-01
MO Center= 6.1D-02, -7.6D-01, 4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 24.849082 12 N s 198 -22.532542 8 C s
43 -17.479233 2 N s 200 -17.444421 8 C py
130 17.149411 5 C s 161 -12.765138 6 C py
256 -10.769829 10 C s 258 10.626132 10 C py
372 -10.527364 14 O s 132 -9.531721 5 C py
Vector 111 Occ=0.000000D+00 E= 3.869800D-01
MO Center= -3.1D-01, -6.0D-01, 1.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.622251 4 C s 161 -12.088177 6 C py
131 11.169347 5 C px 159 -11.082833 6 C s
133 10.766679 5 C pz 256 -9.791029 10 C s
314 -9.574063 12 N s 198 8.346214 8 C s
199 -8.125900 8 C px 104 7.285170 4 C pz
Vector 112 Occ=0.000000D+00 E= 3.951725D-01
MO Center= 3.0D-01, -1.5D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 23.857710 12 N s 198 20.020978 8 C s
130 -14.542279 5 C s 256 -12.230436 10 C s
259 -12.007332 10 C pz 343 -11.931945 13 O s
258 6.545713 10 C py 199 -5.558097 8 C px
317 5.507002 12 N pz 285 -5.281143 11 C s
Vector 113 Occ=0.000000D+00 E= 4.019024D-01
MO Center= -3.6D-01, 8.9D-01, -4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.128370 2 N s 101 -14.846130 4 C s
14 -11.699590 1 O s 133 -9.444146 5 C pz
161 9.345197 6 C py 159 7.903434 6 C s
131 -7.862547 5 C px 287 -7.303877 11 C py
314 6.671411 12 N s 281 -6.017631 11 C s
Vector 114 Occ=0.000000D+00 E= 4.169693D-01
MO Center= 1.5D-01, 6.9D-01, -3.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 44.029611 6 C s 43 28.569157 2 N s
101 -27.253438 4 C s 256 -26.260680 10 C s
314 25.621176 12 N s 200 -14.379974 8 C py
72 -11.094178 3 O s 259 -10.865011 10 C pz
103 -9.751665 4 C py 257 -8.884443 10 C px
Vector 115 Occ=0.000000D+00 E= 4.278808D-01
MO Center= 4.5D-01, 5.6D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.788792 6 C s 101 -13.008754 4 C s
256 -12.798484 10 C s 257 -8.647646 10 C px
194 -8.583108 8 C s 200 -7.299309 8 C py
372 6.312165 14 O s 72 -4.782409 3 O s
43 4.756657 2 N s 131 -4.728351 5 C px
Vector 116 Occ=0.000000D+00 E= 4.326424D-01
MO Center= 5.3D-02, -4.2D-01, 1.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.806427 6 C s 101 -16.830910 4 C s
131 -11.192056 5 C px 281 -9.819951 11 C s
103 -8.349065 4 C py 133 -8.299699 5 C pz
372 -8.337056 14 O s 198 7.745864 8 C s
161 7.360513 6 C py 256 -6.452349 10 C s
Vector 117 Occ=0.000000D+00 E= 4.424944D-01
MO Center= 1.4D-01, 5.4D-01, 5.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.777992 6 C s 198 7.885154 8 C s
281 7.657797 11 C s 126 7.140438 5 C s
155 -5.871443 6 C s 343 4.738262 13 O s
101 -4.656904 4 C s 288 4.124428 11 C pz
104 -3.983846 4 C pz 130 -3.923607 5 C s
Vector 118 Occ=0.000000D+00 E= 4.706367D-01
MO Center= 3.8D-01, 7.0D-01, 4.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.185049 2 N s 252 13.249579 10 C s
256 10.510635 10 C s 198 -10.344485 8 C s
97 -9.058814 4 C s 14 -8.386873 1 O s
257 8.392113 10 C px 200 7.720080 8 C py
199 6.894496 8 C px 126 -6.605197 5 C s
Vector 119 Occ=0.000000D+00 E= 4.839126D-01
MO Center= -6.6D-02, 1.1D+00, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.902503 3 O s 14 -13.779659 1 O s
45 -12.468090 2 N py 198 12.092872 8 C s
101 11.168619 4 C s 314 -10.212435 12 N s
103 9.650975 4 C py 46 -8.184044 2 N pz
257 -8.199569 10 C px 252 -7.252854 10 C s
Vector 120 Occ=0.000000D+00 E= 4.888309D-01
MO Center= -1.5D-01, -2.7D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 17.790611 13 O s 159 -14.740238 6 C s
314 -11.604971 12 N s 72 11.253381 3 O s
372 -10.497508 14 O s 315 -10.379768 12 N px
317 -10.140870 12 N pz 256 9.480318 10 C s
43 -8.846488 2 N s 101 7.481683 4 C s
Vector 121 Occ=0.000000D+00 E= 5.011510D-01
MO Center= -2.9D-02, 6.9D-01, 3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.190340 3 O s 45 -13.757207 2 N py
343 -13.466655 13 O s 103 13.167393 4 C py
14 -12.086663 1 O s 256 -9.824508 10 C s
259 -9.693654 10 C pz 101 9.515744 4 C s
372 9.306088 14 O s 257 -8.926789 10 C px
Vector 122 Occ=0.000000D+00 E= 5.042014D-01
MO Center= 2.1D-01, -6.9D-02, 3.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -8.774456 14 O s 159 8.497556 6 C s
161 -8.481076 6 C py 198 -8.329881 8 C s
256 -7.750418 10 C s 314 7.376124 12 N s
101 -5.970924 4 C s 200 -5.630206 8 C py
72 -5.317919 3 O s 43 5.198364 2 N s
Vector 123 Occ=0.000000D+00 E= 5.139264D-01
MO Center= -4.4D-01, -4.0D-01, -1.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.081367 6 C s 198 16.681087 8 C s
372 16.075417 14 O s 130 -13.707527 5 C s
256 -11.745686 10 C s 101 -11.666773 4 C s
257 -9.717454 10 C px 317 9.754681 12 N pz
343 -9.671747 13 O s 315 9.546932 12 N px
Vector 124 Occ=0.000000D+00 E= 5.173757D-01
MO Center= 2.6D-01, 8.7D-01, 3.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.016012 6 C s 103 -12.136958 4 C py
101 -11.125325 4 C s 72 -10.885667 3 O s
45 10.113923 2 N py 314 -9.977251 12 N s
343 8.653545 13 O s 14 7.833839 1 O s
97 -7.246273 4 C s 259 7.139199 10 C pz
Vector 125 Occ=0.000000D+00 E= 5.377681D-01
MO Center= 1.2D-01, 1.9D-01, 2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.280457 10 C s 257 17.385297 10 C px
198 -15.845540 8 C s 159 -14.454844 6 C s
259 12.144289 10 C pz 343 10.660342 13 O s
126 -10.234765 5 C s 200 9.831623 8 C py
161 9.564856 6 C py 281 8.329206 11 C s
Vector 126 Occ=0.000000D+00 E= 5.410933D-01
MO Center= -3.0D-01, 1.8D-02, -2.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.990632 8 C s 130 -13.751569 5 C s
159 -12.446168 6 C s 14 -11.951731 1 O s
101 10.784265 4 C s 45 -10.649744 2 N py
43 9.354711 2 N s 155 9.301391 6 C s
281 8.846504 11 C s 72 7.778621 3 O s
Vector 127 Occ=0.000000D+00 E= 5.454053D-01
MO Center= 1.2D-01, 4.0D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.400227 2 N s 198 -9.216642 8 C s
72 -8.914706 3 O s 257 7.648867 10 C px
103 -7.014226 4 C py 372 -6.975025 14 O s
252 -6.724863 10 C s 259 5.523723 10 C pz
314 5.367186 12 N s 101 -5.337166 4 C s
Vector 128 Occ=0.000000D+00 E= 5.564596D-01
MO Center= 3.1D-01, 7.1D-01, 3.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.866404 6 C s 43 12.905610 2 N s
97 -12.685845 4 C s 161 12.114503 6 C py
130 -9.791280 5 C s 198 9.476906 8 C s
200 9.079138 8 C py 257 8.905579 10 C px
256 8.601836 10 C s 126 8.437440 5 C s
Vector 129 Occ=0.000000D+00 E= 5.588961D-01
MO Center= -3.0D-01, -2.9D-01, -4.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 24.231636 8 C s 130 -19.489495 5 C s
372 11.090591 14 O s 161 11.023447 6 C py
343 -10.960231 13 O s 43 10.385563 2 N s
317 10.036356 12 N pz 14 -8.094249 1 O s
259 -7.926814 10 C pz 200 7.540443 8 C py
Vector 130 Occ=0.000000D+00 E= 5.717604D-01
MO Center= 5.7D-01, 8.8D-01, 7.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.326396 10 C s 161 9.158518 6 C py
257 7.358996 10 C px 200 7.286382 8 C py
259 6.658866 10 C pz 199 6.391280 8 C px
133 -6.283704 5 C pz 287 -6.099857 11 C py
159 -5.290145 6 C s 160 -5.174034 6 C px
Vector 131 Occ=0.000000D+00 E= 5.884231D-01
MO Center= -1.9D-01, 8.3D-01, 2.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.384776 2 N s 159 11.410274 6 C s
256 -7.512987 10 C s 97 -7.156750 4 C s
103 -6.670740 4 C py 132 6.507000 5 C py
14 -6.176723 1 O s 252 -5.310473 10 C s
257 -5.129762 10 C px 101 -5.039470 4 C s
Vector 132 Occ=0.000000D+00 E= 5.926751D-01
MO Center= 7.9D-01, 8.8D-02, 4.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.401507 6 C s 101 -8.472222 4 C s
256 -6.666095 10 C s 200 -5.231972 8 C py
343 4.983906 13 O s 372 -4.060320 14 O s
162 -3.805484 6 C pz 315 -3.676853 12 N px
104 -3.057571 4 C pz 390 2.875810 15 H s
Vector 133 Occ=0.000000D+00 E= 6.046158D-01
MO Center= 4.2D-01, 4.1D-01, 6.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.335632 12 N s 194 8.756601 8 C s
132 -8.216246 5 C py 343 -8.023755 13 O s
126 -7.770026 5 C s 258 7.181865 10 C py
72 7.061479 3 O s 155 -6.735689 6 C s
159 -6.544990 6 C s 198 -6.426573 8 C s
Vector 134 Occ=0.000000D+00 E= 6.180528D-01
MO Center= 4.4D-01, 1.4D-01, 2.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.111159 6 C s 314 11.462623 12 N s
194 11.261671 8 C s 101 -11.042076 4 C s
43 9.644242 2 N s 256 -8.965115 10 C s
343 -6.828653 13 O s 259 -6.528697 10 C pz
155 -6.404425 6 C s 252 -6.134346 10 C s
Vector 135 Occ=0.000000D+00 E= 6.306194D-01
MO Center= 6.7D-01, 8.3D-01, 4.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.342430 5 C s 314 -8.213669 12 N s
198 -7.828159 8 C s 160 6.084029 6 C px
343 5.531768 13 O s 101 4.654860 4 C s
97 4.398052 4 C s 259 4.412713 10 C pz
317 -3.795489 12 N pz 256 3.746965 10 C s
Vector 136 Occ=0.000000D+00 E= 6.446850D-01
MO Center= 9.1D-01, 1.1D+00, 1.0D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.310002 6 C s 101 -16.021752 4 C s
132 10.420358 5 C py 160 -8.850810 6 C px
155 -8.770441 6 C s 162 -8.368378 6 C pz
256 -7.917596 10 C s 102 -7.688362 4 C px
103 -7.591182 4 C py 104 -7.263426 4 C pz
Vector 137 Occ=0.000000D+00 E= 6.556193D-01
MO Center= 1.3D-01, -4.3D-03, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.744295 12 N s 252 -9.011264 10 C s
256 -6.735028 10 C s 343 -6.583068 13 O s
132 -5.978722 5 C py 103 5.445632 4 C py
97 -4.792419 4 C s 131 4.156057 5 C px
254 4.023629 10 C py 259 -3.823422 10 C pz
Vector 138 Occ=0.000000D+00 E= 6.664120D-01
MO Center= 1.2D+00, 5.9D-02, 8.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.700141 8 C s 43 9.602542 2 N s
281 9.510488 11 C s 194 9.346883 8 C s
126 8.683756 5 C s 159 -8.545664 6 C s
130 -7.698951 5 C s 101 7.064023 4 C s
155 -6.396786 6 C s 227 -6.347802 9 O s
Vector 139 Occ=0.000000D+00 E= 6.757440D-01
MO Center= 2.0D-01, 9.3D-01, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.388646 4 C s 198 17.093223 8 C s
43 -14.556509 2 N s 130 -10.474879 5 C s
281 -8.074014 11 C s 287 7.009815 11 C py
155 -5.886642 6 C s 314 5.654175 12 N s
14 5.069585 1 O s 256 -4.815384 10 C s
Vector 140 Occ=0.000000D+00 E= 6.959549D-01
MO Center= 3.2D-01, 3.1D-01, 5.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.778513 8 C s 252 -10.283091 10 C s
281 9.428176 11 C s 161 -9.227784 6 C py
126 -9.061005 5 C s 198 -8.158035 8 C s
130 6.478957 5 C s 131 6.507763 5 C px
101 6.012603 4 C s 256 -5.554425 10 C s
Vector 141 Occ=0.000000D+00 E= 7.112061D-01
MO Center= 4.9D-02, 6.5D-01, 2.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.551461 6 C s 101 -16.554141 4 C s
194 -10.690743 8 C s 131 -8.640265 5 C px
97 8.175230 4 C s 126 -7.586508 5 C s
130 -7.621597 5 C s 198 7.275339 8 C s
160 -7.150839 6 C px 161 7.013139 6 C py
Vector 142 Occ=0.000000D+00 E= 7.154531D-01
MO Center= 9.8D-02, -5.2D-02, 4.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.113819 5 C s 97 -12.032822 4 C s
252 -11.599494 10 C s 155 -9.194329 6 C s
101 -8.703930 4 C s 161 7.886538 6 C py
194 7.795837 8 C s 281 7.701338 11 C s
256 7.123276 10 C s 131 -6.173894 5 C px
Vector 143 Occ=0.000000D+00 E= 7.282636D-01
MO Center= 3.3D-01, 2.0D-01, 2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.243795 10 C s 256 14.492759 10 C s
281 -11.338511 11 C s 198 -10.422830 8 C s
314 -10.312182 12 N s 159 -9.773154 6 C s
257 7.044094 10 C px 155 -6.398280 6 C s
259 6.397909 10 C pz 196 6.309144 8 C py
Vector 144 Occ=0.000000D+00 E= 7.464916D-01
MO Center= -3.3D-01, -6.8D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.451485 10 C s 198 -12.229990 8 C s
97 11.248524 4 C s 310 10.058646 12 N s
159 -9.660062 6 C s 257 8.982850 10 C px
281 -8.755062 11 C s 259 7.927173 10 C pz
130 7.161576 5 C s 314 -6.971542 12 N s
Vector 145 Occ=0.000000D+00 E= 7.521621D-01
MO Center= 1.6D-01, 8.5D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.295648 6 C s 39 9.610168 2 N s
101 8.033628 4 C s 198 -7.305089 8 C s
155 7.129518 6 C s 126 -6.910157 5 C s
281 -6.208945 11 C s 130 5.914089 5 C s
310 5.732665 12 N s 161 -5.223659 6 C py
Vector 146 Occ=0.000000D+00 E= 7.772980D-01
MO Center= 1.3D-01, 9.6D-02, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.838261 8 C s 281 -6.435110 11 C s
314 5.423540 12 N s 310 -5.008577 12 N s
39 -4.903429 2 N s 227 -4.287479 9 O s
126 3.543852 5 C s 256 -2.804604 10 C s
198 2.769075 8 C s 99 -2.607453 4 C py
Vector 147 Occ=0.000000D+00 E= 7.792260D-01
MO Center= 5.0D-02, 3.5D-01, 3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 23.995602 11 C s 97 -14.198366 4 C s
252 -9.999522 10 C s 155 -9.396476 6 C s
257 8.376674 10 C px 159 -6.914670 6 C s
256 6.919670 10 C s 99 6.403016 4 C py
43 6.033289 2 N s 194 5.782916 8 C s
Vector 148 Occ=0.000000D+00 E= 7.970256D-01
MO Center= -1.5D-01, 6.4D-02, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 13.615854 10 C s 283 12.753469 11 C py
99 10.255345 4 C py 97 -8.350062 4 C s
198 8.124482 8 C s 253 -6.236649 10 C px
126 -5.089258 5 C s 282 -5.094639 11 C px
257 -4.870378 10 C px 255 -4.770889 10 C pz
Vector 149 Occ=0.000000D+00 E= 8.067124D-01
MO Center= 7.9D-01, -1.1D-03, 4.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.325139 6 C s 198 10.492468 8 C s
97 -9.669678 4 C s 253 -9.479698 10 C px
283 9.315675 11 C py 130 -9.095413 5 C s
101 -8.820605 4 C s 161 7.064481 6 C py
195 -6.938730 8 C px 281 6.717906 11 C s
Vector 150 Occ=0.000000D+00 E= 8.370596D-01
MO Center= -7.3D-01, 1.9D+00, -1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.269093 6 C s 101 -7.963624 4 C s
198 -7.557855 8 C s 102 -6.764234 4 C px
130 4.805902 5 C s 44 4.357314 2 N px
43 3.613102 2 N s 161 -3.419991 6 C py
97 -2.672834 4 C s 283 2.631948 11 C py
Vector 151 Occ=0.000000D+00 E= 8.455391D-01
MO Center= 3.7D-01, -6.8D-01, 3.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.104597 4 C s 198 10.957950 8 C s
256 -9.187865 10 C s 103 7.663267 4 C py
257 -7.698816 10 C px 314 6.831219 12 N s
131 6.433849 5 C px 159 -6.379971 6 C s
133 6.218530 5 C pz 227 -5.501557 9 O s
Vector 152 Occ=0.000000D+00 E= 8.503012D-01
MO Center= 3.9D-02, -1.3D+00, 2.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.777489 6 C s 198 -6.638901 8 C s
252 -6.319749 10 C s 101 -5.719377 4 C s
130 5.178601 5 C s 254 -4.966694 10 C py
281 4.649073 11 C s 287 -4.157316 11 C py
104 -4.071623 4 C pz 196 3.977766 8 C py
Vector 153 Occ=0.000000D+00 E= 8.796746D-01
MO Center= -2.4D-01, -6.3D-01, 1.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.193093 4 C s 252 -6.485026 10 C s
310 6.404149 12 N s 39 -6.315481 2 N s
314 -6.203814 12 N s 159 5.500536 6 C s
254 4.368812 10 C py 312 4.380361 12 N py
281 -4.001538 11 C s 101 -3.705926 4 C s
Vector 154 Occ=0.000000D+00 E= 8.833708D-01
MO Center= -5.3D-01, 1.2D+00, -6.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.237813 6 C s 43 14.292012 2 N s
101 -11.011543 4 C s 97 10.232411 4 C s
314 7.831039 12 N s 256 -7.347130 10 C s
14 -5.688824 1 O s 281 -5.470345 11 C s
126 -4.255877 5 C s 39 -4.174319 2 N s
Vector 155 Occ=0.000000D+00 E= 8.934344D-01
MO Center= 3.9D-01, 1.5D-01, 2.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.331177 11 C s 126 9.737751 5 C s
97 -9.575825 4 C s 159 -8.935209 6 C s
314 -7.944820 12 N s 194 7.745838 8 C s
155 -7.643659 6 C s 101 7.480392 4 C s
128 -4.448049 5 C py 160 4.437835 6 C px
Vector 156 Occ=0.000000D+00 E= 9.052680D-01
MO Center= 2.5D-01, -2.3D-01, 3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.030743 12 N s 159 6.371977 6 C s
155 -5.272290 6 C s 126 4.939473 5 C s
256 -4.611675 10 C s 196 4.538868 8 C py
39 -4.208668 2 N s 223 3.958101 9 O s
372 -3.895224 14 O s 343 -3.303231 13 O s
Vector 157 Occ=0.000000D+00 E= 9.392493D-01
MO Center= 1.9D-01, 7.0D-01, 4.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.683245 4 C s 39 -7.923666 2 N s
252 -7.026588 10 C s 283 -6.239035 11 C py
310 5.362948 12 N s 281 -4.767518 11 C s
43 -4.547478 2 N s 100 -4.124275 4 C pz
101 -3.534779 4 C s 68 2.765296 3 O s
Vector 158 Occ=0.000000D+00 E= 9.589757D-01
MO Center= 5.3D-01, -2.0D-01, 6.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -19.034408 6 C s 126 17.391602 5 C s
252 -16.966459 10 C s 281 15.540223 11 C s
194 10.142916 8 C s 97 -9.981087 4 C s
128 -7.730493 5 C py 156 7.475814 6 C px
195 -6.137745 8 C px 254 -5.857646 10 C py
Vector 159 Occ=0.000000D+00 E= 9.745510D-01
MO Center= 3.8D-01, 8.5D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.522832 10 C s 155 6.627374 6 C s
126 -5.513453 5 C s 283 4.171273 11 C py
196 -3.875552 8 C py 194 -3.451073 8 C s
72 -3.253978 3 O s 253 -3.023917 10 C px
310 -2.985039 12 N s 158 -2.864986 6 C pz
Vector 160 Occ=0.000000D+00 E= 9.805713D-01
MO Center= 2.3D-01, -2.4D-01, 2.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -15.841700 11 C s 155 14.656204 6 C s
126 -11.951479 5 C s 252 10.788873 10 C s
39 9.181237 2 N s 159 8.793892 6 C s
254 8.564664 10 C py 194 -7.879170 8 C s
128 6.920072 5 C py 100 6.826700 4 C pz
Vector 161 Occ=0.000000D+00 E= 9.936014D-01
MO Center= 1.0D-01, 7.1D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.752472 6 C s 198 4.267346 8 C s
256 -4.040986 10 C s 97 3.776419 4 C s
253 -3.705449 10 C px 252 -3.677960 10 C s
310 3.292066 12 N s 343 -3.207880 13 O s
195 -3.184090 8 C px 259 -3.142018 10 C pz
Vector 162 Occ=0.000000D+00 E= 1.034957D+00
MO Center= 6.6D-03, 7.4D-01, -5.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.767748 4 C pz 68 3.294230 3 O s
99 -3.031088 4 C py 281 -3.029498 11 C s
43 2.928258 2 N s 41 -2.862356 2 N py
252 -2.739527 10 C s 10 2.718573 1 O s
314 2.474250 12 N s 42 2.453851 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.045277D+00
MO Center= -7.0D-03, -1.7D+00, 6.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.469104 12 N s 343 -5.255261 13 O s
281 4.612837 11 C s 126 4.382737 5 C s
372 -2.953477 14 O s 254 -2.857516 10 C py
312 -2.581379 12 N py 198 2.526569 8 C s
342 2.526264 13 O pz 155 -2.497072 6 C s
Vector 164 Occ=0.000000D+00 E= 1.054143D+00
MO Center= 3.1D-01, 2.1D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.091756 5 C s 252 -4.625575 10 C s
155 -4.444609 6 C s 198 -4.033485 8 C s
227 3.392817 9 O s 195 -3.330529 8 C px
100 -3.258026 4 C pz 223 2.693717 9 O s
156 2.639308 6 C px 256 2.627508 10 C s
Vector 165 Occ=0.000000D+00 E= 1.060412D+00
MO Center= -6.1D-01, 3.9D-01, -7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.277812 6 C s 256 -6.531374 10 C s
281 6.310526 11 C s 257 -5.145660 10 C px
200 -4.757524 8 C py 198 3.846926 8 C s
252 -3.855157 10 C s 254 -3.520214 10 C py
101 -3.345858 4 C s 199 -3.157425 8 C px
Vector 166 Occ=0.000000D+00 E= 1.070890D+00
MO Center= -3.9D-01, 7.3D-01, -5.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.159917 10 C s 198 5.426047 8 C s
194 5.168552 8 C s 97 -4.513747 4 C s
159 -4.471912 6 C s 253 -4.356641 10 C px
283 4.341979 11 C py 130 -3.834544 5 C s
101 3.276944 4 C s 200 2.764270 8 C py
Vector 167 Occ=0.000000D+00 E= 1.076845D+00
MO Center= -2.2D-01, -1.1D-01, 1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.242317 4 C s 159 -11.519935 6 C s
281 -9.472551 11 C s 252 9.037504 10 C s
133 8.647090 5 C pz 131 8.317817 5 C px
161 -8.160352 6 C py 103 8.099895 4 C py
256 -7.676450 10 C s 314 6.646981 12 N s
Vector 168 Occ=0.000000D+00 E= 1.082210D+00
MO Center= -3.0D-01, 2.5D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.831849 2 N s 159 9.077278 6 C s
72 -8.426032 3 O s 101 -7.519270 4 C s
97 6.170812 4 C s 39 5.673613 2 N s
99 -5.184881 4 C py 314 4.705549 12 N s
343 -4.564361 13 O s 281 -4.345314 11 C s
Vector 169 Occ=0.000000D+00 E= 1.084667D+00
MO Center= 3.3D-01, 1.2D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.981888 2 N s 101 -6.889241 4 C s
281 -5.908150 11 C s 159 5.794466 6 C s
131 -4.493029 5 C px 99 -4.400757 4 C py
103 -4.141131 4 C py 194 4.118391 8 C s
72 -4.068655 3 O s 372 -3.777101 14 O s
Vector 170 Occ=0.000000D+00 E= 1.093171D+00
MO Center= 1.5D-01, 3.1D-01, -3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.191176 4 C s 281 -8.005805 11 C s
126 -7.016680 5 C s 159 -6.374200 6 C s
101 5.969067 4 C s 43 -4.727025 2 N s
99 -4.109525 4 C py 155 4.101148 6 C s
128 3.882007 5 C py 72 3.557197 3 O s
Vector 171 Occ=0.000000D+00 E= 1.099105D+00
MO Center= 4.7D-01, -3.9D-01, -9.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.336999 10 C s 257 5.435812 10 C px
97 5.229172 4 C s 199 5.025566 8 C px
161 4.800416 6 C py 259 4.587480 10 C pz
281 -4.393634 11 C s 198 -4.281468 8 C s
99 -3.476332 4 C py 200 3.288489 8 C py
Vector 172 Occ=0.000000D+00 E= 1.109895D+00
MO Center= 5.7D-01, -4.6D-01, 9.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.116890 8 C s 43 8.603448 2 N s
14 -7.029968 1 O s 200 6.053203 8 C py
372 5.230697 14 O s 101 -5.054323 4 C s
252 5.012372 10 C s 198 4.895790 8 C s
103 -4.653185 4 C py 130 -4.324626 5 C s
Vector 173 Occ=0.000000D+00 E= 1.118563D+00
MO Center= -8.5D-01, 1.3D+00, -1.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.103148 6 C s 101 -9.365080 4 C s
131 -5.436217 5 C px 252 4.979186 10 C s
104 -4.739804 4 C pz 281 4.501413 11 C s
126 -4.420292 5 C s 103 -3.603342 4 C py
133 -3.611064 5 C pz 314 -3.276668 12 N s
Vector 174 Occ=0.000000D+00 E= 1.121463D+00
MO Center= 8.9D-03, -1.9D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.546113 4 C s 159 10.847044 6 C s
194 -9.642850 8 C s 198 8.893552 8 C s
101 -6.481837 4 C s 252 6.345780 10 C s
126 -5.960316 5 C s 130 -5.165301 5 C s
256 -4.440040 10 C s 314 4.115085 12 N s
Vector 175 Occ=0.000000D+00 E= 1.133134D+00
MO Center= -2.2D-01, 3.1D-01, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.347521 12 N s 126 -5.616612 5 C s
43 -5.411940 2 N s 155 5.125021 6 C s
372 -4.931159 14 O s 101 4.602563 4 C s
159 -4.401586 6 C s 194 -4.262295 8 C s
343 -4.188176 13 O s 161 -4.154538 6 C py
Vector 176 Occ=0.000000D+00 E= 1.145645D+00
MO Center= 1.7D-01, -7.8D-02, 2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.960331 8 C s 14 -9.050897 1 O s
343 -7.679747 13 O s 194 7.396683 8 C s
281 7.195497 11 C s 256 -6.997586 10 C s
101 6.919231 4 C s 130 -6.156496 5 C s
97 -5.481114 4 C s 372 5.200321 14 O s
Vector 177 Occ=0.000000D+00 E= 1.151889D+00
MO Center= 1.3D-01, -7.9D-01, 6.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -8.955634 10 C s 126 8.424820 5 C s
72 5.603298 3 O s 194 5.036736 8 C s
128 -3.931313 5 C py 14 -3.749096 1 O s
101 -3.620296 4 C s 159 3.307605 6 C s
45 -3.072666 2 N py 254 -3.059094 10 C py
Vector 178 Occ=0.000000D+00 E= 1.158935D+00
MO Center= -3.4D-01, -3.6D-01, 2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.665970 8 C s 281 -9.802693 11 C s
130 -9.666227 5 C s 372 8.673591 14 O s
343 -8.079177 13 O s 14 7.883183 1 O s
126 6.400730 5 C s 161 5.913618 6 C py
315 5.511968 12 N px 43 -5.228181 2 N s
Vector 179 Occ=0.000000D+00 E= 1.164006D+00
MO Center= -3.1D-01, 5.5D-01, -3.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.693104 6 C s 126 -9.204917 5 C s
198 -8.838312 8 C s 43 -8.652730 2 N s
130 6.556678 5 C s 72 5.840615 3 O s
281 5.615601 11 C s 372 5.438649 14 O s
101 -5.290889 4 C s 97 5.145181 4 C s
Vector 180 Occ=0.000000D+00 E= 1.175029D+00
MO Center= -8.6D-02, -1.0D+00, 2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.707656 4 C s 159 -15.739143 6 C s
314 -12.471275 12 N s 198 11.596387 8 C s
252 -7.357880 10 C s 343 6.827964 13 O s
43 -6.632725 2 N s 133 5.923111 5 C pz
130 -5.759995 5 C s 131 5.251365 5 C px
Vector 181 Occ=0.000000D+00 E= 1.178685D+00
MO Center= -1.9D-01, 1.2D+00, -2.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.407805 2 N s 159 10.016411 6 C s
72 -9.384946 3 O s 97 7.793755 4 C s
101 -7.560669 4 C s 130 -7.431244 5 C s
126 -7.327221 5 C s 194 -7.183388 8 C s
103 -7.122252 4 C py 45 6.520298 2 N py
Vector 182 Occ=0.000000D+00 E= 1.189796D+00
MO Center= 4.9D-01, -8.4D-01, 4.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -8.219922 10 C s 159 8.049352 6 C s
257 -7.588280 10 C px 126 -5.476733 5 C s
198 5.111632 8 C s 201 -5.015376 8 C pz
200 -4.861214 8 C py 14 -4.506290 1 O s
281 -3.885288 11 C s 45 -3.571860 2 N py
Vector 183 Occ=0.000000D+00 E= 1.203530D+00
MO Center= 1.1D+00, -5.3D-01, 6.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.908180 6 C s 256 -12.960388 10 C s
200 -9.381547 8 C py 257 -8.341889 10 C px
201 -5.725527 8 C pz 101 -5.679697 4 C s
155 -5.543973 6 C s 72 -5.363199 3 O s
199 -5.074208 8 C px 161 -4.728722 6 C py
Vector 184 Occ=0.000000D+00 E= 1.207619D+00
MO Center= 2.3D-01, -5.0D-01, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 13.435848 10 C s 314 -13.261819 12 N s
252 -11.704677 10 C s 200 9.852555 8 C py
194 8.925956 8 C s 257 8.619597 10 C px
161 7.598658 6 C py 259 7.420177 10 C pz
101 -7.031942 4 C s 155 -6.891136 6 C s
Vector 185 Occ=0.000000D+00 E= 1.209946D+00
MO Center= 3.2D-01, -7.5D-02, 4.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.769553 8 C s 281 9.745206 11 C s
126 -7.344165 5 C s 99 6.810186 4 C py
198 -6.504764 8 C s 97 -6.242335 4 C s
223 -6.272916 9 O s 368 5.263197 14 O s
256 5.010181 10 C s 283 4.938972 11 C py
Vector 186 Occ=0.000000D+00 E= 1.216351D+00
MO Center= 1.1D-01, 6.9D-01, -2.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -10.141940 8 C s 97 9.749629 4 C s
155 8.792131 6 C s 159 -6.911005 6 C s
256 6.490233 10 C s 257 5.521548 10 C px
200 5.262574 8 C py 14 4.603562 1 O s
161 4.562499 6 C py 43 -4.123588 2 N s
Vector 187 Occ=0.000000D+00 E= 1.230152D+00
MO Center= 2.7D-02, 8.3D-01, 1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.331393 8 C s 97 8.105099 4 C s
159 8.000018 6 C s 281 -6.568849 11 C s
256 -6.354911 10 C s 126 5.852866 5 C s
283 -4.500956 11 C py 130 -4.384328 5 C s
257 -4.279358 10 C px 194 -4.075182 8 C s
Vector 188 Occ=0.000000D+00 E= 1.236915D+00
MO Center= 2.0D-01, -1.4D-01, 3.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.644266 1 O s 198 -7.279893 8 C s
45 6.702689 2 N py 72 -6.288000 3 O s
195 5.032165 8 C px 223 -4.893413 9 O s
256 4.429761 10 C s 155 4.341629 6 C s
314 -4.257624 12 N s 43 -4.105406 2 N s
Vector 189 Occ=0.000000D+00 E= 1.248053D+00
MO Center= -1.9D-01, -3.7D-02, -1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.158515 8 C s 159 -13.122225 6 C s
72 10.488116 3 O s 283 10.531569 11 C py
252 9.812981 10 C s 314 -9.582119 12 N s
130 -9.303473 5 C s 194 -9.302341 8 C s
161 8.839439 6 C py 14 -8.270586 1 O s
Vector 190 Occ=0.000000D+00 E= 1.260830D+00
MO Center= 1.1D-01, 5.7D-01, 2.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.538309 5 C s 155 -16.495441 6 C s
281 14.324128 11 C s 43 -13.620074 2 N s
252 -8.225090 10 C s 128 -6.005889 5 C py
198 5.687397 8 C s 14 5.365526 1 O s
72 5.107738 3 O s 103 4.609625 4 C py
Vector 191 Occ=0.000000D+00 E= 1.272466D+00
MO Center= 2.3D-02, 2.9D-01, 1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -8.202487 13 O s 126 7.567634 5 C s
194 7.120726 8 C s 155 -6.526490 6 C s
198 6.391273 8 C s 372 6.364824 14 O s
43 4.938178 2 N s 317 4.906795 12 N pz
14 -4.827457 1 O s 252 -4.821312 10 C s
Vector 192 Occ=0.000000D+00 E= 1.282939D+00
MO Center= -7.7D-01, -7.7D-01, -5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.274119 14 O s 343 -12.592336 13 O s
317 10.275018 12 N pz 10 -9.664756 1 O s
315 9.587543 12 N px 159 9.302195 6 C s
14 8.639691 1 O s 368 -8.375715 14 O s
259 -8.016362 10 C pz 256 -7.830397 10 C s
Vector 193 Occ=0.000000D+00 E= 1.293805D+00
MO Center= -3.3D-02, 1.4D+00, -2.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 16.720192 10 C s 72 -12.832380 3 O s
68 9.114580 3 O s 45 8.527501 2 N py
103 -7.049475 4 C py 343 7.015825 13 O s
97 6.808589 4 C s 14 6.534622 1 O s
101 -6.255422 4 C s 281 -5.913120 11 C s
Vector 194 Occ=0.000000D+00 E= 1.297476D+00
MO Center= -1.4D-01, -8.6D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.194960 12 N s 343 -8.679047 13 O s
43 8.409137 2 N s 256 -7.175834 10 C s
159 7.019084 6 C s 252 -6.582202 10 C s
339 6.264293 13 O s 259 -5.341554 10 C pz
310 -5.258224 12 N s 281 4.854576 11 C s
Vector 195 Occ=0.000000D+00 E= 1.312687D+00
MO Center= 1.5D-01, -9.4D-02, 4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 19.633627 11 C s 97 -15.575641 4 C s
252 -15.247314 10 C s 155 -12.459454 6 C s
72 -10.589554 3 O s 195 -10.084384 8 C px
126 9.496710 5 C s 223 8.704749 9 O s
314 8.270453 12 N s 343 -7.934360 13 O s
Vector 196 Occ=0.000000D+00 E= 1.324150D+00
MO Center= 1.2D-01, 5.7D-01, 2.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.296556 6 C s 155 -9.833336 6 C s
101 -8.622588 4 C s 314 8.009753 12 N s
43 7.959794 2 N s 97 -6.925768 4 C s
72 -6.797812 3 O s 194 6.160596 8 C s
281 -5.650990 11 C s 195 -5.055602 8 C px
Vector 197 Occ=0.000000D+00 E= 1.333885D+00
MO Center= -1.0D-01, -5.0D-01, 1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.088032 8 C s 126 14.264032 5 C s
97 -12.442011 4 C s 130 -12.011365 5 C s
252 10.729291 10 C s 372 10.011230 14 O s
43 9.770301 2 N s 159 8.340680 6 C s
256 -8.346551 10 C s 343 -7.817832 13 O s
Vector 198 Occ=0.000000D+00 E= 1.339657D+00
MO Center= 4.1D-01, 5.3D-01, 4.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.220932 11 C s 194 -7.513124 8 C s
126 -6.895593 5 C s 198 5.837797 8 C s
372 5.197945 14 O s 223 5.096557 9 O s
43 4.665623 2 N s 130 -4.373573 5 C s
196 3.739158 8 C py 317 3.409686 12 N pz
Vector 199 Occ=0.000000D+00 E= 1.342608D+00
MO Center= 1.4D-01, 3.5D-01, 1.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 12.939455 13 O s 256 11.708424 10 C s
72 -9.937877 3 O s 257 9.670157 10 C px
101 -9.582113 4 C s 103 -9.430088 4 C py
372 -9.378174 14 O s 259 9.230151 10 C pz
161 8.506820 6 C py 315 -8.536907 12 N px
Vector 200 Occ=0.000000D+00 E= 1.367473D+00
MO Center= 1.1D-02, 1.9D-01, 1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -21.263669 11 C s 97 20.623139 4 C s
99 -9.387048 4 C py 314 9.291811 12 N s
283 -7.650748 11 C py 343 -6.524297 13 O s
198 5.484789 8 C s 155 -5.416266 6 C s
339 5.285562 13 O s 252 5.213487 10 C s
Vector 201 Occ=0.000000D+00 E= 1.377323D+00
MO Center= 1.4D-01, 4.1D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.439293 6 C s 97 -8.835816 4 C s
159 -7.137083 6 C s 101 7.078807 4 C s
100 -5.984707 4 C pz 127 -5.604473 5 C px
129 -4.538758 5 C pz 98 -4.264031 4 C px
314 -4.122862 12 N s 99 -4.099091 4 C py
Vector 202 Occ=0.000000D+00 E= 1.383154D+00
MO Center= 5.2D-01, -3.9D-01, 3.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.684190 6 C s 97 12.459602 4 C s
126 -10.706865 5 C s 196 -6.915730 8 C py
43 -5.324611 2 N s 72 4.916260 3 O s
128 4.327143 5 C py 157 -4.013509 6 C py
158 -3.529018 6 C pz 259 -3.466606 10 C pz
Vector 203 Occ=0.000000D+00 E= 1.404244D+00
MO Center= 1.4D-01, 5.1D-01, 1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.731399 4 C s 159 9.735744 6 C s
281 -9.591129 11 C s 253 -6.350902 10 C px
314 6.203618 12 N s 283 6.121396 11 C py
157 -5.987191 6 C py 43 -5.506252 2 N s
196 -5.514198 8 C py 256 -5.517265 10 C s
Vector 204 Occ=0.000000D+00 E= 1.421237D+00
MO Center= 6.3D-01, 2.5D-01, 4.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.549616 6 C s 194 -11.606870 8 C s
281 8.393844 11 C s 196 -8.061998 8 C py
43 6.579252 2 N s 126 -6.581459 5 C s
198 6.208306 8 C s 223 -5.603163 9 O s
256 -5.225076 10 C s 157 -5.038548 6 C py
Vector 205 Occ=0.000000D+00 E= 1.449164D+00
MO Center= 3.3D-01, 7.3D-03, 3.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 24.489040 10 C s 281 -18.962417 11 C s
194 -13.189126 8 C s 97 11.088731 4 C s
126 -8.245790 5 C s 159 6.759090 6 C s
155 5.731291 6 C s 310 -4.547273 12 N s
132 4.266342 5 C py 248 -4.019062 10 C s
Vector 206 Occ=0.000000D+00 E= 1.463793D+00
MO Center= 1.8D-01, 5.3D-01, 1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.022163 4 C s 155 11.843740 6 C s
281 -9.180082 11 C s 159 -6.972501 6 C s
126 -6.722503 5 C s 252 5.933986 10 C s
101 5.878355 4 C s 314 -5.717299 12 N s
194 -4.527252 8 C s 310 4.393088 12 N s
Vector 207 Occ=0.000000D+00 E= 1.475339D+00
MO Center= -4.3D-01, 5.4D-01, -5.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.055388 6 C s 101 -8.149563 4 C s
97 7.492720 4 C s 39 -5.595989 2 N s
314 -5.369502 12 N s 103 -5.004090 4 C py
343 4.938270 13 O s 281 -4.431878 11 C s
155 -4.346126 6 C s 194 -4.134977 8 C s
Vector 208 Occ=0.000000D+00 E= 1.491986D+00
MO Center= 1.3D-01, 6.8D-01, 1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -17.947322 11 C s 97 16.846960 4 C s
252 14.171931 10 C s 155 13.924620 6 C s
126 -12.574621 5 C s 194 -10.911497 8 C s
43 -7.112706 2 N s 99 -6.266753 4 C py
195 5.661105 8 C px 223 -5.474501 9 O s
Vector 209 Occ=0.000000D+00 E= 1.498537D+00
MO Center= 6.4D-03, 6.9D-01, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 6.314397 11 C py 99 5.632059 4 C py
126 -5.340705 5 C s 252 5.188850 10 C s
97 -5.137347 4 C s 161 4.256633 6 C py
253 -4.207784 10 C px 155 3.990052 6 C s
310 -3.964354 12 N s 132 -3.876782 5 C py
Vector 210 Occ=0.000000D+00 E= 1.511516D+00
MO Center= -5.5D-01, 5.4D-01, -6.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 14.783966 11 C s 97 -6.987005 4 C s
252 -6.996322 10 C s 99 3.445400 4 C py
43 2.896138 2 N s 198 2.806998 8 C s
39 2.730671 2 N s 100 2.713419 4 C pz
130 -2.579395 5 C s 254 -2.560745 10 C py
Vector 211 Occ=0.000000D+00 E= 1.527175D+00
MO Center= 2.3D-03, -8.8D-02, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.511819 5 C s 155 -7.730653 6 C s
97 -6.899127 4 C s 223 6.182474 9 O s
198 6.053122 8 C s 130 -4.101180 5 C s
195 -4.005102 8 C px 43 3.537058 2 N s
132 3.445549 5 C py 103 -3.225870 4 C py
Vector 212 Occ=0.000000D+00 E= 1.546943D+00
MO Center= -2.9D-01, -8.5D-01, 2.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.431058 4 C s 283 -9.061159 11 C py
159 -8.752414 6 C s 155 7.057995 6 C s
99 -6.344349 4 C py 198 -5.803880 8 C s
39 -5.312673 2 N s 100 -5.041591 4 C pz
253 4.860865 10 C px 194 -4.823563 8 C s
Vector 213 Occ=0.000000D+00 E= 1.579248D+00
MO Center= 4.9D-01, 7.2D-01, 6.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.421806 5 C s 198 6.312202 8 C s
314 -3.939168 12 N s 101 3.457583 4 C s
281 3.216761 11 C s 194 2.948663 8 C s
257 -2.937995 10 C px 132 2.874444 5 C py
390 -2.793018 15 H s 160 2.713019 6 C px
Vector 214 Occ=0.000000D+00 E= 1.597794D+00
MO Center= 4.9D-01, -1.4D-01, 4.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.556724 6 C s 194 -10.722958 8 C s
126 -9.507477 5 C s 196 -4.608044 8 C py
39 4.231970 2 N s 157 -4.044923 6 C py
254 3.960784 10 C py 281 -3.216158 11 C s
314 2.896091 12 N s 100 2.809560 4 C pz
Vector 215 Occ=0.000000D+00 E= 1.620990D+00
MO Center= 1.3D-01, 8.1D-01, 4.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.649169 6 C s 281 -6.366008 11 C s
252 5.967919 10 C s 256 -3.895803 10 C s
101 -3.786750 4 C s 254 3.682398 10 C py
194 -3.613047 8 C s 310 3.374165 12 N s
223 -3.342598 9 O s 195 3.184265 8 C px
Vector 216 Occ=0.000000D+00 E= 1.668750D+00
MO Center= -5.3D-01, 7.2D-01, -6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.312586 2 N s 198 -3.423297 8 C s
194 3.034805 8 C s 159 2.793163 6 C s
130 2.539622 5 C s 41 -2.475483 2 N py
254 -2.448504 10 C py 100 2.215321 4 C pz
103 -2.132622 4 C py 252 -2.099677 10 C s
Vector 217 Occ=0.000000D+00 E= 1.678817D+00
MO Center= 1.1D+00, -4.3D-01, 7.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.457597 6 C s 200 -4.038870 8 C py
256 -3.821354 10 C s 281 -3.418690 11 C s
257 -3.352970 10 C px 253 3.172015 10 C px
314 -3.011979 12 N s 39 2.828294 2 N s
198 -2.715088 8 C s 170 -2.692941 6 C dxy
Vector 218 Occ=0.000000D+00 E= 1.697492D+00
MO Center= 3.3D-01, -7.0D-01, 2.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.640649 11 C s 310 -9.926435 12 N s
155 -8.846911 6 C s 126 8.690236 5 C s
39 -7.719842 2 N s 254 -7.456669 10 C py
194 7.363119 8 C s 312 -5.352907 12 N py
252 -3.993358 10 C s 100 -3.714418 4 C pz
Vector 219 Occ=0.000000D+00 E= 1.702229D+00
MO Center= 1.3D-01, 3.9D-01, -6.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -4.495753 11 C s 39 4.287454 2 N s
42 3.852176 2 N pz 155 3.636652 6 C s
99 -3.524653 4 C py 159 2.872849 6 C s
103 -2.693594 4 C py 101 -2.659235 4 C s
131 -2.357630 5 C px 161 2.258411 6 C py
Vector 220 Occ=0.000000D+00 E= 1.728952D+00
MO Center= -1.3D-01, -8.3D-01, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.302862 11 C py 99 6.087091 4 C py
97 -5.310514 4 C s 281 4.400041 11 C s
196 -3.913136 8 C py 198 -3.559513 8 C s
253 -3.396582 10 C px 310 -3.302660 12 N s
223 -2.970560 9 O s 252 2.665168 10 C s
Vector 221 Occ=0.000000D+00 E= 1.756026D+00
MO Center= 2.9D-01, -2.9D-01, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.391664 6 C s 101 -4.216692 4 C s
41 -3.423640 2 N py 100 3.284779 4 C pz
103 -3.204962 4 C py 310 3.183263 12 N s
194 -3.127519 8 C s 126 -2.580838 5 C s
252 2.539987 10 C s 131 -2.088995 5 C px
Vector 222 Occ=0.000000D+00 E= 1.791246D+00
MO Center= 1.2D-01, -1.4D+00, 5.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -3.839535 14 O s 310 3.761219 12 N s
311 -3.682703 12 N px 313 -3.633083 12 N pz
339 3.224413 13 O s 252 3.053851 10 C s
39 2.778983 2 N s 281 -2.728029 11 C s
43 -2.578757 2 N s 314 -2.519265 12 N s
Vector 223 Occ=0.000000D+00 E= 1.806419D+00
MO Center= -5.7D-01, 9.5D-01, -5.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.252170 2 N pz 10 4.140002 1 O s
99 -3.946975 4 C py 281 -3.947602 11 C s
126 -3.639974 5 C s 155 3.398295 6 C s
41 3.025329 2 N py 68 -2.882151 3 O s
43 2.841026 2 N s 252 2.406941 10 C s
Vector 224 Occ=0.000000D+00 E= 1.821209D+00
MO Center= -5.6D-01, 4.5D-01, -7.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.171951 2 N py 68 -3.941254 3 O s
252 3.889296 10 C s 43 -3.322156 2 N s
42 2.720721 2 N pz 10 2.587929 1 O s
101 2.330816 4 C s 14 2.088313 1 O s
100 -1.929342 4 C pz 159 -1.865874 6 C s
Vector 225 Occ=0.000000D+00 E= 1.839048D+00
MO Center= -2.2D-01, 1.0D+00, -2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.327180 12 N s 256 -5.727423 10 C s
126 -5.176015 5 C s 310 -4.982603 12 N s
97 -4.482653 4 C s 155 3.842197 6 C s
39 3.791334 2 N s 198 3.179178 8 C s
142 -2.900070 5 C dxz 257 -2.788463 10 C px
Vector 226 Occ=0.000000D+00 E= 1.846905D+00
MO Center= -2.4D-01, -3.4D-01, -8.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.039860 2 N s 43 -6.999682 2 N s
310 6.789514 12 N s 314 -6.608907 12 N s
159 -6.342581 6 C s 256 5.882771 10 C s
101 3.829999 4 C s 283 3.697860 11 C py
198 -3.344662 8 C s 97 -3.283122 4 C s
Vector 227 Occ=0.000000D+00 E= 1.877080D+00
MO Center= 1.1D-01, 1.7D-01, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.638540 2 N s 310 -4.695709 12 N s
155 -3.453640 6 C s 159 -3.319901 6 C s
43 -3.251772 2 N s 172 -2.829527 6 C dyy
194 -2.798976 8 C s 339 2.774755 13 O s
101 2.720105 4 C s 142 2.588304 5 C dxz
Vector 228 Occ=0.000000D+00 E= 1.885447D+00
MO Center= -5.6D-01, 9.6D-02, -3.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.541326 12 N s 99 -6.418107 4 C py
283 -6.255143 11 C py 97 6.017214 4 C s
281 -5.395563 11 C s 314 -4.847308 12 N s
155 4.339735 6 C s 159 -4.243358 6 C s
256 3.916824 10 C s 39 2.565126 2 N s
Vector 229 Occ=0.000000D+00 E= 1.898489D+00
MO Center= 9.8D-02, -4.8D-01, 6.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -5.467546 11 C py 97 4.975357 4 C s
310 -4.198277 12 N s 252 -3.748670 10 C s
198 3.388840 8 C s 99 -3.104872 4 C py
39 -2.917926 2 N s 130 -2.712059 5 C s
253 2.268362 10 C px 115 -2.227241 4 C dyz
Vector 230 Occ=0.000000D+00 E= 1.911331D+00
MO Center= 1.3D-01, 5.9D-02, -3.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.097122 2 N s 310 -5.904371 12 N s
256 -5.002444 10 C s 314 4.834239 12 N s
257 -3.572073 10 C px 161 -3.525977 6 C py
200 -3.165083 8 C py 43 -3.015948 2 N s
223 2.694695 9 O s 287 2.641191 11 C py
Vector 231 Occ=0.000000D+00 E= 1.939580D+00
MO Center= -1.8D-01, 7.9D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.810853 2 N s 97 -4.849907 4 C s
314 -4.825238 12 N s 115 -3.585704 4 C dyz
252 3.506191 10 C s 310 3.245250 12 N s
389 3.224969 15 H s 144 -2.986472 5 C dyz
112 -2.948659 4 C dxy 256 2.909748 10 C s
Vector 232 Occ=0.000000D+00 E= 1.958007D+00
MO Center= -4.7D-02, 1.1D-01, 2.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.845833 4 C s 283 -7.689979 11 C py
99 -5.737932 4 C py 281 -4.295014 11 C s
253 3.958989 10 C px 143 3.282731 5 C dyy
43 -3.200778 2 N s 155 3.026103 6 C s
389 -2.857461 15 H s 122 2.676281 5 C s
Vector 233 Occ=0.000000D+00 E= 2.076006D+00
MO Center= 5.0D-01, -1.3D+00, 6.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.559791 12 N s 198 -3.702753 8 C s
298 3.396760 11 C dyy 194 -2.776322 8 C s
253 2.657852 10 C px 130 2.506174 5 C s
248 -2.449506 10 C s 266 -2.383416 10 C dxx
223 -2.309730 9 O s 211 2.290840 8 C dyy
Vector 234 Occ=0.000000D+00 E= 2.089602D+00
MO Center= 6.0D-01, 6.3D-02, 1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.694776 2 N s 122 3.704754 5 C s
298 3.638073 11 C dyy 143 3.349994 5 C dyy
151 -3.119326 6 C s 93 -3.016378 4 C s
169 -2.936894 6 C dxx 389 -2.661048 15 H s
176 2.492181 7 H s 212 2.415155 8 C dyz
Vector 235 Occ=0.000000D+00 E= 2.099730D+00
MO Center= -6.3D-01, 1.4D+00, -9.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -6.495636 10 C s 281 6.426871 11 C s
126 6.105716 5 C s 97 -4.954643 4 C s
194 4.471969 8 C s 155 -3.924831 6 C s
310 -3.537163 12 N s 198 3.004544 8 C s
176 -2.980832 7 H s 254 -2.971996 10 C py
Vector 236 Occ=0.000000D+00 E= 2.123377D+00
MO Center= -1.2D-03, -1.5D+00, 3.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.715459 10 C s 281 -4.076855 11 C s
254 3.091819 10 C py 194 -3.053234 8 C s
126 -2.434925 5 C s 97 2.279888 4 C s
155 2.231894 6 C s 314 1.927959 12 N s
39 1.888089 2 N s 198 1.875323 8 C s
Vector 237 Occ=0.000000D+00 E= 2.216172D+00
MO Center= -3.6D-01, -1.7D-01, -1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 8.038946 10 C s 198 -7.138012 8 C s
257 5.133484 10 C px 143 4.749037 5 C dyy
389 -4.682326 15 H s 310 4.492258 12 N s
259 4.112259 10 C pz 130 3.498791 5 C s
287 -3.390735 11 C py 200 3.359222 8 C py
Vector 238 Occ=0.000000D+00 E= 2.243592D+00
MO Center= -9.3D-02, 2.2D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 6.400571 7 H s 143 6.190006 5 C dyy
389 -5.473186 15 H s 171 -5.246323 6 C dxz
281 4.800992 11 C s 151 -4.745166 6 C s
122 4.473281 5 C s 169 -4.287557 6 C dxx
310 -4.128256 12 N s 174 -3.383244 6 C dzz
Vector 239 Occ=0.000000D+00 E= 2.287164D+00
MO Center= -4.0D-01, 2.0D-01, -3.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.883137 7 H s 389 -3.616562 15 H s
314 -3.516950 12 N s 155 3.489735 6 C s
143 3.469166 5 C dyy 171 -3.227459 6 C dxz
126 -3.017447 5 C s 169 -2.644480 6 C dxx
151 -2.460864 6 C s 194 -2.316620 8 C s
Vector 240 Occ=0.000000D+00 E= 2.314432D+00
MO Center= -4.5D-01, -1.5D-01, -2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.912072 2 N s 143 -2.341257 5 C dyy
114 2.214178 4 C dyy 122 -2.185469 5 C s
93 2.150810 4 C s 298 -2.149775 11 C dyy
296 2.064126 11 C dxy 248 2.044447 10 C s
151 2.024496 6 C s 389 1.955691 15 H s
Vector 241 Occ=0.000000D+00 E= 2.382382D+00
MO Center= 1.6D-01, -8.2D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 3.704517 11 C dyy 310 -3.722809 12 N s
195 -3.333643 8 C px 283 3.238832 11 C py
159 3.202004 6 C s 99 2.999368 4 C py
266 -3.006680 10 C dxx 97 -2.937558 4 C s
281 2.867147 11 C s 93 -2.436714 4 C s
Vector 242 Occ=0.000000D+00 E= 2.426491D+00
MO Center= 2.5D-01, -1.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.807997 6 C s 176 6.043944 7 H s
389 -5.387904 15 H s 170 -5.043366 6 C dxy
298 -4.961463 11 C dyy 126 -4.743320 5 C s
171 -4.686579 6 C dxz 209 -4.614995 8 C dxy
39 4.476218 2 N s 143 4.416792 5 C dyy
Vector 243 Occ=0.000000D+00 E= 2.495640D+00
MO Center= -3.0D-01, -1.2D+00, 1.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 5.859445 12 N s 314 -5.683437 12 N s
368 -5.033578 14 O s 339 -4.841755 13 O s
68 -3.854349 3 O s 223 -3.603821 9 O s
39 2.761699 2 N s 194 2.453456 8 C s
252 2.423461 10 C s 312 -2.255423 12 N py
Vector 244 Occ=0.000000D+00 E= 2.509739D+00
MO Center= -4.9D-01, 1.2D+00, -8.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.110202 2 N s 68 -6.429950 3 O s
310 -4.714480 12 N s 10 -4.552047 1 O s
97 -3.752592 4 C s 281 3.700975 11 C s
101 -3.646781 4 C s 159 3.491701 6 C s
70 3.402730 3 O py 339 3.181208 13 O s
Vector 245 Occ=0.000000D+00 E= 2.520234D+00
MO Center= -5.8D-02, 9.8D-01, -3.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.274911 7 H s 39 3.130294 2 N s
143 2.766987 5 C dyy 126 2.747638 5 C s
252 -2.737889 10 C s 389 -2.704066 15 H s
10 -2.614938 1 O s 113 -2.569871 4 C dxz
170 -2.517583 6 C dxy 171 -2.477741 6 C dxz
Vector 246 Occ=0.000000D+00 E= 2.537077D+00
MO Center= 7.0D-01, -9.4D-01, 4.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.313395 6 C s 256 -5.267188 10 C s
368 -5.287734 14 O s 223 4.972494 9 O s
155 -4.598971 6 C s 209 4.159747 8 C dxy
257 -3.612294 10 C px 200 -3.301678 8 C py
170 3.141337 6 C dxy 389 3.040518 15 H s
Vector 247 Occ=0.000000D+00 E= 2.559966D+00
MO Center= 1.4D-01, -1.2D+00, 2.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.215673 13 O s 223 -5.996739 9 O s
10 5.327153 1 O s 281 -5.111660 11 C s
313 -4.796804 12 N pz 97 4.201896 4 C s
155 4.115107 6 C s 195 4.125094 8 C px
368 -4.089082 14 O s 99 -3.819221 4 C py
Vector 248 Occ=0.000000D+00 E= 2.571947D+00
MO Center= -7.1D-01, 9.0D-01, -1.1D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.313967 1 O s 159 6.652768 6 C s
68 -5.946302 3 O s 41 5.761871 2 N py
101 -4.588357 4 C s 42 4.327964 2 N pz
339 -3.886422 13 O s 13 3.568714 1 O pz
99 -3.524996 4 C py 72 -3.239239 3 O s
Vector 249 Occ=0.000000D+00 E= 2.597833D+00
MO Center= 7.0D-01, -1.3D+00, 5.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.458252 9 O s 159 -6.759422 6 C s
256 3.869638 10 C s 368 -3.760221 14 O s
194 -3.518186 8 C s 101 3.493978 4 C s
190 -3.361210 8 C s 200 3.169081 8 C py
252 -3.132239 10 C s 225 2.884919 9 O py
Vector 250 Occ=0.000000D+00 E= 2.681874D+00
MO Center= -1.7D-01, -1.7D+00, 4.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.510475 12 N s 97 3.328280 4 C s
281 -3.194749 11 C s 343 -3.028638 13 O s
372 -2.742039 14 O s 43 -2.536129 2 N s
256 -2.468085 10 C s 326 2.460925 12 N dxz
368 2.309584 14 O s 99 -2.036865 4 C py
Vector 251 Occ=0.000000D+00 E= 2.689548D+00
MO Center= -7.8D-01, 1.9D+00, -1.2D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.851245 2 N s 57 3.456524 2 N dyz
314 3.407006 12 N s 14 -3.152945 1 O s
72 -2.631848 3 O s 68 2.028265 3 O s
115 -1.868830 4 C dyz 54 1.832421 2 N dxy
343 -1.837742 13 O s 256 -1.812276 10 C s
Vector 252 Occ=0.000000D+00 E= 2.747676D+00
MO Center= 5.9D-01, 3.2D-01, 7.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.814889 8 C s 130 -3.821816 5 C s
252 3.215402 10 C s 283 3.193981 11 C py
97 -2.842360 4 C s 39 2.350723 2 N s
310 -2.342206 12 N s 99 2.009140 4 C py
372 1.891114 14 O s 314 -1.736441 12 N s
Vector 253 Occ=0.000000D+00 E= 2.824449D+00
MO Center= 6.8D-01, 6.0D-01, 6.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.105298 2 N s 97 -2.619493 4 C s
223 2.138267 9 O s 159 -2.031390 6 C s
310 -1.897777 12 N s 283 1.866200 11 C py
314 -1.759380 12 N s 389 -1.708500 15 H s
198 1.590005 8 C s 101 1.564602 4 C s
Vector 254 Occ=0.000000D+00 E= 2.862720D+00
MO Center= 8.0D-01, 1.3D+00, 9.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.378090 7 H s 223 -3.977662 9 O s
155 3.797103 6 C s 97 -3.456539 4 C s
389 2.977330 15 H s 195 2.938964 8 C px
283 2.863428 11 C py 99 2.420776 4 C py
196 -2.337814 8 C py 159 2.313552 6 C s
Vector 255 Occ=0.000000D+00 E= 2.911988D+00
MO Center= 6.6D-01, 4.7D-01, 6.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.207239 5 C s 155 -5.593216 6 C s
128 -3.654975 5 C py 156 2.567592 6 C px
389 2.296099 15 H s 97 -2.206392 4 C s
252 -2.038408 10 C s 198 -1.940600 8 C s
158 1.880495 6 C pz 130 1.835924 5 C s
Vector 256 Occ=0.000000D+00 E= 2.934409D+00
MO Center= -6.4D-02, 1.6D-01, 4.0D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.958176 6 C s 281 -4.952188 11 C s
126 -3.334696 5 C s 99 -2.418700 4 C py
176 2.400741 7 H s 389 -2.311378 15 H s
143 2.201616 5 C dyy 161 2.122127 6 C py
151 -2.109272 6 C s 223 -2.065697 9 O s
Vector 257 Occ=0.000000D+00 E= 2.947746D+00
MO Center= 4.7D-01, 2.4D-01, 4.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.100618 6 C s 314 3.010238 12 N s
126 -2.603849 5 C s 156 -1.747629 6 C px
158 -1.591146 6 C pz 223 -1.594380 9 O s
176 1.561581 7 H s 159 -1.495483 6 C s
101 1.468022 4 C s 195 1.385498 8 C px
Vector 258 Occ=0.000000D+00 E= 2.976651D+00
MO Center= 6.0D-01, 3.4D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.057834 6 C s 256 4.624153 10 C s
159 -4.438057 6 C s 126 -3.678540 5 C s
200 2.602646 8 C py 252 2.428507 10 C s
287 -2.416612 11 C py 194 -2.393620 8 C s
389 -2.381129 15 H s 161 2.292977 6 C py
Vector 259 Occ=0.000000D+00 E= 3.049092D+00
MO Center= -3.0D-02, 1.6D-01, 2.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.634835 5 C s 155 -1.853543 6 C s
314 1.848475 12 N s 252 -1.615829 10 C s
343 -1.575250 13 O s 122 -1.496782 5 C s
41 1.342488 2 N py 97 -1.318006 4 C s
389 1.295633 15 H s 339 1.207499 13 O s
Vector 260 Occ=0.000000D+00 E= 3.079928D+00
MO Center= 4.4D-01, 5.2D-01, 4.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.881061 5 C s 155 -4.305849 6 C s
198 3.296220 8 C s 43 3.224705 2 N s
314 3.162583 12 N s 128 -2.476346 5 C py
10 2.384572 1 O s 97 -2.363382 4 C s
310 -2.061613 12 N s 122 -1.973099 5 C s
Vector 261 Occ=0.000000D+00 E= 3.099027D+00
MO Center= 3.9D-01, 5.1D-01, 3.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.515183 10 C s 159 3.447965 6 C s
155 2.892629 6 C s 39 2.278164 2 N s
281 -2.179500 11 C s 101 -2.047090 4 C s
14 -1.780957 1 O s 10 1.616343 1 O s
368 1.546086 14 O s 200 -1.522503 8 C py
Vector 262 Occ=0.000000D+00 E= 3.133139D+00
MO Center= -1.3D-01, 2.1D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.450942 6 C s 101 3.293714 4 C s
43 -2.977239 2 N s 14 2.839156 1 O s
97 -2.798521 4 C s 372 2.472423 14 O s
10 -1.942391 1 O s 267 1.878937 10 C dxy
155 1.839038 6 C s 277 1.711376 11 C s
Vector 263 Occ=0.000000D+00 E= 3.149389D+00
MO Center= 5.7D-01, -1.5D-01, 3.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.088142 9 O s 198 6.291528 8 C s
155 -6.174138 6 C s 126 4.684433 5 C s
372 3.959362 14 O s 130 -3.757369 5 C s
101 2.896562 4 C s 194 2.847371 8 C s
159 -2.781447 6 C s 195 -2.785488 8 C px
Vector 264 Occ=0.000000D+00 E= 3.163147D+00
MO Center= 5.1D-01, -8.9D-01, 6.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.662307 12 N s 343 -6.172523 13 O s
339 5.793930 13 O s 223 4.756063 9 O s
198 3.927424 8 C s 126 3.405326 5 C s
256 -2.805446 10 C s 281 2.814161 11 C s
101 2.534234 4 C s 155 -2.449310 6 C s
Vector 265 Occ=0.000000D+00 E= 3.180559D+00
MO Center= -7.2D-02, 4.6D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.872714 6 C s 314 -3.653504 12 N s
126 -3.202527 5 C s 194 -2.723995 8 C s
283 -2.630907 11 C py 72 2.329045 3 O s
368 -2.277480 14 O s 372 2.151103 14 O s
99 -1.854624 4 C py 128 1.859971 5 C py
Vector 266 Occ=0.000000D+00 E= 3.209222D+00
MO Center= -2.1D-01, 9.8D-02, -3.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.991530 2 N s 72 -7.417022 3 O s
101 -6.616614 4 C s 314 -5.575404 12 N s
103 -5.319967 4 C py 368 -5.290178 14 O s
68 5.131609 3 O s 372 5.056063 14 O s
10 4.745494 1 O s 223 4.700489 9 O s
Vector 267 Occ=0.000000D+00 E= 3.232708D+00
MO Center= -4.6D-01, 9.5D-01, -9.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.375736 1 O s 10 -8.851386 1 O s
43 -6.762611 2 N s 72 -5.926884 3 O s
45 5.616323 2 N py 198 -4.812225 8 C s
46 4.148869 2 N pz 314 -3.679029 12 N s
343 3.315856 13 O s 285 2.902286 11 C s
Vector 268 Occ=0.000000D+00 E= 3.238445D+00
MO Center= 2.0D-01, 1.3D+00, -4.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.993674 3 O s 101 6.443818 4 C s
159 -6.390582 6 C s 68 -5.997661 3 O s
103 5.010227 4 C py 45 -4.594227 2 N py
43 -4.373214 2 N s 194 4.148687 8 C s
155 -3.778798 6 C s 131 3.527465 5 C px
Vector 269 Occ=0.000000D+00 E= 3.252844D+00
MO Center= -1.1D-01, -7.6D-01, 2.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -9.956907 14 O s 343 9.063777 13 O s
368 7.042921 14 O s 339 -6.046118 13 O s
317 -5.828557 12 N pz 315 -5.059849 12 N px
14 -4.971486 1 O s 10 4.490292 1 O s
159 -3.925934 6 C s 198 -3.477027 8 C s
Vector 270 Occ=0.000000D+00 E= 3.261653D+00
MO Center= 1.8D-01, -1.1D-01, 1.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.819653 14 O s 72 6.778779 3 O s
343 -6.161615 13 O s 223 -5.980039 9 O s
368 -5.791947 14 O s 14 -5.608961 1 O s
68 -5.608460 3 O s 10 4.912730 1 O s
339 4.773851 13 O s 45 -4.008472 2 N py
Vector 271 Occ=0.000000D+00 E= 3.263191D+00
MO Center= -6.6D-02, -2.9D-01, 2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.270359 12 N s 43 9.003449 2 N s
72 -8.042419 3 O s 343 -7.724074 13 O s
159 7.075564 6 C s 101 -6.358568 4 C s
339 6.125669 13 O s 68 5.475237 3 O s
368 3.975753 14 O s 256 -3.596212 10 C s
Vector 272 Occ=0.000000D+00 E= 3.291992D+00
MO Center= 6.3D-01, 6.2D-01, 5.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.164340 9 O s 252 -5.740686 10 C s
198 4.806631 8 C s 72 3.628778 3 O s
97 3.253680 4 C s 68 -2.828019 3 O s
195 -2.683910 8 C px 43 -2.597634 2 N s
101 2.562422 4 C s 130 -2.435665 5 C s
Vector 273 Occ=0.000000D+00 E= 3.302480D+00
MO Center= -6.4D-03, -1.2D-03, 1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.279647 13 O s 72 -6.036826 3 O s
314 -5.306136 12 N s 198 -4.928865 8 C s
68 4.320016 3 O s 256 4.240418 10 C s
259 4.114930 10 C pz 372 -4.037651 14 O s
315 -3.892356 12 N px 317 -3.892886 12 N pz
Vector 274 Occ=0.000000D+00 E= 3.335975D+00
MO Center= 3.5D-01, 3.8D-01, 3.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.763223 9 O s 252 -4.317683 10 C s
126 3.430253 5 C s 159 -3.340143 6 C s
195 -3.017175 8 C px 10 -2.699058 1 O s
43 -2.306686 2 N s 372 -2.296660 14 O s
368 2.271312 14 O s 314 1.963420 12 N s
Vector 275 Occ=0.000000D+00 E= 3.345267D+00
MO Center= 3.3D-01, 7.2D-01, 4.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -3.996580 10 C s 194 3.660920 8 C s
198 -2.334538 8 C s 130 2.163381 5 C s
372 -2.171531 14 O s 314 1.900832 12 N s
126 1.882008 5 C s 281 -1.852468 11 C s
368 1.822375 14 O s 298 -1.744207 11 C dyy
Vector 276 Occ=0.000000D+00 E= 3.364563D+00
MO Center= 3.5D-01, 2.6D-01, 4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.398838 4 C s 43 -2.975358 2 N s
159 2.489339 6 C s 14 2.370238 1 O s
126 -2.361361 5 C s 314 2.129465 12 N s
176 1.926358 7 H s 93 -1.910179 4 C s
194 -1.784522 8 C s 45 1.556065 2 N py
Vector 277 Occ=0.000000D+00 E= 3.381930D+00
MO Center= 4.5D-01, 8.7D-01, 4.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.114464 6 C s 194 -6.198526 8 C s
281 -4.365914 11 C s 97 4.203391 4 C s
128 4.101094 5 C py 198 3.428380 8 C s
126 -3.393901 5 C s 99 -2.907828 4 C py
256 -2.899303 10 C s 157 -2.819396 6 C py
Vector 278 Occ=0.000000D+00 E= 3.406943D+00
MO Center= 5.4D-01, 6.2D-01, 6.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.960317 5 C s 159 -6.225072 6 C s
256 5.007806 10 C s 343 4.508141 13 O s
339 -3.376822 13 O s 259 3.081704 10 C pz
314 -3.062645 12 N s 257 2.929102 10 C px
194 2.812225 8 C s 200 2.816622 8 C py
Vector 279 Occ=0.000000D+00 E= 3.453035D+00
MO Center= 9.8D-01, 3.7D-01, 8.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.987284 6 C s 126 5.700866 5 C s
194 4.635933 8 C s 97 -3.531775 4 C s
252 -3.430087 10 C s 281 2.473870 11 C s
156 2.378683 6 C px 128 -2.335609 5 C py
158 2.165475 6 C pz 310 2.101223 12 N s
Vector 280 Occ=0.000000D+00 E= 3.468869D+00
MO Center= 8.2D-01, -4.6D-02, 6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.828176 6 C s 339 -2.766729 13 O s
97 2.616468 4 C s 101 -2.196063 4 C s
157 -1.859917 6 C py 343 1.846127 13 O s
212 -1.716169 8 C dyz 252 -1.662556 10 C s
368 1.591685 14 O s 131 -1.574218 5 C px
Vector 281 Occ=0.000000D+00 E= 3.487976D+00
MO Center= 2.9D-01, 1.4D-01, 3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.869047 6 C s 97 2.761202 4 C s
252 -2.481472 10 C s 39 -2.035860 2 N s
68 2.000625 3 O s 126 -1.759589 5 C s
122 1.680168 5 C s 194 -1.634131 8 C s
281 1.627787 11 C s 266 -1.407803 10 C dxx
Vector 282 Occ=0.000000D+00 E= 3.516781D+00
MO Center= 4.9D-01, 1.5D-01, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.807050 11 C s 310 -3.330985 12 N s
194 -2.873760 8 C s 101 -2.739822 4 C s
159 2.711326 6 C s 254 -2.592126 10 C py
339 2.516036 13 O s 223 -2.279630 9 O s
209 -2.256155 8 C dxy 190 1.878516 8 C s
Vector 283 Occ=0.000000D+00 E= 3.525186D+00
MO Center= 6.3D-01, 4.4D-01, 5.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.285787 6 C s 252 -5.270108 10 C s
101 -4.278834 4 C s 97 2.914569 4 C s
39 -2.637715 2 N s 194 -2.083408 8 C s
314 2.029793 12 N s 170 -1.940644 6 C dxy
195 -1.939585 8 C px 209 -1.893645 8 C dxy
Vector 284 Occ=0.000000D+00 E= 3.545916D+00
MO Center= 9.5D-02, 9.9D-01, 2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.098620 5 C s 252 -3.675354 10 C s
100 -3.456033 4 C pz 281 3.471092 11 C s
98 -2.998572 4 C px 97 -2.776187 4 C s
129 -2.027599 5 C pz 389 -2.032640 15 H s
282 1.954984 11 C px 283 -1.758495 11 C py
Vector 285 Occ=0.000000D+00 E= 3.560320D+00
MO Center= 7.2D-01, 1.3D-01, 5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.259955 11 C s 97 -4.320275 4 C s
194 3.728378 8 C s 195 -3.223769 8 C px
252 -3.206329 10 C s 253 -3.115744 10 C px
256 -2.712345 10 C s 283 2.562012 11 C py
254 -2.362283 10 C py 198 2.291103 8 C s
Vector 286 Occ=0.000000D+00 E= 3.576161D+00
MO Center= 3.5D-01, 2.9D-01, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.531878 4 C s 126 -6.086147 5 C s
155 4.380867 6 C s 281 -4.401710 11 C s
128 3.561455 5 C py 194 -3.427439 8 C s
159 2.834347 6 C s 156 -2.601329 6 C px
257 -2.381675 10 C px 256 -2.368732 10 C s
Vector 287 Occ=0.000000D+00 E= 3.603703D+00
MO Center= 2.1D-01, 1.1D-01, 1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.038088 11 C s 97 -5.310755 4 C s
194 4.681525 8 C s 252 -3.231674 10 C s
99 3.034024 4 C py 283 2.795183 11 C py
155 -2.741158 6 C s 198 -2.446323 8 C s
257 2.153903 10 C px 159 -2.128138 6 C s
Vector 288 Occ=0.000000D+00 E= 3.633047D+00
MO Center= -5.9D-02, 5.5D-01, -2.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.946297 8 C s 252 -3.576301 10 C s
155 -2.859988 6 C s 314 2.719094 12 N s
253 -2.139345 10 C px 159 1.605809 6 C s
343 -1.572521 13 O s 99 1.497086 4 C py
256 -1.441387 10 C s 389 1.382376 15 H s
Vector 289 Occ=0.000000D+00 E= 3.641883D+00
MO Center= 5.1D-01, 7.8D-01, 6.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.850619 6 C s 161 -2.705738 6 C py
281 2.492459 11 C s 198 -2.401910 8 C s
159 2.273069 6 C s 126 -2.078543 5 C s
130 2.057881 5 C s 128 1.994372 5 C py
158 -1.812238 6 C pz 200 -1.780284 8 C py
Vector 290 Occ=0.000000D+00 E= 3.663788D+00
MO Center= 2.0D-01, 1.3D-02, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.970752 4 C s 281 -4.719344 11 C s
198 -3.053993 8 C s 99 -2.848102 4 C py
159 -2.266116 6 C s 196 2.249213 8 C py
130 2.215651 5 C s 194 2.171445 8 C s
157 2.058431 6 C py 283 -1.917950 11 C py
Vector 291 Occ=0.000000D+00 E= 3.678019D+00
MO Center= 1.2D-01, 2.5D-01, 2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.507553 10 C s 194 -5.933678 8 C s
281 -5.911732 11 C s 97 4.652592 4 C s
126 -3.296135 5 C s 155 3.199098 6 C s
254 2.434433 10 C py 172 -2.347580 6 C dyy
122 2.241190 5 C s 389 -2.184411 15 H s
Vector 292 Occ=0.000000D+00 E= 3.695519D+00
MO Center= 2.7D-01, 4.2D-01, 2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.853508 11 C s 176 -2.739880 7 H s
254 -2.686491 10 C py 314 -2.294074 12 N s
253 2.256445 10 C px 151 2.227767 6 C s
310 -2.170054 12 N s 122 -2.113861 5 C s
389 2.018235 15 H s 169 1.920785 6 C dxx
Vector 293 Occ=0.000000D+00 E= 3.730903D+00
MO Center= 4.3D-01, 3.3D-01, 4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.842385 4 C s 281 -4.607310 11 C s
252 4.017042 10 C s 159 -3.501638 6 C s
283 -3.460587 11 C py 126 -3.285654 5 C s
256 2.905473 10 C s 155 2.810044 6 C s
99 -2.598388 4 C py 267 2.611146 10 C dxy
Vector 294 Occ=0.000000D+00 E= 3.795646D+00
MO Center= -1.3D-01, 4.9D-01, -1.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 4.019494 15 H s 256 3.814928 10 C s
159 -3.635340 6 C s 143 -3.357207 5 C dyy
161 3.196380 6 C py 200 3.127558 8 C py
257 3.078356 10 C px 115 -2.455047 4 C dyz
283 -2.397517 11 C py 126 2.212618 5 C s
Vector 295 Occ=0.000000D+00 E= 3.807560D+00
MO Center= 4.6D-01, 8.2D-02, 4.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.736220 4 C s 194 -4.385686 8 C s
283 -4.162254 11 C py 99 -3.495652 4 C py
155 3.158959 6 C s 267 2.832743 10 C dxy
281 -2.484536 11 C s 156 -2.443703 6 C px
253 2.430173 10 C px 211 2.282780 8 C dyy
Vector 296 Occ=0.000000D+00 E= 3.818789D+00
MO Center= -7.4D-02, 5.1D-01, 1.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.485820 11 C s 155 3.088234 6 C s
176 3.008626 7 H s 198 2.954152 8 C s
151 -2.894632 6 C s 252 -2.748558 10 C s
126 -2.540544 5 C s 130 -2.234008 5 C s
99 2.222745 4 C py 97 -2.141089 4 C s
Vector 297 Occ=0.000000D+00 E= 3.860691D+00
MO Center= 2.3D-01, 6.4D-01, 2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.096973 6 C s 114 -2.598545 4 C dyy
283 2.562848 11 C py 159 -2.532453 6 C s
101 2.412878 4 C s 277 2.073794 11 C s
95 2.053740 4 C py 209 2.054641 8 C dxy
298 2.010621 11 C dyy 72 1.888497 3 O s
Vector 298 Occ=0.000000D+00 E= 3.913102D+00
MO Center= -1.0D-01, 3.6D-01, -4.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.987002 10 C s 281 -8.658954 11 C s
97 7.270389 4 C s 194 -6.883793 8 C s
126 -6.242681 5 C s 155 5.984798 6 C s
159 4.003876 6 C s 254 3.633693 10 C py
101 -3.061734 4 C s 128 2.826733 5 C py
Vector 299 Occ=0.000000D+00 E= 3.924228D+00
MO Center= 3.5D-01, -1.5D-01, 5.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.794465 10 C s 281 -3.840763 11 C s
126 -3.763016 5 C s 194 -3.172742 8 C s
97 2.995096 4 C s 254 2.224097 10 C py
389 -2.182164 15 H s 143 2.114397 5 C dyy
314 2.011430 12 N s 198 1.875243 8 C s
Vector 300 Occ=0.000000D+00 E= 3.952607D+00
MO Center= 1.0D+00, 1.5D+00, 1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.419940 8 C s 130 -2.796941 5 C s
101 2.169916 4 C s 126 1.983490 5 C s
159 -1.667371 6 C s 100 -1.555818 4 C pz
43 -1.487500 2 N s 257 -1.217262 10 C px
283 -1.129591 11 C py 102 1.093011 4 C px
Vector 301 Occ=0.000000D+00 E= 3.966250D+00
MO Center= 7.4D-01, 4.9D-01, 7.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.789551 6 C s 176 4.790964 7 H s
170 -4.750879 6 C dxy 281 -4.146254 11 C s
171 -3.657047 6 C dxz 254 2.653972 10 C py
126 -2.624304 5 C s 161 -2.405015 6 C py
209 -2.400354 8 C dxy 173 -2.278816 6 C dyz
Vector 302 Occ=0.000000D+00 E= 3.982293D+00
MO Center= 2.3D-01, 7.2D-01, 3.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.813277 5 C s 97 -6.831730 4 C s
155 -5.944145 6 C s 281 5.715602 11 C s
122 -5.147970 5 C s 143 -4.707457 5 C dyy
389 4.587783 15 H s 151 3.534966 6 C s
176 -3.470037 7 H s 252 -3.220559 10 C s
Vector 303 Occ=0.000000D+00 E= 4.005993D+00
MO Center= 9.1D-01, 1.8D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.671235 6 C s 155 3.529111 6 C s
126 -2.928481 5 C s 194 -2.778125 8 C s
281 -2.293609 11 C s 101 -2.131053 4 C s
252 2.059900 10 C s 97 1.835570 4 C s
170 1.694745 6 C dxy 209 1.667329 8 C dxy
Vector 304 Occ=0.000000D+00 E= 4.077514D+00
MO Center= 4.7D-01, 1.7D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.130434 4 C s 298 -4.006084 11 C dyy
97 -3.855316 4 C s 277 -3.479837 11 C s
151 3.125928 6 C s 281 3.111332 11 C s
114 2.822878 4 C dyy 172 2.651475 6 C dyy
198 2.604977 8 C s 176 -2.550209 7 H s
Vector 305 Occ=0.000000D+00 E= 4.128883D+00
MO Center= 8.4D-01, 4.2D-01, 7.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.972314 15 H s 252 -2.789855 10 C s
143 -2.605959 5 C dyy 209 2.430548 8 C dxy
171 2.382386 6 C dxz 176 -2.234707 7 H s
170 2.219572 6 C dxy 159 2.115087 6 C s
97 1.966334 4 C s 223 -1.847834 9 O s
Vector 306 Occ=0.000000D+00 E= 4.155008D+00
MO Center= 6.5D-01, 1.1D+00, 7.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.550639 4 C s 126 -3.431641 5 C s
256 3.197500 10 C s 252 -2.711324 10 C s
194 2.395743 8 C s 200 2.293853 8 C py
257 2.274243 10 C px 161 2.246409 6 C py
281 -2.064566 11 C s 93 -1.869103 4 C s
Vector 307 Occ=0.000000D+00 E= 4.216887D+00
MO Center= 1.0D+00, 1.6D+00, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.709940 6 C s 159 -5.827874 6 C s
126 -4.580640 5 C s 127 -4.571808 5 C px
157 4.552095 6 C py 198 -4.017340 8 C s
156 -3.695497 6 C px 99 -3.627118 4 C py
101 3.566954 4 C s 129 -3.292455 5 C pz
Vector 308 Occ=0.000000D+00 E= 4.253803D+00
MO Center= 1.0D+00, 5.7D-01, 9.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.283629 7 H s 159 3.846210 6 C s
171 -3.346751 6 C dxz 252 2.926940 10 C s
101 -2.836629 4 C s 155 -2.767737 6 C s
389 -2.679999 15 H s 281 -2.516325 11 C s
194 2.415110 8 C s 143 2.330239 5 C dyy
Vector 309 Occ=0.000000D+00 E= 4.309541D+00
MO Center= 1.4D-01, 5.5D-01, 2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 4.071830 11 C dyy 115 -3.411710 4 C dyz
209 3.020442 8 C dxy 170 2.873744 6 C dxy
281 2.869046 11 C s 151 -2.705893 6 C s
172 -2.651339 6 C dyy 198 2.627223 8 C s
277 2.621130 11 C s 266 -2.572565 10 C dxx
Vector 310 Occ=0.000000D+00 E= 4.401040D+00
MO Center= -5.5D-01, -1.0D+00, -6.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.260135 11 C py 99 2.851660 4 C py
198 -2.455866 8 C s 97 -2.184639 4 C s
253 -1.824062 10 C px 281 1.770736 11 C s
101 -1.606393 4 C s 343 1.599473 13 O s
317 -1.501440 12 N pz 372 -1.487417 14 O s
Vector 311 Occ=0.000000D+00 E= 4.437587D+00
MO Center= -7.9D-01, 7.2D-01, -8.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.802133 6 C s 101 -6.737351 4 C s
103 -3.418144 4 C py 131 -3.245168 5 C px
72 -2.711920 3 O s 104 -2.660906 4 C pz
45 2.476351 2 N py 133 -2.257628 5 C pz
130 -2.127226 5 C s 160 -1.990461 6 C px
Vector 312 Occ=0.000000D+00 E= 4.524642D+00
MO Center= -2.2D-02, 4.8D-01, 9.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.662138 11 C s 126 3.434940 5 C s
97 2.484769 4 C s 277 1.592663 11 C s
93 -1.267108 4 C s 223 1.221989 9 O s
249 1.160573 10 C px 132 1.136721 5 C py
176 -1.116366 7 H s 122 -1.014302 5 C s
Vector 313 Occ=0.000000D+00 E= 4.609601D+00
MO Center= -2.0D-01, -9.3D-01, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.896535 4 C s 198 2.677828 8 C s
389 -2.629339 15 H s 143 2.248449 5 C dyy
159 -1.975381 6 C s 176 1.966056 7 H s
97 1.949366 4 C s 103 1.805079 4 C py
252 -1.771426 10 C s 133 1.619493 5 C pz
Vector 314 Occ=0.000000D+00 E= 4.691434D+00
MO Center= -6.4D-01, 1.5D+00, -8.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.292230 2 N s 126 -2.008175 5 C s
252 1.845801 10 C s 101 1.808634 4 C s
122 1.687827 5 C s 114 -1.646262 4 C dyy
248 -1.607206 10 C s 93 -1.570191 4 C s
159 -1.391373 6 C s 298 1.382819 11 C dyy
Vector 315 Occ=0.000000D+00 E= 4.748963D+00
MO Center= 1.3D-01, -2.9D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.610221 15 H s 176 -3.135680 7 H s
143 -2.928673 5 C dyy 97 -2.531116 4 C s
171 2.307784 6 C dxz 310 -2.079242 12 N s
93 1.995326 4 C s 144 -1.680321 5 C dyz
122 -1.640819 5 C s 159 -1.648508 6 C s
Vector 316 Occ=0.000000D+00 E= 4.805265D+00
MO Center= -5.2D-01, 1.3D+00, -6.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.087322 5 C s 159 2.075137 6 C s
256 -1.559066 10 C s 298 -1.203408 11 C dyy
48 1.074043 2 N dxy 257 -1.065249 10 C px
54 -1.016440 2 N dxy 283 -0.967236 11 C py
99 -0.942188 4 C py 132 0.942478 5 C py
Vector 317 Occ=0.000000D+00 E= 4.828833D+00
MO Center= 8.9D-01, 6.0D-01, 1.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.289139 6 C s 194 1.662063 8 C s
389 1.429108 15 H s 177 -1.345254 7 H s
160 1.310377 6 C px 130 1.268438 5 C s
126 1.259654 5 C s 200 -1.214237 8 C py
201 -1.196824 8 C pz 176 -1.172116 7 H s
Vector 318 Occ=0.000000D+00 E= 4.853787D+00
MO Center= -2.6D-01, -5.2D-01, -1.8D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.505314 10 C s 256 2.405083 10 C s
281 -2.077489 11 C s 200 1.694612 8 C py
257 1.662658 10 C px 159 -1.557767 6 C s
283 1.334144 11 C py 310 -1.269610 12 N s
161 1.222387 6 C py 143 -1.160801 5 C dyy
Vector 319 Occ=0.000000D+00 E= 4.863940D+00
MO Center= -7.5D-01, 1.1D+00, -9.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.039283 10 C s 281 -2.439679 11 C s
126 -2.105565 5 C s 310 -1.536773 12 N s
155 1.506369 6 C s 39 1.326271 2 N s
389 -1.070715 15 H s 97 1.056542 4 C s
128 1.057999 5 C py 122 0.985635 5 C s
Vector 320 Occ=0.000000D+00 E= 4.897451D+00
MO Center= -4.1D-01, -1.7D+00, 2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.989657 11 C s 97 -3.258283 4 C s
252 -2.948362 10 C s 155 -2.510768 6 C s
126 1.693186 5 C s 254 -1.533101 10 C py
223 1.404011 9 O s 198 1.276886 8 C s
196 1.208959 8 C py 209 1.181759 8 C dxy
Vector 321 Occ=0.000000D+00 E= 4.994941D+00
MO Center= -4.8D-01, 5.8D-01, -4.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.266408 3 O s 310 2.259088 12 N s
45 -1.716155 2 N py 14 -1.656996 1 O s
95 1.351132 4 C py 281 -1.347277 11 C s
298 1.342785 11 C dyy 277 1.106165 11 C s
268 -1.093363 10 C dxz 97 1.072081 4 C s
Vector 322 Occ=0.000000D+00 E= 5.001250D+00
MO Center= -1.8D-01, -1.8D+00, 4.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.047718 13 O s 372 -2.179428 14 O s
317 -1.985993 12 N pz 315 -1.919063 12 N px
310 -1.441278 12 N s 314 -1.438516 12 N s
256 1.414626 10 C s 259 1.347824 10 C pz
97 1.288856 4 C s 328 -1.189134 12 N dyz
Vector 323 Occ=0.000000D+00 E= 5.021745D+00
MO Center= -5.5D-01, 1.4D+00, -9.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.396549 8 C s 130 -1.508233 5 C s
343 -1.495486 13 O s 14 -1.472390 1 O s
97 -1.381394 4 C s 317 1.114130 12 N pz
372 1.045435 14 O s 257 -0.974946 10 C px
159 0.958391 6 C s 161 0.945151 6 C py
Vector 324 Occ=0.000000D+00 E= 5.042845D+00
MO Center= -1.0D+00, 2.0D+00, -1.7D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 1.482370 10 C s 198 -1.276035 8 C s
281 -1.269785 11 C s 155 1.199242 6 C s
7 -1.051948 1 O px 44 1.030714 2 N px
130 0.968233 5 C s 126 -0.931916 5 C s
65 -0.863048 3 O px 3 0.838927 1 O px
Vector 325 Occ=0.000000D+00 E= 5.045367D+00
MO Center= -4.8D-01, -7.9D-01, -1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -5.066500 10 C s 198 4.683987 8 C s
257 -4.079661 10 C px 259 -3.486945 10 C pz
372 2.933232 14 O s 159 2.867890 6 C s
315 2.845884 12 N px 72 2.587482 3 O s
45 -2.530475 2 N py 14 -2.476001 1 O s
Vector 326 Occ=0.000000D+00 E= 5.056169D+00
MO Center= -6.7D-01, -6.7D-01, -2.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.147549 6 C s 198 -2.120382 8 C s
200 -1.978316 8 C py 281 -1.642598 11 C s
314 1.617083 12 N s 130 1.462685 5 C s
160 1.244974 6 C px 258 1.243496 10 C py
43 -1.178342 2 N s 14 1.163440 1 O s
Vector 327 Occ=0.000000D+00 E= 5.058379D+00
MO Center= -6.2D-01, -1.9D+00, -5.9D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.589207 6 C s 256 -2.398519 10 C s
257 -2.097287 10 C px 97 1.645009 4 C s
14 1.564292 1 O s 200 -1.571646 8 C py
281 -1.536039 11 C s 287 1.404942 11 C py
283 -1.331575 11 C py 45 1.315004 2 N py
Vector 328 Occ=0.000000D+00 E= 5.073865D+00
MO Center= -1.4D-01, -6.8D-01, 1.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.516107 8 C s 130 -2.334081 5 C s
314 -2.153114 12 N s 43 -1.990725 2 N s
281 -1.953954 11 C s 101 1.797475 4 C s
159 -1.669041 6 C s 97 1.604991 4 C s
194 -1.393871 8 C s 72 1.255156 3 O s
Vector 329 Occ=0.000000D+00 E= 5.089384D+00
MO Center= -5.1D-01, 1.2D+00, -8.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.179528 8 C s 101 3.320617 4 C s
130 -3.147538 5 C s 256 -3.158536 10 C s
257 -2.301299 10 C px 43 2.163219 2 N s
259 -2.121014 10 C pz 57 1.981255 2 N dyz
115 -1.862318 4 C dyz 102 1.754255 4 C px
Vector 330 Occ=0.000000D+00 E= 5.115972D+00
MO Center= 1.3D+00, -8.7D-01, 7.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.519164 6 C s 201 -1.930523 8 C pz
257 -1.706012 10 C px 200 -1.508312 8 C py
256 -1.473930 10 C s 161 -1.453399 6 C py
314 -1.421039 12 N s 198 -1.289477 8 C s
122 -1.178349 5 C s 222 1.172031 9 O pz
Vector 331 Occ=0.000000D+00 E= 5.151284D+00
MO Center= 8.5D-01, 1.3D+00, 9.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.556615 5 C dyy 151 -2.136249 6 C s
169 -1.968070 6 C dxx 171 -1.919048 6 C dxz
122 1.801233 5 C s 314 -1.783300 12 N s
256 1.630030 10 C s 152 1.597022 6 C px
259 1.571110 10 C pz 343 1.478139 13 O s
Vector 332 Occ=0.000000D+00 E= 5.197083D+00
MO Center= -2.8D-01, -1.4D+00, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.218577 12 N s 314 -5.744389 12 N s
281 -3.883785 11 C s 155 3.442864 6 C s
126 -3.209844 5 C s 39 3.015409 2 N s
194 -2.760164 8 C s 43 -2.738466 2 N s
343 2.453855 13 O s 248 -2.280217 10 C s
Vector 333 Occ=0.000000D+00 E= 5.238842D+00
MO Center= -5.0D-01, 1.3D+00, -7.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.470814 2 N s 281 -3.377349 11 C s
43 -3.304160 2 N s 93 -3.300712 4 C s
126 -3.285760 5 C s 114 -2.719295 4 C dyy
252 2.559252 10 C s 100 2.362775 4 C pz
159 2.332988 6 C s 279 2.167475 11 C py
Vector 334 Occ=0.000000D+00 E= 5.356732D+00
MO Center= 5.1D-01, -1.5D+00, 5.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 3.605614 10 C s 200 3.146082 8 C py
159 -2.833737 6 C s 161 2.770041 6 C py
257 2.774700 10 C px 155 2.513715 6 C s
201 1.877975 8 C pz 126 -1.763801 5 C s
196 -1.733403 8 C py 157 -1.688843 6 C py
Vector 335 Occ=0.000000D+00 E= 5.431492D+00
MO Center= -2.7D-01, -1.8D+00, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 2.427803 12 N dxz 198 1.805609 8 C s
312 -1.621643 12 N py 155 -1.517167 6 C s
327 -1.366782 12 N dyy 57 -1.323960 2 N dyz
268 -1.277396 10 C dxz 101 1.258109 4 C s
254 -1.194258 10 C py 194 1.134651 8 C s
Vector 336 Occ=0.000000D+00 E= 5.464786D+00
MO Center= -9.2D-02, 1.2D-01, -2.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.453786 2 N dyz 155 -2.253484 6 C s
126 2.146888 5 C s 267 2.016679 10 C dxy
196 2.004127 8 C py 328 1.666465 12 N dyz
277 1.602082 11 C s 270 1.542749 10 C dyz
100 -1.534017 4 C pz 253 1.467057 10 C px
Vector 337 Occ=0.000000D+00 E= 5.472436D+00
MO Center= -1.5D-01, 8.7D-02, -2.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.873498 11 C py 57 2.443831 2 N dyz
97 -2.427537 4 C s 253 -2.326593 10 C px
281 2.133148 11 C s 99 2.099021 4 C py
161 1.884665 6 C py 267 -1.846408 10 C dxy
279 1.734824 11 C py 256 1.714145 10 C s
Vector 338 Occ=0.000000D+00 E= 5.479383D+00
MO Center= -9.3D-01, 1.6D+00, -1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.625835 4 C dyz 56 -2.037430 2 N dyy
58 1.904353 2 N dzz 281 -1.512937 11 C s
113 1.461878 4 C dxz 55 1.338834 2 N dxz
116 1.300384 4 C dzz 8 -1.192012 1 O py
122 -1.179162 5 C s 42 1.150930 2 N pz
Vector 339 Occ=0.000000D+00 E= 6.341087D+00
MO Center= -5.8D-01, -1.8D+00, 1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 2.311504 10 C s 310 2.239033 12 N s
198 -2.018978 8 C s 314 -1.906927 12 N s
306 -1.823477 12 N s 326 -1.496469 12 N dxz
329 -1.391260 12 N dzz 324 -1.363809 12 N dxx
257 1.327978 10 C px 259 1.200408 10 C pz
Vector 340 Occ=0.000000D+00 E= 6.348039D+00
MO Center= 8.9D-01, -2.3D-01, 2.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 2.299970 8 C s 176 2.104315 7 H s
209 -2.025274 8 C dxy 171 -1.839149 6 C dxz
208 1.769534 8 C dxx 39 -1.596070 2 N s
191 1.527063 8 C px 220 1.516916 9 O px
169 -1.430218 6 C dxx 122 1.408936 5 C s
Vector 341 Occ=0.000000D+00 E= 6.381207D+00
MO Center= 3.2D-01, 8.0D-01, -3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.343084 8 C dxy 171 1.605137 6 C dxz
191 -1.590543 8 C px 176 -1.559226 7 H s
115 -1.496605 4 C dyz 66 1.429837 3 O py
56 1.411270 2 N dyy 298 1.368171 11 C dyy
314 1.327186 12 N s 39 -1.312260 2 N s
Vector 342 Occ=0.000000D+00 E= 6.437827D+00
MO Center= -1.1D+00, 2.2D+00, -1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.957804 2 N py 99 -1.656360 4 C py
14 1.627495 1 O s 38 1.521576 2 N pz
41 1.511779 2 N py 9 1.368673 1 O pz
72 -1.325293 3 O s 68 -1.293002 3 O s
10 1.283315 1 O s 66 1.268592 3 O py
Vector 343 Occ=0.000000D+00 E= 6.440372D+00
MO Center= -3.8D-01, -2.7D+00, 6.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 2.035907 12 N pz 343 -1.776134 13 O s
307 1.664779 12 N px 313 1.489679 12 N pz
328 -1.470338 12 N dyz 372 1.440563 14 O s
338 1.394338 13 O pz 368 1.315098 14 O s
325 -1.284853 12 N dxy 339 -1.243006 13 O s
Vector 344 Occ=0.000000D+00 E= 6.726816D+00
MO Center= -1.1D+00, 2.3D+00, -1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.443010 11 C s 19 -1.290066 1 O dxy
78 -0.839563 3 O dxz 159 0.805219 6 C s
252 -0.722778 10 C s 99 0.657614 4 C py
126 -0.648152 5 C s 25 0.626652 1 O dxy
101 -0.575175 4 C s 22 0.551688 1 O dyz
Vector 345 Occ=0.000000D+00 E= 6.740683D+00
MO Center= -3.7D-01, -2.8D+00, 7.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.123787 4 C s 155 1.061868 6 C s
283 -1.058586 11 C py 194 -1.039876 8 C s
256 0.808050 10 C s 351 -0.790807 13 O dyz
347 0.700630 13 O dxx 252 -0.686439 10 C s
377 -0.683176 14 O dxy 253 0.676092 10 C px
Vector 346 Occ=0.000000D+00 E= 6.755279D+00
MO Center= -9.9D-01, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.990918 3 O dxz 19 -0.897244 1 O dxy
39 0.733618 2 N s 198 -0.728962 8 C s
281 -0.720879 11 C s 99 -0.701239 4 C py
130 0.635262 5 C s 20 0.618043 1 O dxz
101 0.518108 4 C s 84 -0.514997 3 O dxz
Vector 347 Occ=0.000000D+00 E= 6.778799D+00
MO Center= -4.3D-01, -2.6D+00, 4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.929529 4 C s 281 -1.465522 11 C s
283 -1.316434 11 C py 103 1.052454 4 C py
101 0.949967 4 C s 99 -0.873367 4 C py
253 0.823790 10 C px 377 -0.791270 14 O dxy
198 0.656879 8 C s 200 -0.636883 8 C py
Vector 348 Occ=0.000000D+00 E= 6.799857D+00
MO Center= 2.0D+00, -1.3D+00, 9.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.070274 9 O dyz 232 -0.867385 9 O dxy
343 -0.754579 13 O s 236 0.682795 9 O dzz
281 0.667259 11 C s 283 0.652193 11 C py
252 -0.646995 10 C s 99 0.599057 4 C py
241 -0.586861 9 O dyz 97 -0.580584 4 C s
Vector 349 Occ=0.000000D+00 E= 6.819957D+00
MO Center= -9.1D-01, 1.9D+00, -1.4D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.644653 2 N s 101 -1.118890 4 C s
159 1.039977 6 C s 281 -0.998538 11 C s
99 -0.968076 4 C py 78 -0.944429 3 O dxz
314 -0.803342 12 N s 103 -0.769433 4 C py
72 -0.690241 3 O s 132 0.660047 5 C py
Vector 350 Occ=0.000000D+00 E= 6.828873D+00
MO Center= -6.0D-01, -1.6D+00, 1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.037529 12 N s 194 -1.218952 8 C s
159 1.210400 6 C s 256 -1.202877 10 C s
380 0.987710 14 O dyz 281 -0.919856 11 C s
348 -0.883763 13 O dxy 101 -0.834026 4 C s
343 -0.822833 13 O s 254 0.806986 10 C py
Vector 351 Occ=0.000000D+00 E= 6.836886D+00
MO Center= -7.7D-01, -1.6D+00, -9.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.255975 12 N pz 99 -0.999934 4 C py
343 -0.997408 13 O s 368 0.998688 14 O s
311 0.972434 12 N px 380 -0.969387 14 O dyz
339 -0.963721 13 O s 281 -0.922820 11 C s
97 0.914332 4 C s 41 0.877389 2 N py
Vector 352 Occ=0.000000D+00 E= 6.839927D+00
MO Center= -7.6D-01, 4.8D-01, -9.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.388262 2 N py 68 -1.168586 3 O s
256 1.143219 10 C s 252 1.046759 10 C s
10 1.009061 1 O s 314 -0.852497 12 N s
348 0.847921 13 O dxy 42 0.818233 2 N pz
259 0.795424 10 C pz 99 -0.747332 4 C py
Vector 353 Occ=0.000000D+00 E= 6.861965D+00
MO Center= 2.2D+00, -1.2D+00, 1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.506768 8 C dxy 314 -1.331354 12 N s
212 1.084201 8 C dyz 233 1.074526 9 O dxz
235 1.068078 9 O dyz 170 1.006583 6 C dxy
266 -1.010449 10 C dxx 298 0.971032 11 C dyy
248 -0.951561 10 C s 126 0.914526 5 C s
Vector 354 Occ=0.000000D+00 E= 6.933158D+00
MO Center= -1.0D+00, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.495153 11 C s 77 1.318949 3 O dxy
99 1.075921 4 C py 126 -0.980640 5 C s
83 -0.955274 3 O dxy 283 0.845554 11 C py
20 0.814921 1 O dxz 54 -0.637032 2 N dxy
26 -0.613140 1 O dxz 80 -0.604280 3 O dyz
Vector 355 Occ=0.000000D+00 E= 6.947951D+00
MO Center= -3.5D-01, -2.8D+00, 7.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.356968 11 C py 97 1.330162 4 C s
253 0.872919 10 C px 194 -0.854889 8 C s
348 0.831048 13 O dxy 252 -0.763179 10 C s
352 0.711881 13 O dzz 380 0.648195 14 O dyz
99 -0.637393 4 C py 155 0.638338 6 C s
Vector 356 Occ=0.000000D+00 E= 6.968737D+00
MO Center= -9.9D-01, 1.7D+00, -1.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.523042 4 C s 126 -1.478647 5 C s
281 -1.320647 11 C s 77 1.047735 3 O dxy
252 0.850577 10 C s 159 0.787193 6 C s
83 -0.721500 3 O dxy 19 -0.679861 1 O dxy
20 -0.665157 1 O dxz 98 0.653994 4 C px
Vector 357 Occ=0.000000D+00 E= 6.988018D+00
MO Center= -7.3D-01, -2.2D+00, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.169640 11 C s 252 -2.735127 10 C s
155 -1.570621 6 C s 254 -1.493918 10 C py
126 1.469209 5 C s 97 -1.219325 4 C s
253 1.174153 10 C px 196 1.126859 8 C py
282 0.844519 11 C px 283 -0.835442 11 C py
Vector 358 Occ=0.000000D+00 E= 7.032445D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -1.094371 9 O dyz 233 1.031421 9 O dxz
241 0.812065 9 O dyz 239 -0.756766 9 O dxz
231 -0.745942 9 O dxx 254 -0.702021 10 C py
253 -0.697105 10 C px 159 0.691348 6 C s
281 0.656264 11 C s 212 0.551987 8 C dyz
Vector 359 Occ=0.000000D+00 E= 7.039997D+00
MO Center= -1.0D+00, 2.4D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.242970 3 O dyz 155 -1.075780 6 C s
41 -1.012217 2 N py 22 -0.870042 1 O dyz
86 -0.864791 3 O dyz 10 -0.791119 1 O s
68 0.757363 3 O s 99 0.760589 4 C py
42 -0.731955 2 N pz 97 -0.661866 4 C s
Vector 360 Occ=0.000000D+00 E= 7.046655D+00
MO Center= -4.8D-01, -2.8D+00, 5.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.326412 11 C s 97 -1.103898 4 C s
349 -0.953304 13 O dxz 252 -0.924732 10 C s
313 0.874354 12 N pz 378 0.786505 14 O dxz
339 -0.745086 13 O s 368 0.731034 14 O s
99 0.704624 4 C py 377 -0.700432 14 O dxy
Vector 361 Occ=0.000000D+00 E= 7.178145D+00
MO Center= -6.0D-01, -2.0D+00, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.556221 12 N s 314 -1.485652 12 N s
281 1.471533 11 C s 312 -1.351309 12 N py
256 1.258026 10 C s 39 -1.040084 2 N s
254 -1.042234 10 C py 99 0.982884 4 C py
377 -0.976115 14 O dxy 383 0.946715 14 O dxy
Vector 362 Occ=0.000000D+00 E= 7.182597D+00
MO Center= -9.8D-01, 1.6D+00, -1.4D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.358957 4 C s 39 2.311421 2 N s
283 1.886204 11 C py 43 1.613232 2 N s
252 1.566613 10 C s 100 1.524320 4 C pz
42 1.266551 2 N pz 41 -1.191780 2 N py
80 -1.042079 3 O dyz 57 1.008057 2 N dyz
Vector 363 Occ=0.000000D+00 E= 7.275447D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.359687 6 C s 155 -2.022715 6 C s
211 -1.749750 8 C dyy 223 1.589730 9 O s
209 1.339943 8 C dxy 151 1.274973 6 C s
256 -1.246939 10 C s 200 -1.181710 8 C py
210 1.156098 8 C dxz 101 -1.140538 4 C s
Vector 364 Occ=0.000000D+00 E= 7.285738D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.966398 9 O s 252 -4.072852 10 C s
155 -3.001038 6 C s 195 -2.956859 8 C px
208 -2.639836 8 C dxx 194 2.360671 8 C s
126 2.201990 5 C s 224 -2.205725 9 O px
196 2.101639 8 C py 225 1.982591 9 O py
Vector 365 Occ=0.000000D+00 E= 7.382620D+00
MO Center= -9.6D-01, 2.3D+00, -1.6D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.570916 3 O s 10 2.842548 1 O s
43 2.498371 2 N s 198 2.240485 8 C s
256 -2.176193 10 C s 70 -1.755978 3 O py
39 -1.619250 2 N s 281 -1.612364 11 C s
101 1.435819 4 C s 35 -1.412028 2 N s
Vector 366 Occ=0.000000D+00 E= 7.385163D+00
MO Center= -5.2D-01, -2.6D+00, 5.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.234386 14 O s 339 3.073880 13 O s
314 2.767438 12 N s 155 2.211617 6 C s
126 -1.889310 5 C s 312 1.874989 12 N py
198 -1.645176 8 C s 194 -1.525533 8 C s
310 -1.470904 12 N s 306 -1.368455 12 N s
Vector 367 Occ=0.000000D+00 E= 7.431311D+00
MO Center= -5.8D-01, -2.1D+00, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.925358 13 O s 368 -3.879956 14 O s
313 -2.661606 12 N pz 311 -2.423097 12 N px
68 1.694762 3 O s 10 -1.299286 1 O s
41 -1.220903 2 N py 342 -1.182148 13 O pz
252 1.169925 10 C s 369 -1.158658 14 O px
Vector 368 Occ=0.000000D+00 E= 7.450493D+00
MO Center= -1.0D+00, 1.6D+00, -1.5D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.077176 1 O s 68 -4.035357 3 O s
99 -3.492372 4 C py 41 3.441749 2 N py
281 -3.228906 11 C s 97 2.713868 4 C s
42 2.610437 2 N pz 283 -2.449714 11 C py
13 1.780047 1 O pz 155 1.757095 6 C s
Vector 369 Occ=0.000000D+00 E= 8.567282D+00
MO Center= -3.8D-01, 1.3D-01, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.408098 11 C s 281 3.410404 11 C s
97 3.361964 4 C s 93 3.333159 4 C s
248 2.847063 10 C s 43 -2.468821 2 N s
252 2.442247 10 C s 289 -2.306740 11 C dxx
294 -2.309338 11 C dzz 292 -2.232414 11 C dyy
Vector 370 Occ=0.000000D+00 E= 8.647804D+00
MO Center= 7.5D-01, 1.2D+00, 9.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.837246 5 C s 151 4.441725 6 C s
155 4.049404 6 C s 126 3.532491 5 C s
159 -2.471825 6 C s 101 2.450635 4 C s
137 -2.148066 5 C dyy 139 -2.141855 5 C dzz
168 -2.146403 6 C dzz 134 -2.130661 5 C dxx
Vector 371 Occ=0.000000D+00 E= 8.798608D+00
MO Center= -3.2D-02, 1.5D-01, 2.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.729127 4 C s 252 -5.678623 10 C s
248 -4.266944 10 C s 93 4.113513 4 C s
314 3.157438 12 N s 43 -2.424887 2 N s
260 2.182687 10 C dxx 265 2.184100 10 C dzz
263 2.171999 10 C dyy 105 -2.139323 4 C dxx
Vector 372 Occ=0.000000D+00 E= 8.850183D+00
MO Center= 1.4D+00, -3.1D-01, 8.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.597265 8 C s 190 5.718212 8 C s
198 -3.209332 8 C s 202 -2.946077 8 C dxx
205 -2.926360 8 C dyy 207 -2.915526 8 C dzz
159 -2.655061 6 C s 208 -2.640297 8 C dxx
211 -2.532208 8 C dyy 213 -2.534211 8 C dzz
Vector 373 Occ=0.000000D+00 E= 8.948585D+00
MO Center= 7.8D-01, 8.8D-01, 8.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.172916 6 C s 126 -6.423048 5 C s
159 -4.731876 6 C s 194 -3.638307 8 C s
151 3.544151 6 C s 122 -3.289080 5 C s
256 2.422817 10 C s 281 2.342352 11 C s
101 2.213598 4 C s 169 -2.180870 6 C dxx
Vector 374 Occ=0.000000D+00 E= 9.015747D+00
MO Center= -2.1D-01, 2.3D-01, -7.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.420823 11 C s 97 -8.334400 4 C s
252 -6.963524 10 C s 126 4.337685 5 C s
277 3.464195 11 C s 155 -3.328537 6 C s
43 2.896585 2 N s 93 -2.838035 4 C s
248 -2.775440 10 C s 194 2.760072 8 C s
Vector 375 Occ=0.000000D+00 E= 1.270630D+01
MO Center= -7.6D-01, 9.3D-01, -8.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.107099 2 N s 35 5.882531 2 N s
306 -3.559453 12 N s 310 -3.571553 12 N s
47 -2.782853 2 N dxx 50 -2.761815 2 N dyy
52 -2.772755 2 N dzz 198 2.282479 8 C s
53 -2.267653 2 N dxx 56 -2.264920 2 N dyy
Vector 376 Occ=0.000000D+00 E= 1.271727D+01
MO Center= -5.0D-01, -1.2D+00, -2.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.254727 12 N s 306 5.832783 12 N s
39 4.066225 2 N s 35 3.466216 2 N s
318 -2.768854 12 N dxx 321 -2.779900 12 N dyy
323 -2.770042 12 N dzz 256 2.520987 10 C s
324 -2.303389 12 N dxx 327 -2.300536 12 N dyy
Vector 377 Occ=0.000000D+00 E= 1.779251D+01
MO Center= 1.6D-01, -1.1D+00, 1.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.746536 12 N s 223 -4.418029 9 O s
219 -4.184316 9 O s 364 3.960815 14 O s
43 -3.754716 2 N s 368 3.532727 14 O s
339 3.273207 13 O s 335 3.255442 13 O s
6 -2.826775 1 O s 343 -2.788532 13 O s
Vector 378 Occ=0.000000D+00 E= 1.781314D+01
MO Center= 6.1D-01, -1.8D+00, 6.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.051069 12 N s 223 5.158959 9 O s
219 4.819863 9 O s 364 3.923007 14 O s
335 3.773757 13 O s 368 3.765272 14 O s
339 3.452504 13 O s 372 -3.186044 14 O s
43 3.166657 2 N s 343 -3.004332 13 O s
Vector 379 Occ=0.000000D+00 E= 1.783665D+01
MO Center= -1.5D-01, 1.2D+00, -9.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.155323 2 N s 101 -5.165563 4 C s
6 4.812029 1 O s 10 4.660411 1 O s
159 4.404507 6 C s 223 -4.284498 9 O s
64 4.071936 3 O s 219 -3.950333 9 O s
68 3.914141 3 O s 72 -3.860458 3 O s
Vector 380 Occ=0.000000D+00 E= 1.801281D+01
MO Center= -8.4D-01, 8.2D-01, -9.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.407925 3 O s 14 -5.292461 1 O s
68 -5.263803 3 O s 64 -4.621013 3 O s
10 4.525717 1 O s 343 4.169865 13 O s
6 3.976999 1 O s 159 -3.851320 6 C s
45 -3.768656 2 N py 372 -3.752806 14 O s
Vector 381 Occ=0.000000D+00 E= 1.803526D+01
MO Center= -6.4D-01, -1.1D+00, -7.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.779691 13 O s 372 -5.926483 14 O s
339 -5.318886 13 O s 72 -4.849411 3 O s
368 4.679277 14 O s 335 -4.532777 13 O s
14 4.277256 1 O s 364 4.043881 14 O s
198 -3.876223 8 C s 317 -3.867676 12 N pz
Vector 382 Occ=0.000000D+00 E= 3.490052D+01
MO Center= 7.1D-01, 6.6D-01, 7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.457425 4 C s 159 -4.473637 6 C s
155 4.280811 6 C s 151 3.671018 6 C s
314 -3.508660 12 N s 126 3.403379 5 C s
194 3.324188 8 C s 122 3.146860 5 C s
147 -2.706014 6 C s 43 -2.644798 2 N s
Vector 383 Occ=0.000000D+00 E= 3.563244D+01
MO Center= 2.9D-01, -3.5D-01, 1.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.108799 8 C s 281 -4.948329 11 C s
277 -4.911034 11 C s 252 -3.474745 10 C s
273 3.144800 11 C s 190 2.986440 8 C s
198 -2.862977 8 C s 186 -2.722680 8 C s
211 -2.283066 8 C dyy 130 2.103532 5 C s
Vector 384 Occ=0.000000D+00 E= 3.573242D+01
MO Center= 5.3D-01, 6.4D-01, 5.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -5.870998 8 C s 126 5.346702 5 C s
198 4.651848 8 C s 122 3.929220 5 C s
281 -3.336605 11 C s 190 -3.012168 8 C s
118 -2.994886 5 C s 130 -2.892829 5 C s
159 2.851988 6 C s 252 2.780984 10 C s
Vector 385 Occ=0.000000D+00 E= 3.586246D+01
MO Center= 8.6D-01, 4.3D-01, 8.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.986979 6 C s 159 -5.388246 6 C s
126 -4.990195 5 C s 252 -4.670565 10 C s
151 3.697701 6 C s 194 -3.462704 8 C s
147 -3.349492 6 C s 248 -3.153877 10 C s
101 2.757765 4 C s 169 -2.671726 6 C dxx
Vector 386 Occ=0.000000D+00 E= 3.613174D+01
MO Center= -1.8D-01, 5.8D-01, -7.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.442205 4 C s 252 -5.112971 10 C s
93 4.825124 4 C s 89 -3.705017 4 C s
43 -3.233997 2 N s 248 -3.225784 10 C s
111 -2.568738 4 C dxx 116 -2.470130 4 C dzz
114 -2.370600 4 C dyy 244 2.348318 10 C s
Vector 387 Occ=0.000000D+00 E= 3.646459D+01
MO Center= 5.8D-03, 3.1D-01, 1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.271846 11 C s 97 -6.866934 4 C s
252 -6.544990 10 C s 126 4.471663 5 C s
248 -3.413202 10 C s 277 3.374802 11 C s
194 3.322705 8 C s 155 -3.121915 6 C s
122 3.076051 5 C s 93 -2.857414 4 C s
Vector 388 Occ=0.000000D+00 E= 5.107847D+01
MO Center= -6.8D-01, 2.5D-01, -6.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.235863 2 N s 310 -5.277628 12 N s
35 4.214159 2 N s 306 -3.564582 12 N s
31 -3.435515 2 N s 198 2.929254 8 C s
302 2.910292 12 N s 256 -2.653161 10 C s
53 -2.100904 2 N dxx 58 -2.078133 2 N dzz
Vector 389 Occ=0.000000D+00 E= 5.116529D+01
MO Center= -5.9D-01, -4.9D-01, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.456633 12 N s 39 5.731626 2 N s
306 4.154194 12 N s 35 3.491797 2 N s
302 -3.440861 12 N s 31 -2.915521 2 N s
256 2.569662 10 C s 327 -2.192479 12 N dyy
324 -2.113546 12 N dxx 329 -2.063968 12 N dzz
Vector 390 Occ=0.000000D+00 E= 6.750773D+01
MO Center= -4.2D-01, -1.5D+00, -2.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.567306 12 N s 368 4.517421 14 O s
43 -3.817554 2 N s 339 3.594744 13 O s
372 -3.595401 14 O s 364 3.366318 14 O s
343 -3.228951 13 O s 223 -2.885332 9 O s
256 -2.815182 10 C s 360 -2.796383 14 O s
Vector 391 Occ=0.000000D+00 E= 6.753926D+01
MO Center= 1.3D+00, -1.4D+00, 7.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.541517 9 O s 314 5.344666 12 N s
219 4.076135 9 O s 43 3.553492 2 N s
215 -3.493584 9 O s 198 3.473966 8 C s
343 -2.943468 13 O s 339 2.873311 13 O s
368 2.482753 14 O s 155 -2.420921 6 C s
Vector 392 Occ=0.000000D+00 E= 6.771675D+01
MO Center= -3.9D-01, 1.1D+00, -1.1D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.163987 2 N s 101 -5.639192 4 C s
10 4.944531 1 O s 159 4.741084 6 C s
14 -4.128281 1 O s 72 -3.924914 3 O s
223 -3.825950 9 O s 68 3.781172 3 O s
6 3.458371 1 O s 103 -3.287677 4 C py
Vector 393 Occ=0.000000D+00 E= 6.834699D+01
MO Center= -7.5D-01, 4.9D-01, -7.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.014885 3 O s 14 -5.400627 1 O s
68 -5.341700 3 O s 343 5.236410 13 O s
159 -4.708715 6 C s 372 -4.598274 14 O s
10 4.182941 1 O s 45 -4.063037 2 N py
339 -4.057681 13 O s 368 3.504901 14 O s
Vector 394 Occ=0.000000D+00 E= 6.846369D+01
MO Center= -6.3D-01, -6.7D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.390933 13 O s 372 -6.276792 14 O s
72 -6.098416 3 O s 339 -5.373051 13 O s
14 5.214018 1 O s 68 4.478187 3 O s
368 4.482477 14 O s 198 -4.408904 8 C s
317 -4.234330 12 N pz 45 4.040874 2 N py
center of mass
--------------
x = -0.02175214 y = -0.03943657 z = -0.02918956
moments of inertia (a.u.)
------------------
3428.403779239776 287.309647106398 -632.985915509769
287.309647106398 1646.255919620993 825.883353688329
-632.985915509769 825.883353688329 3410.279713586309
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.553412 0.133209 0.133209 0.286993
1 0 1 0 1.227636 0.519035 0.519035 0.189566
1 0 0 1 0.820734 0.360280 0.360280 0.100174
2 2 0 0 -55.862870 -235.473991 -235.473991 415.085111
2 1 1 0 2.772581 70.067995 70.067995 -137.363409
2 1 0 1 -3.059622 -163.675166 -163.675166 324.290709
2 0 2 0 -63.179403 -689.107563 -689.107563 1315.035723
2 0 1 1 8.025908 205.811906 205.811906 -403.597903
2 0 0 2 -56.451890 -240.534886 -240.534886 424.617882
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.660071 2.996872 -4.419847 0.000072 -0.000057 -0.000023
2 N -1.722681 4.003617 -2.588884 -0.000120 -0.000003 0.000035
3 O -1.367213 6.250997 -2.293462 -0.000058 0.000028 0.000076
4 C -0.969002 2.350273 -0.526937 0.000142 0.000121 -0.000214
5 C 0.684296 3.283758 1.475279 -0.000078 0.000102 -0.000030
6 C 2.471942 1.716980 2.355904 0.000171 -0.000127 0.000303
7 H 3.948563 2.360381 3.614092 -0.000011 0.000004 -0.000079
8 C 2.730578 -0.964361 1.509848 -0.000165 0.000149 -0.000148
9 O 4.478039 -2.277628 2.073999 0.000018 -0.000051 0.000049
10 C 0.347983 -1.964041 0.168868 0.000152 -0.000194 0.000108
11 C -1.058241 -0.134873 -0.705574 -0.000154 -0.000011 -0.000021
12 N -0.651258 -4.449000 0.877615 -0.000005 0.000007 0.000024
13 O 0.315036 -5.504646 2.656696 0.000030 0.000017 -0.000017
14 O -2.379573 -5.222232 -0.410944 -0.000034 0.000046 -0.000036
15 H 0.620917 5.273551 1.949111 0.000041 -0.000029 -0.000027
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 75.98 |
----------------------------------------
| WALL | 0.04 | 76.07 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -714.57267749 -1.6D-06 0.00017 0.00004 0.00126 0.00507 2933.0
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.21188 0.00002
2 Stretch 2 3 1.21415 0.00003
3 Stretch 2 4 1.45434 -0.00006
4 Stretch 4 5 1.46015 0.00007
5 Stretch 4 11 1.31932 0.00006
6 Stretch 5 6 1.34144 0.00017
7 Stretch 5 15 1.08292 -0.00004
8 Stretch 6 7 1.08157 -0.00006
9 Stretch 6 8 1.49415 -0.00000
10 Stretch 8 9 1.19465 0.00006
11 Stretch 8 10 1.54047 -0.00003
12 Stretch 10 11 1.30568 0.00011
13 Stretch 10 12 1.46610 -0.00007
14 Stretch 12 13 1.20825 -0.00001
15 Stretch 12 14 1.21196 0.00003
16 Bend 1 2 3 126.65159 0.00004
17 Bend 1 2 4 116.59146 -0.00002
18 Bend 2 4 5 120.34486 0.00005
19 Bend 2 4 11 122.41724 0.00000
20 Bend 3 2 4 116.75432 -0.00001
21 Bend 4 5 6 117.74388 -0.00001
22 Bend 4 5 15 118.58119 0.00001
23 Bend 4 11 10 133.88119 0.00000
24 Bend 5 4 11 114.24621 -0.00004
25 Bend 5 6 7 121.92219 0.00001
26 Bend 5 6 8 123.19211 -0.00004
27 Bend 6 5 15 122.84536 -0.00000
28 Bend 6 8 9 123.26080 -0.00003
29 Bend 6 8 10 112.90304 0.00007
30 Bend 7 6 8 114.65945 0.00002
31 Bend 8 10 11 112.03264 0.00001
32 Bend 8 10 12 119.03611 0.00002
33 Bend 9 8 10 123.28991 -0.00004
34 Bend 10 12 13 117.47607 -0.00000
35 Bend 10 12 14 115.53490 -0.00003
36 Bend 11 10 12 123.36937 -0.00004
37 Bend 13 12 14 126.98901 0.00003
38 Torsion 1 2 4 5 165.75231 -0.00003
39 Torsion 1 2 4 11 6.45178 -0.00006
40 Torsion 2 4 5 6 -140.65451 -0.00005
41 Torsion 2 4 5 15 29.21904 -0.00005
42 Torsion 2 4 11 10 144.69800 0.00004
43 Torsion 3 2 4 5 -14.79721 -0.00003
44 Torsion 3 2 4 11 -174.09774 -0.00006
45 Torsion 4 5 6 7 170.06158 -0.00002
46 Torsion 4 5 6 8 -4.17908 -0.00000
47 Torsion 4 11 10 8 -5.87220 0.00001
48 Torsion 4 11 10 12 147.44306 0.00002
49 Torsion 5 4 11 10 -15.75667 -0.00000
50 Torsion 5 6 8 9 171.44644 0.00001
51 Torsion 5 6 8 10 -16.78967 -0.00001
52 Torsion 6 5 4 11 20.24345 -0.00002
53 Torsion 6 8 10 11 21.21723 0.00001
54 Torsion 6 8 10 12 -133.38114 0.00002
55 Torsion 7 6 5 15 0.65126 -0.00002
56 Torsion 7 6 8 9 -3.17585 0.00002
57 Torsion 7 6 8 10 168.58804 0.00000
58 Torsion 8 6 5 15 -173.58941 -0.00000
59 Torsion 8 10 12 13 6.65088 -0.00001
60 Torsion 8 10 12 14 -173.30074 -0.00001
61 Torsion 9 8 10 11 -167.02165 -0.00001
62 Torsion 9 8 10 12 38.37998 0.00000
63 Torsion 11 4 5 15 -169.88300 -0.00001
64 Torsion 11 10 12 13 -144.91634 -0.00001
65 Torsion 11 10 12 14 35.13204 -0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 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 : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37851E-06
Largest S eigenvalue : 5.52027E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.38D-06 1.64D-06 5.52D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Time after variat. SCF: 2937.9
Time prior to 1st pass: 2938.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250246
Stack Space remaining (MW): 62.26 62256748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -714.5726484862 -1.46D+03 8.69D-05 1.87D-04 2969.6
d= 0,ls=0.0,diis 2 -714.5726790815 -3.06D-05 9.07D-06 4.08D-06 3001.2
d= 0,ls=0.0,diis 3 -714.5726793021 -2.21D-07 5.40D-06 5.89D-06 3033.5
Total DFT energy = -714.572679302112
One electron energy = -2462.030143665192
Coulomb energy = 1086.652531092646
Exchange-Corr. energy = -89.070765090104
Nuclear repulsion energy = 749.875698360537
Numeric. integr. density = 92.000005007123
Total iterative time = 95.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.928425D+01
MO Center= -7.2D-01, 3.3D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552765 3 O s 60 0.464465 3 O s
72 -0.049864 3 O s 68 0.037824 3 O s
43 0.036741 2 N s 101 -0.034590 4 C s
159 0.030841 6 C s
Vector 2 Occ=2.000000D+00 E=-1.928236D+01
MO Center= -1.4D+00, 1.6D+00, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552757 1 O s 2 0.464504 1 O s
14 -0.041634 1 O s 10 0.036446 1 O s
43 0.032280 2 N s
Vector 3 Occ=2.000000D+00 E=-1.927800D+01
MO Center= 1.7D-01, -2.9D+00, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552751 13 O s 331 0.464475 13 O s
343 -0.047818 13 O s 339 0.037392 13 O s
314 0.036149 12 N s
Vector 4 Occ=2.000000D+00 E=-1.927783D+01
MO Center= 2.4D+00, -1.2D+00, 1.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552737 9 O s 215 0.464539 9 O s
223 0.037642 9 O s
Vector 5 Occ=2.000000D+00 E=-1.927542D+01
MO Center= -1.3D+00, -2.8D+00, -2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552757 14 O s 360 0.464514 14 O s
372 -0.041720 14 O s 368 0.035709 14 O s
314 0.026671 12 N s
Vector 6 Occ=2.000000D+00 E=-1.467095D+01
MO Center= -9.1D-01, 2.1D+00, -1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559289 2 N s 31 0.459265 2 N s
39 0.043279 2 N s
Vector 7 Occ=2.000000D+00 E=-1.466718D+01
MO Center= -3.4D-01, -2.4D+00, 4.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.559293 12 N s 302 0.459266 12 N s
310 0.042834 12 N s
Vector 8 Occ=2.000000D+00 E=-1.039443D+01
MO Center= 1.4D+00, -5.1D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565139 8 C s 186 0.455170 8 C s
194 0.054984 8 C s 190 0.025057 8 C s
Vector 9 Occ=2.000000D+00 E=-1.035898D+01
MO Center= -5.2D-01, 1.2D+00, -2.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564810 4 C s 89 0.454441 4 C s
97 0.063157 4 C s 93 0.031145 4 C s
Vector 10 Occ=2.000000D+00 E=-1.035367D+01
MO Center= 1.8D-01, -1.0D+00, 8.8D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.564219 10 C s 244 0.454075 10 C s
252 0.053848 10 C s 272 0.031821 11 C s
248 0.030881 10 C s 273 0.025699 11 C s
Vector 11 Occ=2.000000D+00 E=-1.034339D+01
MO Center= -5.6D-01, -7.3D-02, -3.7D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.563789 11 C s 273 0.453841 11 C s
281 0.053688 11 C s 277 0.035601 11 C s
243 -0.032093 10 C s 159 -0.029206 6 C s
244 -0.025797 10 C s
Vector 12 Occ=2.000000D+00 E=-1.032206D+01
MO Center= 3.6D-01, 1.7D+00, 7.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564815 5 C s 118 0.454725 5 C s
126 0.046190 5 C s 122 0.030957 5 C s
198 0.026035 8 C s
Vector 13 Occ=2.000000D+00 E=-1.030759D+01
MO Center= 1.3D+00, 9.1D-01, 1.2D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564801 6 C s 147 0.454774 6 C s
155 0.048868 6 C s 159 -0.036787 6 C s
101 0.028830 4 C s 151 0.028412 6 C s
Vector 14 Occ=2.000000D+00 E=-1.317129D+00
MO Center= -9.8D-01, 2.3D+00, -1.6D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.400534 2 N s 6 0.262731 1 O s
64 0.263924 3 O s 10 0.145586 1 O s
68 0.145374 3 O s 31 -0.140818 2 N s
39 0.123603 2 N s 30 -0.093413 2 N s
2 -0.090149 1 O s 60 -0.090522 3 O s
Vector 15 Occ=2.000000D+00 E=-1.312420D+00
MO Center= -4.3D-01, -2.6D+00, 5.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.402157 12 N s 335 0.268257 13 O s
364 0.259792 14 O s 339 0.144351 13 O s
302 -0.140953 12 N s 368 0.141624 14 O s
310 0.122806 12 N s 301 -0.093508 12 N s
331 -0.091784 13 O s 360 -0.088995 14 O s
Vector 16 Occ=2.000000D+00 E=-1.156646D+00
MO Center= 2.0D+00, -1.0D+00, 9.8D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.472529 9 O s 223 0.298679 9 O s
190 0.222222 8 C s 215 -0.160793 9 O s
214 -0.104339 9 O s 186 -0.097465 8 C s
220 -0.089333 9 O px 194 0.088154 8 C s
191 0.077549 8 C px 364 -0.069311 14 O s
Vector 17 Occ=2.000000D+00 E=-1.139655D+00
MO Center= -1.0D+00, 2.3D+00, -1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.354175 1 O s 64 -0.354915 3 O s
68 -0.242028 3 O s 10 0.239714 1 O s
37 -0.172789 2 N py 2 -0.120150 1 O s
60 0.120506 3 O s 33 -0.118914 2 N py
38 -0.112706 2 N pz 66 0.086872 3 O py
Vector 18 Occ=2.000000D+00 E=-1.134333D+00
MO Center= -4.0D-01, -2.6D+00, 5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.351662 13 O s 364 -0.350802 14 O s
339 0.230262 13 O s 368 -0.227520 14 O s
309 0.162571 12 N pz 307 0.141321 12 N px
331 -0.118941 13 O s 360 0.118619 14 O s
305 0.112176 12 N pz 303 0.097542 12 N px
Vector 19 Occ=2.000000D+00 E=-9.834519D-01
MO Center= -3.6D-02, 4.7D-01, 3.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.276302 4 C s 277 0.263829 11 C s
248 0.206995 10 C s 122 0.190629 5 C s
151 0.125462 6 C s 89 -0.100000 4 C s
273 -0.096715 11 C s 190 0.090195 8 C s
223 -0.085998 9 O s 219 -0.082428 9 O s
Vector 20 Occ=2.000000D+00 E=-9.001087D-01
MO Center= -1.6D-01, -2.8D-01, 2.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.320035 10 C s 93 -0.209041 4 C s
122 -0.153021 5 C s 308 0.133562 12 N py
364 -0.117756 14 O s 244 -0.114864 10 C s
306 0.114019 12 N s 314 -0.113994 12 N s
335 -0.106781 13 O s 198 0.094516 8 C s
Vector 21 Occ=2.000000D+00 E=-8.630254D-01
MO Center= 4.0D-01, 1.1D+00, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.319275 6 C s 122 0.219239 5 C s
93 -0.166103 4 C s 277 -0.135773 11 C s
35 -0.125936 2 N s 190 0.119939 8 C s
147 -0.117231 6 C s 6 0.115181 1 O s
155 0.111394 6 C s 43 0.105560 2 N s
Vector 22 Occ=2.000000D+00 E=-7.882563D-01
MO Center= -3.0D-01, -3.3D-01, -2.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.256765 11 C s 306 -0.215453 12 N s
250 0.153992 10 C py 335 0.152080 13 O s
35 -0.150308 2 N s 308 -0.142720 12 N py
364 0.137250 14 O s 95 -0.134135 4 C py
339 0.132909 13 O s 314 0.129708 12 N s
Vector 23 Occ=2.000000D+00 E=-7.436608D-01
MO Center= 3.8D-01, 6.8D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.263551 8 C s 122 -0.228786 5 C s
35 0.192917 2 N s 219 -0.147138 9 O s
151 0.136562 6 C s 6 -0.133698 1 O s
223 -0.126247 9 O s 10 -0.114652 1 O s
64 -0.112763 3 O s 126 -0.113002 5 C s
Vector 24 Occ=2.000000D+00 E=-6.738053D-01
MO Center= 2.1D-01, 4.9D-02, 3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.195107 12 N s 248 -0.177828 10 C s
151 0.176525 6 C s 122 -0.172048 5 C s
364 -0.143727 14 O s 256 0.141746 10 C s
368 -0.136743 14 O s 95 -0.134862 4 C py
277 0.131252 11 C s 335 -0.124148 13 O s
Vector 25 Occ=2.000000D+00 E=-6.602242D-01
MO Center= 3.2D-01, 9.2D-02, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.238724 8 C s 277 -0.166278 11 C s
93 0.162089 4 C s 35 -0.154383 2 N s
249 0.146371 10 C px 279 0.135238 11 C py
223 -0.127927 9 O s 219 -0.124608 9 O s
151 -0.121875 6 C s 6 0.119347 1 O s
Vector 26 Occ=2.000000D+00 E=-6.255504D-01
MO Center= -7.1D-01, 1.2D+00, -9.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.217458 3 O s 64 0.201655 3 O s
6 0.191919 1 O s 10 0.188539 1 O s
35 -0.186228 2 N s 38 0.146637 2 N pz
66 0.136596 3 O py 8 -0.131442 1 O py
339 0.128057 13 O s 335 0.126641 13 O s
Vector 27 Occ=2.000000D+00 E=-6.123078D-01
MO Center= -5.3D-01, -1.3D+00, -4.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.201987 14 O s 364 0.196011 14 O s
339 0.147895 13 O s 306 -0.144861 12 N s
367 -0.141459 14 O pz 335 0.139025 13 O s
308 0.131421 12 N py 307 0.130719 12 N px
336 0.128417 13 O px 256 -0.121585 10 C s
Vector 28 Occ=2.000000D+00 E=-6.045717D-01
MO Center= -7.8D-01, 1.5D+00, -1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.274834 2 N px 32 0.173869 2 N px
40 0.168941 2 N px 7 0.150475 1 O px
65 0.149564 3 O px 198 0.141141 8 C s
38 -0.124396 2 N pz 287 0.113849 11 C py
11 0.107913 1 O px 69 0.107984 3 O px
Vector 29 Occ=2.000000D+00 E=-5.991821D-01
MO Center= -3.2D-01, -1.1D+00, 1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.393839 6 C s 101 -0.265492 4 C s
308 -0.192739 12 N py 252 0.164551 10 C s
256 -0.164742 10 C s 103 -0.144891 4 C py
307 0.136648 12 N px 309 -0.136036 12 N pz
338 -0.127997 13 O pz 36 -0.125335 2 N px
Vector 30 Occ=2.000000D+00 E=-5.839059D-01
MO Center= -2.2D-01, 2.0D-01, -1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.215605 8 C s 309 -0.167321 12 N pz
68 -0.164632 3 O s 10 0.150614 1 O s
37 0.142720 2 N py 64 -0.139970 3 O s
66 -0.136350 3 O py 130 -0.136021 5 C s
6 0.130093 1 O s 339 0.128540 13 O s
Vector 31 Occ=2.000000D+00 E=-5.670831D-01
MO Center= -5.8D-01, -6.7D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.274673 6 C s 339 0.195838 13 O s
101 -0.189311 4 C s 368 -0.186751 14 O s
335 0.167120 13 O s 10 -0.165758 1 O s
364 -0.157220 14 O s 309 -0.149581 12 N pz
68 0.145014 3 O s 66 0.135091 3 O py
Vector 32 Occ=2.000000D+00 E=-5.534455D-01
MO Center= 3.7D-01, -1.0D-01, 3.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.138946 9 O py 124 0.128692 5 C py
307 0.124196 12 N px 159 -0.119471 6 C s
368 0.117621 14 O s 256 0.115724 10 C s
152 0.107770 6 C px 10 -0.107153 1 O s
123 -0.107064 5 C px 219 -0.105582 9 O s
Vector 33 Occ=2.000000D+00 E=-5.492733D-01
MO Center= 8.8D-01, 1.5D-01, 5.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.180373 9 O px 219 0.177252 9 O s
223 0.175311 9 O s 192 0.136855 8 C py
216 0.126458 9 O px 224 0.123318 9 O px
124 -0.120670 5 C py 101 -0.105302 4 C s
190 -0.102083 8 C s 389 -0.101461 15 H s
Vector 34 Occ=2.000000D+00 E=-5.099197D-01
MO Center= 1.4D+00, -1.5D-01, 9.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.189866 8 C px 223 -0.169058 9 O s
221 0.166306 9 O py 222 -0.154442 9 O pz
124 -0.128350 5 C py 187 0.124825 8 C px
219 -0.120505 9 O s 154 -0.119771 6 C pz
217 0.115148 9 O py 226 -0.114613 9 O pz
Vector 35 Occ=2.000000D+00 E=-4.906338D-01
MO Center= 1.5D+00, -3.8D-01, 7.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.205333 8 C pz 220 -0.190923 9 O px
222 0.174305 9 O pz 226 0.147777 9 O pz
152 -0.139681 6 C px 224 -0.136271 9 O px
189 0.131876 8 C pz 216 -0.130205 9 O px
197 0.123000 8 C pz 218 0.114280 9 O pz
Vector 36 Occ=2.000000D+00 E=-4.772657D-01
MO Center= 9.2D-01, 1.1D+00, 9.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.166112 7 H s 192 -0.144146 8 C py
389 -0.133772 15 H s 175 0.126520 7 H s
124 -0.124795 5 C py 154 0.118880 6 C pz
256 -0.117835 10 C s 93 0.113708 4 C s
220 -0.109729 9 O px 388 -0.106940 15 H s
Vector 37 Occ=2.000000D+00 E=-4.290886D-01
MO Center= 3.1D-01, 2.6D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.331103 8 C s 130 -0.217675 5 C s
101 0.189706 4 C s 222 0.185446 9 O pz
159 -0.167809 6 C s 94 0.166629 4 C px
226 0.155898 9 O pz 98 0.154345 4 C px
280 -0.139509 11 C pz 102 0.138305 4 C px
Vector 38 Occ=2.000000D+00 E=-3.770360D-01
MO Center= -4.9D-01, 1.3D+00, -6.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.236745 3 O pz 71 0.217712 3 O pz
63 0.161446 3 O pz 9 0.142369 1 O pz
65 0.141148 3 O px 69 0.128651 3 O px
97 -0.123961 4 C s 280 0.115975 11 C pz
336 0.116397 13 O px 13 0.110512 1 O pz
Vector 39 Occ=2.000000D+00 E=-3.736162D-01
MO Center= 1.0D-01, -1.6D+00, 3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.245275 14 O py 370 0.220308 14 O py
252 -0.214259 10 C s 256 -0.213950 10 C s
159 0.182564 6 C s 221 -0.175280 9 O py
362 0.168362 14 O py 225 -0.153736 9 O py
257 -0.151552 10 C px 281 0.148334 11 C s
Vector 40 Occ=2.000000D+00 E=-3.713211D-01
MO Center= -7.2D-01, 1.7D+00, -1.2D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.253718 1 O px 11 0.222285 1 O px
65 -0.222786 3 O px 69 -0.198945 3 O px
67 0.179374 3 O pz 3 0.170873 1 O px
71 0.160240 3 O pz 61 -0.149116 3 O px
63 0.121060 3 O pz 283 0.097397 11 C py
Vector 41 Occ=2.000000D+00 E=-3.645482D-01
MO Center= -4.7D-01, -5.6D-01, -1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.162496 14 O pz 336 0.160542 13 O px
281 0.152550 11 C s 371 0.143939 14 O pz
340 0.137987 13 O px 9 -0.126706 1 O pz
365 -0.123859 14 O px 8 0.123235 1 O py
159 0.123725 6 C s 337 -0.123279 13 O py
Vector 42 Occ=2.000000D+00 E=-3.618269D-01
MO Center= -7.2D-01, -6.2D-01, -5.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.311318 8 C s 8 0.206572 1 O py
130 -0.202857 5 C s 337 0.202425 13 O py
12 0.189797 1 O py 341 0.182669 13 O py
365 0.172809 14 O px 9 -0.151149 1 O pz
369 0.146975 14 O px 4 0.140272 1 O py
Vector 43 Occ=2.000000D+00 E=-3.529824D-01
MO Center= -4.9D-01, 3.0D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.239332 3 O pz 71 0.219414 3 O pz
8 0.211443 1 O py 336 -0.201553 13 O px
12 0.183196 1 O py 340 -0.175394 13 O px
63 0.162507 3 O pz 4 0.144412 1 O py
337 -0.139485 13 O py 332 -0.136885 13 O px
Vector 44 Occ=2.000000D+00 E=-3.490941D-01
MO Center= 3.8D-01, -1.7D-01, 2.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.186132 9 O py 225 0.164530 9 O py
125 0.139471 5 C pz 8 0.135528 1 O py
154 0.130765 6 C pz 217 0.125464 9 O py
366 0.123957 14 O py 12 0.123333 1 O py
278 0.118316 11 C px 336 0.115445 13 O px
Vector 45 Occ=2.000000D+00 E=-3.407237D-01
MO Center= -4.2D-01, -1.5D+00, 9.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.243898 14 O py 370 0.229630 14 O py
367 -0.194300 14 O pz 371 -0.170000 14 O pz
362 0.164440 14 O py 256 -0.162782 10 C s
257 -0.159222 10 C px 341 -0.132594 13 O py
363 -0.132366 14 O pz 337 -0.127244 13 O py
Vector 46 Occ=2.000000D+00 E=-3.110536D-01
MO Center= 4.6D-01, -6.5D-02, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.189064 9 O pz 226 0.168222 9 O pz
94 -0.154719 4 C px 278 -0.149352 11 C px
249 0.134725 10 C px 218 0.127734 9 O pz
98 -0.124340 4 C px 282 -0.119164 11 C px
96 0.116528 4 C pz 100 0.111591 4 C pz
Vector 47 Occ=0.000000D+00 E=-1.928219D-01
MO Center= 7.8D-02, 2.8D-02, 1.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.263971 6 C s 314 -0.236237 12 N s
101 -0.196040 4 C s 278 -0.196939 11 C px
281 0.191599 11 C s 282 -0.189444 11 C px
198 -0.160602 8 C s 280 -0.150539 11 C pz
284 -0.137381 11 C pz 43 -0.136612 2 N s
Vector 48 Occ=0.000000D+00 E=-1.176251D-01
MO Center= -6.3D-01, 5.7D-01, -7.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.359532 6 C s 40 -0.266266 2 N px
36 -0.242654 2 N px 257 -0.243867 10 C px
256 -0.241762 10 C s 69 0.198211 3 O px
11 0.197158 1 O px 284 -0.191834 11 C pz
198 0.189251 8 C s 65 0.177703 3 O px
Vector 49 Occ=0.000000D+00 E=-1.126128D-01
MO Center= 1.9D-01, -5.4D-01, 3.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.497060 8 C s 256 -0.389589 10 C s
159 0.354254 6 C s 130 -0.303432 5 C s
257 -0.227693 10 C px 131 -0.202849 5 C px
259 -0.201231 10 C pz 197 -0.196335 8 C pz
252 -0.189465 10 C s 129 0.173343 5 C pz
Vector 50 Occ=0.000000D+00 E=-4.515033D-02
MO Center= 7.0D-02, -5.1D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.285344 5 C px 255 -0.278577 10 C pz
259 -0.271961 10 C pz 43 0.244083 2 N s
133 -0.230640 5 C pz 162 0.224325 6 C pz
127 0.221051 5 C px 104 0.219544 4 C pz
159 0.217165 6 C s 311 -0.215583 12 N px
Vector 51 Occ=0.000000D+00 E=-3.546164D-02
MO Center= 3.9D-01, 6.2D-01, 2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.372672 8 C s 101 1.040391 4 C s
159 -0.952343 6 C s 130 -0.896766 5 C s
102 0.717184 4 C px 259 -0.688181 10 C pz
256 -0.649055 10 C s 314 0.618313 12 N s
257 -0.467752 10 C px 178 0.459068 7 H s
Vector 52 Occ=0.000000D+00 E=-1.050885D-02
MO Center= 1.0D+00, 2.3D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.362936 15 H s 178 1.970269 7 H s
132 -1.758902 5 C py 43 -1.413648 2 N s
160 -1.047323 6 C px 104 -0.988246 4 C pz
103 0.951788 4 C py 162 -0.938592 6 C pz
102 -0.794414 4 C px 130 -0.683974 5 C s
Vector 53 Occ=0.000000D+00 E= 1.511748D-02
MO Center= 6.0D-01, 7.7D-01, 5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.576129 2 N s 101 -2.468671 4 C s
103 -2.475317 4 C py 314 2.151538 12 N s
178 2.135120 7 H s 130 -1.888340 5 C s
104 1.348133 4 C pz 285 -1.263220 11 C s
72 -1.148213 3 O s 257 1.117835 10 C px
Vector 54 Occ=0.000000D+00 E= 1.697929D-02
MO Center= 9.0D-01, 8.4D-01, 6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.322270 6 C s 101 -3.761674 4 C s
391 -2.967666 15 H s 178 2.816599 7 H s
103 -2.765006 4 C py 132 2.764952 5 C py
314 -2.143079 12 N s 160 -2.020101 6 C px
162 -1.890519 6 C pz 43 1.796946 2 N s
Vector 55 Occ=0.000000D+00 E= 2.626352D-02
MO Center= 6.4D-01, 1.1D+00, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -3.564749 15 H s 178 3.451827 7 H s
159 3.053935 6 C s 132 2.682685 5 C py
256 -2.546850 10 C s 257 -2.367990 10 C px
198 2.355344 8 C s 160 -2.213892 6 C px
43 -1.541790 2 N s 161 -1.510982 6 C py
Vector 56 Occ=0.000000D+00 E= 3.843841D-02
MO Center= 3.5D-01, 8.5D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.525001 5 C pz 161 -1.372566 6 C py
199 -1.296279 8 C px 256 -1.243294 10 C s
101 1.216194 4 C s 257 -1.147403 10 C px
198 1.131314 8 C s 14 0.938294 1 O s
72 0.813116 3 O s 372 -0.780767 14 O s
Vector 57 Occ=0.000000D+00 E= 5.401909D-02
MO Center= 3.2D-02, -1.9D-01, 3.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.073466 8 C s 130 -9.058151 5 C s
258 -4.746793 10 C py 256 -3.460534 10 C s
103 -3.436281 4 C py 104 3.319178 4 C pz
287 3.321220 11 C py 43 3.168488 2 N s
161 3.025091 6 C py 102 2.755942 4 C px
Vector 58 Occ=0.000000D+00 E= 5.518781D-02
MO Center= -6.1D-01, 1.9D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.200432 6 C s 178 -2.366434 7 H s
43 -2.220852 2 N s 101 -2.026830 4 C s
14 1.997137 1 O s 391 1.911922 15 H s
161 1.613034 6 C py 199 1.598097 8 C px
131 -1.554227 5 C px 314 -1.534633 12 N s
Vector 59 Occ=0.000000D+00 E= 6.510639D-02
MO Center= 1.5D+00, 3.4D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.619363 4 C s 159 -10.202022 6 C s
198 7.617886 8 C s 133 4.065098 5 C pz
104 3.914361 4 C pz 131 3.896268 5 C px
199 -3.624390 8 C px 102 3.537975 4 C px
314 -3.182135 12 N s 130 -3.138141 5 C s
Vector 60 Occ=0.000000D+00 E= 7.126777D-02
MO Center= 3.6D-01, 4.2D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.358311 8 C s 256 -7.308235 10 C s
130 -6.906333 5 C s 259 -4.993700 10 C pz
257 -4.423268 10 C px 287 3.792345 11 C py
101 3.436706 4 C s 199 -2.782036 8 C px
285 -2.541460 11 C s 102 2.475213 4 C px
Vector 61 Occ=0.000000D+00 E= 7.931758D-02
MO Center= 4.5D-01, 6.5D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.657887 6 C s 43 -3.294701 2 N s
256 -2.771580 10 C s 161 -2.324435 6 C py
201 -2.314703 8 C pz 102 -2.140057 4 C px
200 -2.113798 8 C py 257 -2.068471 10 C px
72 1.855205 3 O s 14 1.795124 1 O s
Vector 62 Occ=0.000000D+00 E= 9.882623D-02
MO Center= 1.9D-01, 1.1D+00, 5.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.361072 6 C s 132 6.377083 5 C py
391 -5.954632 15 H s 257 -4.618182 10 C px
314 -4.393921 12 N s 287 3.715475 11 C py
201 -3.213212 8 C pz 160 2.974762 6 C px
199 -2.947749 8 C px 286 2.960254 11 C px
Vector 63 Occ=0.000000D+00 E= 1.002770D-01
MO Center= 9.7D-01, 1.0D+00, 6.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.192703 6 C s 256 -8.104902 10 C s
200 -6.328477 8 C py 257 -5.984061 10 C px
178 5.251351 7 H s 259 -4.195728 10 C pz
104 -4.133350 4 C pz 43 -4.002900 2 N s
162 -3.831853 6 C pz 287 3.624130 11 C py
Vector 64 Occ=0.000000D+00 E= 1.030258D-01
MO Center= 9.9D-01, 6.6D-01, 7.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.635997 4 C s 178 -3.271426 7 H s
198 3.259496 8 C s 133 3.001540 5 C pz
131 2.818706 5 C px 200 -2.733952 8 C py
391 -2.358832 15 H s 287 2.056761 11 C py
227 -1.922944 9 O s 259 1.655731 10 C pz
Vector 65 Occ=0.000000D+00 E= 1.125616D-01
MO Center= -9.0D-02, -4.2D-01, 9.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.487961 6 C s 101 -8.240428 4 C s
198 -6.872955 8 C s 103 -5.050321 4 C py
43 4.478082 2 N s 102 -3.857736 4 C px
130 3.804409 5 C s 200 -3.562359 8 C py
372 3.226137 14 O s 133 -3.141414 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.192366D-01
MO Center= 5.8D-01, 5.9D-01, 7.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -11.452382 10 C s 198 11.237900 8 C s
259 -8.622377 10 C pz 314 7.604746 12 N s
257 -7.000720 10 C px 133 5.663192 5 C pz
101 5.235804 4 C s 200 -5.229206 8 C py
287 5.208397 11 C py 162 -5.160183 6 C pz
Vector 67 Occ=0.000000D+00 E= 1.222341D-01
MO Center= 3.4D-01, 3.9D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 3.990853 10 C px 256 3.724321 10 C s
178 -3.700077 7 H s 132 -3.366723 5 C py
259 3.348399 10 C pz 161 3.017198 6 C py
200 2.984637 8 C py 314 -2.887762 12 N s
288 -2.753093 11 C pz 343 2.606929 13 O s
Vector 68 Occ=0.000000D+00 E= 1.248066D-01
MO Center= 4.2D-02, 3.9D-01, 1.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.403916 4 C s 198 8.489531 8 C s
256 -7.590520 10 C s 259 -6.952525 10 C pz
102 5.190110 4 C px 103 5.156286 4 C py
131 5.015320 5 C px 200 -4.399382 8 C py
159 -4.222060 6 C s 286 -4.066958 11 C px
Vector 69 Occ=0.000000D+00 E= 1.301926D-01
MO Center= 3.8D-01, 3.8D-01, 6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -18.275923 8 C s 159 16.911443 6 C s
101 -14.665814 4 C s 130 13.068228 5 C s
103 -8.721529 4 C py 43 8.508853 2 N s
314 -7.178462 12 N s 258 -5.221668 10 C py
133 -4.623833 5 C pz 131 -4.278344 5 C px
Vector 70 Occ=0.000000D+00 E= 1.333560D-01
MO Center= 8.5D-01, 1.7D+00, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.710724 6 C s 132 11.931833 5 C py
101 -10.187618 4 C s 391 -9.286258 15 H s
160 -8.805063 6 C px 178 8.151175 7 H s
102 -5.678370 4 C px 256 -5.481835 10 C s
198 5.303965 8 C s 103 -5.175732 4 C py
Vector 71 Occ=0.000000D+00 E= 1.347846D-01
MO Center= 2.3D-01, 2.5D-02, 5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 5.972941 6 C py 198 4.612157 8 C s
130 -4.544776 5 C s 43 4.298801 2 N s
201 3.481016 8 C pz 199 3.413994 8 C px
160 -3.386063 6 C px 286 3.178685 11 C px
72 -2.929367 3 O s 101 -2.912716 4 C s
Vector 72 Occ=0.000000D+00 E= 1.454610D-01
MO Center= 1.5D-01, 2.6D-01, 6.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.819784 6 C s 256 -15.581879 10 C s
101 -14.580252 4 C s 198 8.313633 8 C s
314 7.125940 12 N s 257 -6.931947 10 C px
200 -6.701492 8 C py 130 -6.059429 5 C s
131 -5.498529 5 C px 285 -5.023784 11 C s
Vector 73 Occ=0.000000D+00 E= 1.545237D-01
MO Center= 2.4D-01, 7.5D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.387592 6 C s 256 -16.908148 10 C s
198 15.064113 8 C s 200 -10.968974 8 C py
257 -9.123902 10 C px 199 -8.817730 8 C px
130 -7.063545 5 C s 201 -6.803522 8 C pz
131 -5.630953 5 C px 101 -5.268715 4 C s
Vector 74 Occ=0.000000D+00 E= 1.602591D-01
MO Center= 2.6D-01, 4.7D-01, -1.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.175839 6 C s 200 -9.697287 8 C py
256 -8.858950 10 C s 257 -8.833687 10 C px
201 -7.528451 8 C pz 72 6.136625 3 O s
45 -5.387355 2 N py 161 -5.141866 6 C py
104 4.871824 4 C pz 130 4.202960 5 C s
Vector 75 Occ=0.000000D+00 E= 1.646609D-01
MO Center= 2.3D-02, -3.8D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.720862 10 C s 159 -10.250925 6 C s
198 -8.954656 8 C s 199 8.671818 8 C px
200 8.578089 8 C py 43 -6.903006 2 N s
314 -6.796326 12 N s 285 6.260498 11 C s
372 5.686016 14 O s 161 5.553231 6 C py
Vector 76 Occ=0.000000D+00 E= 1.697354D-01
MO Center= -2.2D-01, 5.6D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.606247 4 C s 43 19.413365 2 N s
103 -17.395252 4 C py 257 17.124443 10 C px
198 -15.074073 8 C s 256 13.181800 10 C s
259 11.151893 10 C pz 133 -11.045700 5 C pz
131 -10.398522 5 C px 161 9.293860 6 C py
Vector 77 Occ=0.000000D+00 E= 1.760860D-01
MO Center= -1.6D-01, -1.3D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -19.897906 6 C s 101 18.185313 4 C s
104 12.801109 4 C pz 131 12.557286 5 C px
314 12.502660 12 N s 43 9.583358 2 N s
133 9.093486 5 C pz 160 7.905916 6 C px
161 -7.430697 6 C py 258 6.137711 10 C py
Vector 78 Occ=0.000000D+00 E= 1.834740D-01
MO Center= -3.6D-01, -8.8D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 50.450048 8 C s 130 -34.837673 5 C s
256 -17.944218 10 C s 257 -13.026648 10 C px
104 12.799605 4 C pz 43 11.898839 2 N s
259 -11.204971 10 C pz 101 10.421145 4 C s
287 8.695065 11 C py 285 -8.399821 11 C s
Vector 79 Occ=0.000000D+00 E= 1.867621D-01
MO Center= 1.3D-01, -3.6D-02, -3.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.895596 8 C s 130 -23.064941 5 C s
314 -15.533115 12 N s 101 13.284568 4 C s
258 -13.140304 10 C py 159 -11.843751 6 C s
287 9.660619 11 C py 257 -7.914543 10 C px
343 6.566878 13 O s 104 6.319273 4 C pz
Vector 80 Occ=0.000000D+00 E= 1.921765D-01
MO Center= 3.7D-01, 2.9D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 63.998299 6 C s 101 -48.607697 4 C s
131 -24.647633 5 C px 103 -20.310242 4 C py
104 -19.622315 4 C pz 133 -16.524602 5 C pz
161 15.444765 6 C py 160 -14.892903 6 C px
256 -14.853067 10 C s 130 -14.260277 5 C s
Vector 81 Occ=0.000000D+00 E= 1.992224D-01
MO Center= -3.8D-02, 2.9D-01, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.866952 8 C s 130 -16.079134 5 C s
161 15.508732 6 C py 133 -11.206009 5 C pz
101 -10.470196 4 C s 131 -10.050188 5 C px
200 9.039577 8 C py 160 -8.757051 6 C px
314 6.507789 12 N s 159 6.131123 6 C s
Vector 82 Occ=0.000000D+00 E= 2.004131D-01
MO Center= 1.7D-01, 6.0D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.626195 6 C s 198 32.738979 8 C s
130 -21.345571 5 C s 101 -18.828159 4 C s
256 -16.257796 10 C s 131 -14.800520 5 C px
257 -13.817722 10 C px 161 12.346154 6 C py
133 -11.233385 5 C pz 259 -9.109090 10 C pz
Vector 83 Occ=0.000000D+00 E= 2.057714D-01
MO Center= 9.6D-01, -1.6D-02, 5.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 40.090438 6 C py 130 -30.666877 5 C s
198 30.716497 8 C s 200 28.079760 8 C py
256 27.205048 10 C s 257 22.268686 10 C px
131 -19.767707 5 C px 133 -17.737145 5 C pz
160 -17.681861 6 C px 201 17.272292 8 C pz
Vector 84 Occ=0.000000D+00 E= 2.100554D-01
MO Center= -7.1D-01, 2.9D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.001777 8 C s 130 -18.133467 5 C s
161 15.260338 6 C py 131 -11.237044 5 C px
43 10.745938 2 N s 200 8.215505 8 C py
101 -7.858431 4 C s 201 6.784235 8 C pz
259 -5.964989 10 C pz 160 -5.824029 6 C px
Vector 85 Occ=0.000000D+00 E= 2.210489D-01
MO Center= 3.1D-02, -9.0D-01, 9.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.021612 10 C s 257 16.625913 10 C px
259 14.007835 10 C pz 314 -12.161264 12 N s
161 11.884565 6 C py 200 11.210886 8 C py
103 -8.480100 4 C py 343 8.232579 13 O s
159 -8.108247 6 C s 315 -7.746276 12 N px
Vector 86 Occ=0.000000D+00 E= 2.338147D-01
MO Center= -2.1D-01, 5.0D-03, 2.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.660597 6 C s 101 -22.639578 4 C s
198 -13.926734 8 C s 256 -13.376849 10 C s
130 11.587048 5 C s 200 -9.603882 8 C py
102 -9.447231 4 C px 257 -9.393935 10 C px
161 -9.140271 6 C py 104 -8.439549 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.445778D-01
MO Center= -6.9D-01, 6.6D-01, -8.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 17.504398 6 C py 256 16.161319 10 C s
101 -14.993137 4 C s 131 -14.722594 5 C px
133 -14.415867 5 C pz 287 -12.184801 11 C py
257 11.600810 10 C px 200 11.431831 8 C py
314 -9.572220 12 N s 199 7.318220 8 C px
Vector 88 Occ=0.000000D+00 E= 2.463280D-01
MO Center= 1.9D-02, 9.7D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.514436 6 C s 101 -33.516400 4 C s
43 16.080951 2 N s 131 -13.739902 5 C px
133 -12.755366 5 C pz 103 -11.501078 4 C py
161 8.840761 6 C py 102 -8.031218 4 C px
160 -7.677224 6 C px 256 -7.365079 10 C s
Vector 89 Occ=0.000000D+00 E= 2.513890D-01
MO Center= -2.0D-01, -2.4D-01, -6.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.717470 6 C s 256 -28.048421 10 C s
198 17.364344 8 C s 257 -17.331032 10 C px
101 -14.413748 4 C s 200 -12.848752 8 C py
287 11.020043 11 C py 132 9.199530 5 C py
259 -8.886764 10 C pz 130 -8.616770 5 C s
Vector 90 Occ=0.000000D+00 E= 2.590491D-01
MO Center= -2.6D-01, 1.2D+00, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.396883 12 N s 132 -10.242393 5 C py
256 -10.196561 10 C s 159 8.378834 6 C s
391 7.905081 15 H s 101 -7.040748 4 C s
198 -6.200600 8 C s 43 6.089155 2 N s
259 -5.985897 10 C pz 285 -5.992772 11 C s
Vector 91 Occ=0.000000D+00 E= 2.674870D-01
MO Center= 1.6D+00, -8.1D-01, 6.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.366674 8 C s 159 15.476492 6 C s
130 -14.927871 5 C s 101 -11.498326 4 C s
161 10.518909 6 C py 131 -10.120994 5 C px
133 -6.845141 5 C pz 259 -6.264990 10 C pz
317 6.282155 12 N pz 160 -5.883483 6 C px
Vector 92 Occ=0.000000D+00 E= 2.758553D-01
MO Center= -3.7D-01, 4.3D-01, -2.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -17.953713 10 C px 101 17.777808 4 C s
256 -16.973545 10 C s 161 -16.118831 6 C py
133 15.016964 5 C pz 200 -15.035816 8 C py
103 13.078734 4 C py 131 12.704299 5 C px
259 -11.038243 10 C pz 199 -9.030468 8 C px
Vector 93 Occ=0.000000D+00 E= 2.829293D-01
MO Center= 2.4D-02, 4.9D-01, -3.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 16.383774 10 C s 161 15.051684 6 C py
259 14.405373 10 C pz 314 -13.728827 12 N s
131 -12.259512 5 C px 103 -12.099512 4 C py
133 -10.171375 5 C pz 200 9.759464 8 C py
258 -8.767021 10 C py 257 8.059229 10 C px
Vector 94 Occ=0.000000D+00 E= 2.898709D-01
MO Center= 6.5D-01, -4.4D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 13.521736 8 C py 160 -12.075034 6 C px
103 -9.043190 4 C py 130 -7.955996 5 C s
101 -7.500967 4 C s 258 -7.056877 10 C py
43 6.576944 2 N s 257 6.229503 10 C px
132 6.117696 5 C py 198 5.947060 8 C s
Vector 95 Occ=0.000000D+00 E= 2.936744D-01
MO Center= -1.5D-01, 2.5D-01, 5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 23.886043 6 C py 130 -16.217638 5 C s
133 -14.845045 5 C pz 256 14.741512 10 C s
200 14.586365 8 C py 198 13.319952 8 C s
131 -12.390141 5 C px 160 -10.970211 6 C px
257 10.787164 10 C px 101 -9.452429 4 C s
Vector 96 Occ=0.000000D+00 E= 2.967749D-01
MO Center= 4.5D-01, -2.7D-01, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.704353 6 C s 104 9.517372 4 C pz
101 8.004666 4 C s 160 5.954615 6 C px
131 5.512836 5 C px 43 4.983042 2 N s
162 4.865474 6 C pz 46 -4.565020 2 N pz
314 4.503101 12 N s 178 -4.123727 7 H s
Vector 97 Occ=0.000000D+00 E= 3.010328D-01
MO Center= -2.8D-02, 7.1D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.856190 12 N s 159 6.528484 6 C s
256 -5.725610 10 C s 287 5.683116 11 C py
101 -4.910055 4 C s 198 -4.833800 8 C s
130 4.271791 5 C s 160 -4.284495 6 C px
194 -4.272101 8 C s 200 -4.190306 8 C py
Vector 98 Occ=0.000000D+00 E= 3.062086D-01
MO Center= -7.0D-01, 5.4D-01, -6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.123041 8 C s 101 23.720765 4 C s
159 -21.109199 6 C s 130 -15.824771 5 C s
103 14.759481 4 C py 102 11.901650 4 C px
45 -9.502617 2 N py 257 -8.794939 10 C px
44 -8.142436 2 N px 259 -7.956320 10 C pz
Vector 99 Occ=0.000000D+00 E= 3.114095D-01
MO Center= -1.9D-01, -3.4D-01, 2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.407889 8 C s 130 -18.137875 5 C s
161 13.122149 6 C py 314 10.129764 12 N s
102 9.118268 4 C px 200 8.625939 8 C py
43 -8.284625 2 N s 159 -7.616959 6 C s
131 -7.070686 5 C px 287 6.779558 11 C py
Vector 100 Occ=0.000000D+00 E= 3.184307D-01
MO Center= 9.8D-02, 8.1D-02, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.013859 4 C s 159 -38.666922 6 C s
131 21.349513 5 C px 161 -17.285429 6 C py
104 16.845996 4 C pz 133 16.002846 5 C pz
103 11.851340 4 C py 160 10.103494 6 C px
287 8.584623 11 C py 257 -8.526404 10 C px
Vector 101 Occ=0.000000D+00 E= 3.273509D-01
MO Center= 5.9D-01, -7.3D-01, 6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.176341 8 C s 159 28.038834 6 C s
130 -22.440763 5 C s 101 -16.720082 4 C s
256 -14.987409 10 C s 160 -12.875875 6 C px
161 11.599240 6 C py 131 -11.389358 5 C px
132 10.495969 5 C py 257 -9.316043 10 C px
Vector 102 Occ=0.000000D+00 E= 3.359164D-01
MO Center= 5.2D-01, -1.2D-01, -1.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.251061 6 C s 101 -13.887707 4 C s
198 13.324392 8 C s 130 -11.443156 5 C s
131 -11.416337 5 C px 161 8.917570 6 C py
103 -8.425019 4 C py 104 -7.158571 4 C pz
133 -7.189207 5 C pz 259 -6.645168 10 C pz
Vector 103 Occ=0.000000D+00 E= 3.391483D-01
MO Center= 3.4D-03, 6.7D-01, 7.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.693458 6 C s 101 -11.106249 4 C s
287 -8.954956 11 C py 288 8.449655 11 C pz
45 -7.853550 2 N py 259 -7.362729 10 C pz
132 6.096318 5 C py 258 5.823860 10 C py
103 5.293436 4 C py 257 -5.310948 10 C px
Vector 104 Occ=0.000000D+00 E= 3.399846D-01
MO Center= 1.0D+00, -6.6D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -7.417420 8 C pz 259 7.111017 10 C pz
104 6.964262 4 C pz 288 -6.519979 11 C pz
159 -6.051535 6 C s 199 -5.693139 8 C px
317 -5.689376 12 N pz 101 5.388412 4 C s
161 -5.221399 6 C py 198 4.966630 8 C s
Vector 105 Occ=0.000000D+00 E= 3.495620D-01
MO Center= -1.5D-01, -5.6D-01, 1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 45.376032 6 C s 101 -25.628444 4 C s
256 -16.276939 10 C s 257 -16.132975 10 C px
103 -10.620661 4 C py 131 -10.363922 5 C px
132 10.166743 5 C py 102 -9.720183 4 C px
104 -9.398506 4 C pz 315 9.026947 12 N px
Vector 106 Occ=0.000000D+00 E= 3.564043D-01
MO Center= -1.9D-02, -1.7D+00, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.227337 6 C s 257 -16.612589 10 C px
101 -15.916015 4 C s 256 -15.447824 10 C s
198 14.580732 8 C s 130 -10.903988 5 C s
104 -10.558454 4 C pz 259 -8.701956 10 C pz
288 7.938252 11 C pz 131 -7.170829 5 C px
Vector 107 Occ=0.000000D+00 E= 3.626802D-01
MO Center= 1.1D-02, -6.7D-01, -3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 31.082760 10 C s 257 24.296558 10 C px
200 20.920514 8 C py 259 19.478459 10 C pz
198 -18.113448 8 C s 103 -17.734543 4 C py
101 -14.545966 4 C s 161 13.839221 6 C py
199 13.164040 8 C px 201 10.745920 8 C pz
Vector 108 Occ=0.000000D+00 E= 3.766475D-01
MO Center= 1.5D-01, 7.3D-01, -1.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -14.330038 10 C s 43 14.247181 2 N s
101 12.660057 4 C s 257 -11.851416 10 C px
161 -11.638626 6 C py 200 -10.553943 8 C py
104 8.281118 4 C pz 131 8.082099 5 C px
133 8.112766 5 C pz 201 -8.051916 8 C pz
Vector 109 Occ=0.000000D+00 E= 3.808382D-01
MO Center= 2.0D-01, -9.1D-01, 5.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.633860 8 C s 101 21.082133 4 C s
256 -14.166725 10 C s 159 -13.829762 6 C s
130 -12.175990 5 C s 104 11.528388 4 C pz
257 -11.161924 10 C px 133 10.571237 5 C pz
131 9.393919 5 C px 102 9.053626 4 C px
Vector 110 Occ=0.000000D+00 E= 3.853955D-01
MO Center= 4.5D-02, -7.9D-01, 5.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 25.130013 12 N s 198 -22.591171 8 C s
43 -17.506611 2 N s 200 -17.236615 8 C py
130 17.104803 5 C s 161 -12.445221 6 C py
258 10.659608 10 C py 372 -10.644401 14 O s
256 -10.546931 10 C s 132 -9.542899 5 C py
Vector 111 Occ=0.000000D+00 E= 3.870097D-01
MO Center= -3.1D-01, -5.7D-01, 6.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.118032 4 C s 161 -12.178761 6 C py
131 11.127220 5 C px 133 10.616201 5 C pz
159 -10.490268 6 C s 256 -9.764286 10 C s
314 -9.141495 12 N s 199 -7.985581 8 C px
198 7.389342 8 C s 104 7.038787 4 C pz
Vector 112 Occ=0.000000D+00 E= 3.951429D-01
MO Center= 3.0D-01, -1.1D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 23.535120 12 N s 198 20.133361 8 C s
130 -14.686475 5 C s 256 -11.936171 10 C s
259 -11.797386 10 C pz 343 -11.744083 13 O s
258 6.350060 10 C py 199 -5.530726 8 C px
317 5.421068 12 N pz 285 -5.143291 11 C s
Vector 113 Occ=0.000000D+00 E= 4.018415D-01
MO Center= -3.6D-01, 8.7D-01, -4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.081456 2 N s 101 -14.810162 4 C s
14 -11.650395 1 O s 133 -9.355436 5 C pz
161 9.237199 6 C py 159 7.956826 6 C s
131 -7.810507 5 C px 287 -7.255335 11 C py
314 6.993154 12 N s 281 -6.018545 11 C s
Vector 114 Occ=0.000000D+00 E= 4.168416D-01
MO Center= 1.5D-01, 6.9D-01, -7.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 44.447749 6 C s 43 28.746955 2 N s
101 -27.594686 4 C s 256 -26.414887 10 C s
314 25.696881 12 N s 200 -14.391661 8 C py
72 -11.266476 3 O s 259 -10.893567 10 C pz
103 -9.930233 4 C py 257 -8.969628 10 C px
Vector 115 Occ=0.000000D+00 E= 4.279119D-01
MO Center= 4.2D-01, 5.7D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.462422 6 C s 256 -12.392341 10 C s
101 -12.043369 4 C s 257 -8.550466 10 C px
194 -8.473863 8 C s 200 -7.130110 8 C py
372 6.655345 14 O s 72 -4.825871 3 O s
315 4.525292 12 N px 97 -4.445628 4 C s
Vector 116 Occ=0.000000D+00 E= 4.325244D-01
MO Center= 8.0D-02, -4.3D-01, 6.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.453222 6 C s 101 -17.109754 4 C s
131 -11.256599 5 C px 281 -9.742137 11 C s
103 -8.368222 4 C py 133 -8.306727 5 C pz
372 -8.158630 14 O s 198 7.768799 8 C s
161 7.195560 6 C py 256 -6.865958 10 C s
Vector 117 Occ=0.000000D+00 E= 4.424733D-01
MO Center= 1.4D-01, 5.4D-01, 5.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.946614 6 C s 198 7.894980 8 C s
281 7.685913 11 C s 126 7.129227 5 C s
155 -5.882809 6 C s 101 -4.700838 4 C s
343 4.685349 13 O s 288 4.143883 11 C pz
104 -3.974423 4 C pz 103 3.916096 4 C py
Vector 118 Occ=0.000000D+00 E= 4.707848D-01
MO Center= 3.9D-01, 6.9D-01, 4.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.073875 2 N s 252 13.341978 10 C s
256 10.654329 10 C s 198 -10.431520 8 C s
97 -9.129465 4 C s 257 8.484573 10 C px
14 -8.309415 1 O s 200 7.756762 8 C py
199 6.932860 8 C px 126 -6.557383 5 C s
Vector 119 Occ=0.000000D+00 E= 4.839528D-01
MO Center= -6.0D-02, 1.1D+00, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.632068 3 O s 14 -13.738407 1 O s
45 -12.373662 2 N py 198 11.689915 8 C s
101 11.023538 4 C s 314 -9.814539 12 N s
103 9.692678 4 C py 257 -8.349174 10 C px
46 -8.096870 2 N pz 252 -7.342353 10 C s
Vector 120 Occ=0.000000D+00 E= 4.888394D-01
MO Center= -1.6D-01, -2.8D-01, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 17.968708 13 O s 159 -14.785006 6 C s
314 -11.820324 12 N s 72 11.619445 3 O s
372 -10.532478 14 O s 315 -10.361062 12 N px
317 -10.268414 12 N pz 43 -9.112311 2 N s
256 9.128701 10 C s 101 7.825915 4 C s
Vector 121 Occ=0.000000D+00 E= 5.011570D-01
MO Center= -2.3D-02, 7.0D-01, 3.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.177922 3 O s 45 -13.733458 2 N py
343 -13.423038 13 O s 103 13.106237 4 C py
14 -12.050421 1 O s 256 -9.673018 10 C s
259 -9.616524 10 C pz 101 9.556530 4 C s
372 9.353941 14 O s 257 -8.804980 10 C px
Vector 122 Occ=0.000000D+00 E= 5.042664D-01
MO Center= 2.2D-01, -6.0D-02, 3.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.922740 6 C s 161 -8.494572 6 C py
372 -8.254190 14 O s 198 -8.203748 8 C s
256 -8.067964 10 C s 314 7.600195 12 N s
101 -6.186481 4 C s 200 -5.710133 8 C py
43 5.337322 2 N s 72 -5.232608 3 O s
Vector 123 Occ=0.000000D+00 E= 5.139352D-01
MO Center= -4.6D-01, -4.2D-01, -1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.759838 6 C s 198 17.007962 8 C s
372 16.273322 14 O s 130 -13.862697 5 C s
256 -11.643268 10 C s 101 -11.374720 4 C s
317 9.889125 12 N pz 343 -9.829112 13 O s
257 -9.745511 10 C px 315 9.687782 12 N px
Vector 124 Occ=0.000000D+00 E= 5.172929D-01
MO Center= 2.6D-01, 8.9D-01, 3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.511635 6 C s 103 -12.257490 4 C py
101 -11.335233 4 C s 72 -11.066028 3 O s
45 10.232070 2 N py 314 -9.936682 12 N s
343 8.500427 13 O s 14 7.967799 1 O s
97 -7.316452 4 C s 259 6.886793 10 C pz
Vector 125 Occ=0.000000D+00 E= 5.378297D-01
MO Center= 1.1D-01, 2.0D-01, 2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.271200 10 C s 257 17.403856 10 C px
198 -15.722327 8 C s 159 -14.487983 6 C s
259 12.122224 10 C pz 343 10.630057 13 O s
126 -10.251581 5 C s 200 9.843283 8 C py
161 9.616125 6 C py 281 8.401872 11 C s
Vector 126 Occ=0.000000D+00 E= 5.409997D-01
MO Center= -3.2D-01, 1.7D-02, -2.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.972962 8 C s 130 -13.804146 5 C s
159 -12.813174 6 C s 14 -12.010173 1 O s
101 10.980892 4 C s 45 -10.704312 2 N py
43 9.355985 2 N s 155 9.246448 6 C s
281 8.894000 11 C s 72 7.820907 3 O s
Vector 127 Occ=0.000000D+00 E= 5.453043D-01
MO Center= 1.2D-01, 3.9D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.221725 2 N s 198 -9.480082 8 C s
72 -8.920826 3 O s 257 7.435660 10 C px
103 -7.076036 4 C py 372 -6.933541 14 O s
252 -6.563873 10 C s 130 5.643131 5 C s
101 -5.560578 4 C s 259 5.456310 10 C pz
Vector 128 Occ=0.000000D+00 E= 5.564056D-01
MO Center= 3.2D-01, 6.8D-01, 3.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.465653 6 C s 97 -12.568852 4 C s
43 12.437614 2 N s 161 11.447945 6 C py
257 8.907747 10 C px 256 8.737698 10 C s
130 -8.677074 5 C s 200 8.618140 8 C py
126 8.468872 5 C s 198 8.045309 8 C s
Vector 129 Occ=0.000000D+00 E= 5.589049D-01
MO Center= -3.1D-01, -2.6D-01, -4.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 24.638436 8 C s 130 -19.934476 5 C s
161 11.486836 6 C py 43 11.153762 2 N s
343 -10.856898 13 O s 372 10.813210 14 O s
317 9.879434 12 N pz 14 -8.303876 1 O s
200 7.883003 8 C py 259 -7.730440 10 C pz
Vector 130 Occ=0.000000D+00 E= 5.716694D-01
MO Center= 5.6D-01, 8.8D-01, 7.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.368914 10 C s 161 9.257927 6 C py
257 7.461234 10 C px 200 7.370179 8 C py
259 6.677739 10 C pz 199 6.422751 8 C px
133 -6.334311 5 C pz 287 -6.075636 11 C py
159 -5.353451 6 C s 160 -5.209640 6 C px
Vector 131 Occ=0.000000D+00 E= 5.883398D-01
MO Center= -1.9D-01, 8.2D-01, 2.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.364578 2 N s 159 11.574510 6 C s
256 -7.602211 10 C s 97 -7.134293 4 C s
103 -6.671946 4 C py 132 6.500827 5 C py
14 -6.177237 1 O s 252 -5.299950 10 C s
257 -5.193033 10 C px 101 -5.096518 4 C s
Vector 132 Occ=0.000000D+00 E= 5.927329D-01
MO Center= 8.0D-01, 9.1D-02, 4.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.319381 6 C s 101 -8.366499 4 C s
256 -6.725727 10 C s 200 -5.268233 8 C py
343 4.933798 13 O s 372 -4.021899 14 O s
162 -3.809973 6 C pz 315 -3.637826 12 N px
104 -3.024473 4 C pz 390 2.881521 15 H s
Vector 133 Occ=0.000000D+00 E= 6.047011D-01
MO Center= 4.1D-01, 4.1D-01, 6.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.310650 12 N s 194 8.831008 8 C s
132 -8.192847 5 C py 343 -8.047760 13 O s
126 -7.765075 5 C s 72 7.138989 3 O s
258 7.170141 10 C py 155 -6.779518 6 C s
159 -6.497243 6 C s 198 -6.328192 8 C s
Vector 134 Occ=0.000000D+00 E= 6.180616D-01
MO Center= 4.3D-01, 1.4D-01, 2.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.978836 6 C s 314 11.431885 12 N s
194 11.200305 8 C s 101 -10.978527 4 C s
43 9.773323 2 N s 256 -8.934855 10 C s
343 -6.828500 13 O s 259 -6.511777 10 C pz
155 -6.357895 6 C s 252 -6.022150 10 C s
Vector 135 Occ=0.000000D+00 E= 6.304673D-01
MO Center= 6.7D-01, 8.3D-01, 4.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.409649 5 C s 314 -8.200229 12 N s
198 -7.890850 8 C s 160 5.966057 6 C px
343 5.508683 13 O s 101 4.343229 4 C s
259 4.346181 10 C pz 97 4.241790 4 C s
317 -3.775916 12 N pz 161 -3.713285 6 C py
Vector 136 Occ=0.000000D+00 E= 6.445101D-01
MO Center= 9.1D-01, 1.1D+00, 1.0D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.362868 6 C s 101 -16.036739 4 C s
132 10.379789 5 C py 160 -8.861207 6 C px
155 -8.745202 6 C s 162 -8.396161 6 C pz
256 -8.013386 10 C s 102 -7.727261 4 C px
103 -7.588686 4 C py 104 -7.270356 4 C pz
Vector 137 Occ=0.000000D+00 E= 6.555576D-01
MO Center= 1.2D-01, -5.0D-03, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.780559 12 N s 252 -9.022567 10 C s
256 -6.707481 10 C s 343 -6.596844 13 O s
132 -6.033583 5 C py 103 5.480689 4 C py
97 -4.791285 4 C s 131 4.196368 5 C px
254 4.020506 10 C py 101 3.868469 4 C s
Vector 138 Occ=0.000000D+00 E= 6.664335D-01
MO Center= 1.2D+00, 7.1D-02, 8.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.772923 8 C s 43 9.552902 2 N s
281 9.424983 11 C s 194 9.376032 8 C s
126 8.733206 5 C s 159 -8.190298 6 C s
130 -7.803547 5 C s 101 6.846845 4 C s
155 -6.538325 6 C s 227 -6.350649 9 O s
Vector 139 Occ=0.000000D+00 E= 6.755578D-01
MO Center= 2.0D-01, 9.3D-01, 1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.510047 4 C s 198 16.872547 8 C s
43 -14.762515 2 N s 130 -10.391478 5 C s
281 -8.248944 11 C s 287 6.942172 11 C py
155 -5.808243 6 C s 314 5.547491 12 N s
14 5.094005 1 O s 256 -4.653412 10 C s
Vector 140 Occ=0.000000D+00 E= 6.960488D-01
MO Center= 3.2D-01, 2.9D-01, 5.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.804602 8 C s 252 -10.386021 10 C s
281 9.463258 11 C s 161 -9.170074 6 C py
126 -8.978331 5 C s 198 -8.035136 8 C s
131 6.482827 5 C px 130 6.395056 5 C s
101 6.016638 4 C s 256 -5.584746 10 C s
Vector 141 Occ=0.000000D+00 E= 7.112223D-01
MO Center= 5.3D-02, 6.5D-01, 3.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.565423 6 C s 101 -16.543499 4 C s
194 -10.720119 8 C s 131 -8.649138 5 C px
97 8.153969 4 C s 130 -7.622157 5 C s
126 -7.530717 5 C s 198 7.323591 8 C s
160 -7.184494 6 C px 161 7.004340 6 C py
Vector 142 Occ=0.000000D+00 E= 7.154285D-01
MO Center= 9.8D-02, -4.3D-02, 4.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.192922 5 C s 97 -12.033371 4 C s
252 -11.551812 10 C s 155 -9.259560 6 C s
101 -8.720835 4 C s 161 7.910889 6 C py
194 7.755120 8 C s 281 7.693020 11 C s
256 7.068896 10 C s 131 -6.208426 5 C px
Vector 143 Occ=0.000000D+00 E= 7.282430D-01
MO Center= 3.3D-01, 2.1D-01, 2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.179820 10 C s 256 14.544691 10 C s
281 -11.321358 11 C s 198 -10.511993 8 C s
314 -10.346859 12 N s 159 -9.816458 6 C s
257 7.066286 10 C px 259 6.410159 10 C pz
155 -6.370568 6 C s 196 6.323453 8 C py
Vector 144 Occ=0.000000D+00 E= 7.463510D-01
MO Center= -3.4D-01, -6.9D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.429605 10 C s 198 -12.278734 8 C s
97 11.275917 4 C s 310 10.076885 12 N s
159 -9.675796 6 C s 257 8.980201 10 C px
281 -8.773269 11 C s 259 7.913748 10 C pz
130 7.249782 5 C s 314 -6.922198 12 N s
Vector 145 Occ=0.000000D+00 E= 7.522961D-01
MO Center= 1.5D-01, 8.6D-01, 9.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.321759 6 C s 39 9.659230 2 N s
101 8.100997 4 C s 198 -7.223864 8 C s
155 7.062061 6 C s 126 -6.833889 5 C s
281 -6.187175 11 C s 130 5.868103 5 C s
310 5.669731 12 N s 161 -5.227534 6 C py
Vector 146 Occ=0.000000D+00 E= 7.771102D-01
MO Center= 1.2D-01, 9.0D-02, 3.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -6.802355 11 C s 194 6.724964 8 C s
314 5.477478 12 N s 310 -5.082694 12 N s
39 -4.891301 2 N s 227 -4.239895 9 O s
126 3.453749 5 C s 256 -2.920509 10 C s
97 2.801998 4 C s 198 2.789556 8 C s
Vector 147 Occ=0.000000D+00 E= 7.792200D-01
MO Center= 5.5D-02, 3.5D-01, 3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 23.759486 11 C s 97 -14.078753 4 C s
252 -9.846976 10 C s 155 -9.405930 6 C s
257 8.356352 10 C px 159 -6.924969 6 C s
256 6.842979 10 C s 99 6.349390 4 C py
43 6.053715 2 N s 194 5.869701 8 C s
Vector 148 Occ=0.000000D+00 E= 7.968403D-01
MO Center= -1.5D-01, 5.0D-02, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 13.693775 10 C s 283 12.852876 11 C py
99 10.241063 4 C py 97 -8.390636 4 C s
198 8.292256 8 C s 253 -6.382343 10 C px
282 -5.133092 11 C px 126 -5.024100 5 C s
257 -4.937036 10 C px 255 -4.821938 10 C pz
Vector 149 Occ=0.000000D+00 E= 8.067488D-01
MO Center= 7.9D-01, 1.5D-03, 4.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.338627 6 C s 198 10.329535 8 C s
97 -9.615046 4 C s 253 -9.406814 10 C px
283 9.162341 11 C py 130 -9.001580 5 C s
101 -8.879560 4 C s 161 7.023264 6 C py
195 -6.940669 8 C px 281 6.717426 11 C s
Vector 150 Occ=0.000000D+00 E= 8.369526D-01
MO Center= -7.2D-01, 1.9D+00, -1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.176171 6 C s 101 -7.970949 4 C s
198 -7.646566 8 C s 102 -6.766434 4 C px
130 4.884869 5 C s 44 4.359887 2 N px
43 3.664875 2 N s 161 -3.394540 6 C py
97 -2.605776 4 C s 283 2.597234 11 C py
Vector 151 Occ=0.000000D+00 E= 8.455904D-01
MO Center= 3.4D-01, -7.4D-01, 3.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.883886 4 C s 198 10.714948 8 C s
256 -9.233113 10 C s 257 -7.788865 10 C px
103 7.706761 4 C py 314 6.745065 12 N s
131 6.413902 5 C px 133 6.176521 5 C pz
159 -6.040987 6 C s 161 -5.519814 6 C py
Vector 152 Occ=0.000000D+00 E= 8.504272D-01
MO Center= 6.9D-02, -1.2D+00, 2.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.080610 6 C s 198 -7.082287 8 C s
252 -6.235521 10 C s 101 -6.184179 4 C s
130 5.431860 5 C s 254 -5.053948 10 C py
281 4.599618 11 C s 104 -4.220014 4 C pz
287 -4.237048 11 C py 196 4.149554 8 C py
Vector 153 Occ=0.000000D+00 E= 8.795577D-01
MO Center= -2.5D-01, -6.0D-01, 1.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.332814 4 C s 39 -6.345989 2 N s
252 -6.352326 10 C s 310 6.370920 12 N s
314 -6.097798 12 N s 159 5.730550 6 C s
254 4.389968 10 C py 312 4.351655 12 N py
281 -4.115395 11 C s 101 -3.853492 4 C s
Vector 154 Occ=0.000000D+00 E= 8.833564D-01
MO Center= -5.1D-01, 1.2D+00, -6.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.273685 6 C s 43 14.288923 2 N s
101 -11.042084 4 C s 97 10.186000 4 C s
314 8.057909 12 N s 256 -7.405429 10 C s
14 -5.639021 1 O s 281 -5.535811 11 C s
126 -4.397006 5 C s 252 4.326819 10 C s
Vector 155 Occ=0.000000D+00 E= 8.934682D-01
MO Center= 3.9D-01, 1.6D-01, 2.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.337873 11 C s 126 9.727106 5 C s
97 -9.476159 4 C s 159 -8.901610 6 C s
314 -7.817339 12 N s 194 7.745839 8 C s
155 -7.623264 6 C s 101 7.462509 4 C s
128 -4.426368 5 C py 160 4.430956 6 C px
Vector 156 Occ=0.000000D+00 E= 9.052393D-01
MO Center= 2.4D-01, -2.2D-01, 3.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.024351 12 N s 159 6.246849 6 C s
155 -5.330945 6 C s 126 5.002248 5 C s
256 -4.582493 10 C s 196 4.545822 8 C py
39 -4.238090 2 N s 223 3.964020 9 O s
372 -3.885182 14 O s 343 -3.314953 13 O s
Vector 157 Occ=0.000000D+00 E= 9.396084D-01
MO Center= 2.0D-01, 6.9D-01, 4.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.829003 4 C s 39 -7.883257 2 N s
252 -7.023558 10 C s 283 -6.244941 11 C py
310 5.378704 12 N s 281 -4.875051 11 C s
43 -4.558245 2 N s 100 -4.100106 4 C pz
101 -3.480321 4 C s 68 2.739485 3 O s
Vector 158 Occ=0.000000D+00 E= 9.591469D-01
MO Center= 5.3D-01, -2.1D-01, 6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -18.984411 6 C s 126 17.313005 5 C s
252 -16.908608 10 C s 281 15.518228 11 C s
194 10.090585 8 C s 97 -9.949434 4 C s
128 -7.695804 5 C py 156 7.458535 6 C px
195 -6.112146 8 C px 254 -5.838357 10 C py
Vector 159 Occ=0.000000D+00 E= 9.745972D-01
MO Center= 3.8D-01, 8.5D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.579741 10 C s 155 6.658077 6 C s
126 -5.547036 5 C s 283 4.194737 11 C py
196 -3.870311 8 C py 194 -3.472537 8 C s
72 -3.266253 3 O s 253 -3.024500 10 C px
310 -2.963708 12 N s 158 -2.869110 6 C pz
Vector 160 Occ=0.000000D+00 E= 9.806148D-01
MO Center= 2.2D-01, -2.4D-01, 2.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -15.773183 11 C s 155 14.510103 6 C s
126 -11.821540 5 C s 252 10.790088 10 C s
39 9.218575 2 N s 159 8.668793 6 C s
254 8.543173 10 C py 194 -7.856187 8 C s
128 6.864549 5 C py 100 6.821780 4 C pz
Vector 161 Occ=0.000000D+00 E= 9.934727D-01
MO Center= 1.0D-01, 7.0D-01, 2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.827903 6 C s 198 4.267668 8 C s
256 -4.057982 10 C s 97 3.743132 4 C s
253 -3.758659 10 C px 252 -3.442115 10 C s
310 3.325984 12 N s 195 -3.156886 8 C px
343 -3.168154 13 O s 259 -3.125653 10 C pz
Vector 162 Occ=0.000000D+00 E= 1.034791D+00
MO Center= 1.4D-02, 7.4D-01, -5.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.736417 4 C pz 68 3.275553 3 O s
99 -2.983246 4 C py 43 2.955713 2 N s
281 -2.970019 11 C s 41 -2.844861 2 N py
252 -2.777163 10 C s 10 2.701065 1 O s
314 2.462185 12 N s 42 2.425800 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.045200D+00
MO Center= -1.6D-02, -1.7D+00, 6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.495504 12 N s 343 -5.253587 13 O s
281 4.525210 11 C s 126 4.296754 5 C s
372 -2.982320 14 O s 254 -2.839905 10 C py
312 -2.583891 12 N py 342 2.531646 13 O pz
159 -2.486400 6 C s 198 2.482611 8 C s
Vector 164 Occ=0.000000D+00 E= 1.054155D+00
MO Center= 3.1D-01, 2.1D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.131355 5 C s 252 -4.705948 10 C s
155 -4.520750 6 C s 198 -4.004724 8 C s
227 3.427955 9 O s 195 -3.352988 8 C px
100 -3.267723 4 C pz 223 2.676509 9 O s
156 2.648438 6 C px 256 2.618998 10 C s
Vector 165 Occ=0.000000D+00 E= 1.060329D+00
MO Center= -6.1D-01, 3.9D-01, -7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.351394 6 C s 256 -6.495959 10 C s
281 6.264427 11 C s 257 -5.117821 10 C px
200 -4.737370 8 C py 252 -3.869378 10 C s
198 3.808333 8 C s 254 -3.521869 10 C py
101 -3.435410 4 C s 199 -3.128730 8 C px
Vector 166 Occ=0.000000D+00 E= 1.070858D+00
MO Center= -3.7D-01, 7.2D-01, -5.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.347810 10 C s 198 5.635041 8 C s
194 5.173834 8 C s 159 -4.707009 6 C s
97 -4.421453 4 C s 253 -4.386636 10 C px
283 4.288694 11 C py 130 -3.919030 5 C s
101 3.632665 4 C s 281 -2.945949 11 C s
Vector 167 Occ=0.000000D+00 E= 1.076689D+00
MO Center= -2.4D-01, -6.6D-02, -1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.344317 4 C s 159 -11.544730 6 C s
281 -9.142272 11 C s 133 8.717326 5 C pz
252 8.748171 10 C s 131 8.425726 5 C px
103 8.251380 4 C py 161 -8.256409 6 C py
256 -7.740713 10 C s 314 6.616231 12 N s
Vector 168 Occ=0.000000D+00 E= 1.082408D+00
MO Center= -2.8D-01, 2.0D-01, -7.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.815989 2 N s 159 8.955667 6 C s
72 -8.303848 3 O s 101 -7.272857 4 C s
97 5.929463 4 C s 39 5.496105 2 N s
99 -5.044919 4 C py 314 4.824405 12 N s
343 -4.664533 13 O s 281 -4.181651 11 C s
Vector 169 Occ=0.000000D+00 E= 1.084800D+00
MO Center= 3.2D-01, 1.5D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.016525 2 N s 101 -6.873828 4 C s
159 5.909589 6 C s 281 -5.837683 11 C s
99 -4.422829 4 C py 131 -4.419612 5 C px
72 -4.217202 3 O s 103 -4.079763 4 C py
194 4.051863 8 C s 372 -3.847893 14 O s
Vector 170 Occ=0.000000D+00 E= 1.093165D+00
MO Center= 1.5D-01, 3.0D-01, -2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.204517 4 C s 281 -8.064950 11 C s
126 -6.996927 5 C s 159 -6.158899 6 C s
101 5.824299 4 C s 43 -4.611622 2 N s
99 -4.196546 4 C py 155 4.086746 6 C s
128 3.886107 5 C py 131 3.450984 5 C px
Vector 171 Occ=0.000000D+00 E= 1.099009D+00
MO Center= 4.6D-01, -3.7D-01, -2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.290767 10 C s 97 5.473462 4 C s
257 5.432856 10 C px 199 4.995138 8 C px
161 4.781552 6 C py 259 4.585199 10 C pz
281 -4.578291 11 C s 198 -4.296302 8 C s
99 -3.629577 4 C py 200 3.252552 8 C py
Vector 172 Occ=0.000000D+00 E= 1.109954D+00
MO Center= 5.8D-01, -4.7D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.208549 8 C s 43 8.663784 2 N s
14 -7.066658 1 O s 200 6.029213 8 C py
252 5.233871 10 C s 372 5.243577 14 O s
101 -5.177844 4 C s 198 4.869788 8 C s
103 -4.698154 4 C py 130 -4.301291 5 C s
Vector 173 Occ=0.000000D+00 E= 1.118683D+00
MO Center= -8.5D-01, 1.3D+00, -1.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.744381 6 C s 101 -9.046048 4 C s
131 -5.231769 5 C px 252 4.759051 10 C s
104 -4.732457 4 C pz 281 4.509099 11 C s
126 -4.304592 5 C s 103 -3.497750 4 C py
133 -3.430941 5 C pz 314 -3.318472 12 N s
Vector 174 Occ=0.000000D+00 E= 1.121344D+00
MO Center= 7.2D-03, -1.8D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.391833 4 C s 159 10.953905 6 C s
194 -9.633426 8 C s 198 8.874854 8 C s
101 -6.579808 4 C s 252 6.467848 10 C s
126 -6.004375 5 C s 130 -5.165684 5 C s
256 -4.432631 10 C s 314 4.033822 12 N s
Vector 175 Occ=0.000000D+00 E= 1.133170D+00
MO Center= -2.3D-01, 3.1D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.364999 12 N s 126 -5.654517 5 C s
43 -5.276000 2 N s 155 5.106396 6 C s
372 -4.912296 14 O s 101 4.434499 4 C s
194 -4.377732 8 C s 159 -4.256616 6 C s
343 -4.230021 13 O s 161 -4.091913 6 C py
Vector 176 Occ=0.000000D+00 E= 1.145514D+00
MO Center= 1.6D-01, -6.1D-02, 7.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.793572 8 C s 14 -9.110644 1 O s
343 -7.658204 13 O s 194 7.491572 8 C s
281 7.264649 11 C s 256 -6.951830 10 C s
101 6.782366 4 C s 130 -6.109620 5 C s
97 -5.623023 4 C s 372 5.182630 14 O s
Vector 177 Occ=0.000000D+00 E= 1.151957D+00
MO Center= 1.4D-01, -7.9D-01, 6.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -8.813078 10 C s 126 8.519402 5 C s
72 5.451591 3 O s 194 4.972392 8 C s
128 -3.961760 5 C py 101 -3.781216 4 C s
14 -3.699028 1 O s 159 3.458066 6 C s
254 -3.029691 10 C py 45 -2.986551 2 N py
Vector 178 Occ=0.000000D+00 E= 1.158678D+00
MO Center= -3.4D-01, -3.7D-01, 3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -10.508537 8 C s 281 9.691509 11 C s
130 9.560658 5 C s 372 -8.698988 14 O s
343 8.134664 13 O s 14 -7.833860 1 O s
126 -6.283460 5 C s 161 -5.849811 6 C py
315 -5.495564 12 N px 43 5.220428 2 N s
Vector 179 Occ=0.000000D+00 E= 1.163914D+00
MO Center= -3.0D-01, 5.5D-01, -3.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.801422 6 C s 126 -9.234025 5 C s
198 -8.766315 8 C s 43 -8.563802 2 N s
130 6.524572 5 C s 72 5.817997 3 O s
281 5.614408 11 C s 372 5.420923 14 O s
101 -5.392700 4 C s 97 5.280740 4 C s
Vector 180 Occ=0.000000D+00 E= 1.175078D+00
MO Center= -7.1D-02, -1.0D+00, 2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.479296 4 C s 159 -15.432540 6 C s
314 -12.412747 12 N s 198 11.790218 8 C s
252 -7.430587 10 C s 343 6.750504 13 O s
43 -6.480946 2 N s 130 -6.046909 5 C s
133 5.846942 5 C pz 131 5.127101 5 C px
Vector 181 Occ=0.000000D+00 E= 1.178702D+00
MO Center= -2.0D-01, 1.2D+00, -3.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.750433 2 N s 159 10.367780 6 C s
72 -9.440791 3 O s 101 -7.949239 4 C s
97 7.645892 4 C s 126 -7.423259 5 C s
130 -7.389013 5 C s 103 -7.240935 4 C py
194 -7.209047 8 C s 45 6.473907 2 N py
Vector 182 Occ=0.000000D+00 E= 1.189764D+00
MO Center= 4.7D-01, -8.6D-01, 4.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -8.079873 10 C s 159 7.802904 6 C s
257 -7.530454 10 C px 126 -5.416395 5 C s
198 5.098246 8 C s 201 -4.977295 8 C pz
200 -4.784892 8 C py 14 -4.473049 1 O s
281 -3.819666 11 C s 45 -3.603289 2 N py
Vector 183 Occ=0.000000D+00 E= 1.203504D+00
MO Center= 1.1D+00, -5.7D-01, 6.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.998625 6 C s 256 -13.378068 10 C s
200 -9.666344 8 C py 257 -8.600956 10 C px
201 -5.846171 8 C pz 101 -5.511275 4 C s
155 -5.312014 6 C s 72 -5.285455 3 O s
199 -5.258362 8 C px 161 -4.941301 6 C py
Vector 184 Occ=0.000000D+00 E= 1.207651D+00
MO Center= 1.5D-01, -5.2D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -13.541196 12 N s 256 12.753443 10 C s
252 -11.575292 10 C s 200 9.355045 8 C py
194 8.374437 8 C s 257 8.131058 10 C px
161 7.272020 6 C py 259 7.251494 10 C pz
101 -7.008021 4 C s 155 -6.835299 6 C s
Vector 185 Occ=0.000000D+00 E= 1.209959D+00
MO Center= 3.9D-01, -5.8D-03, 4.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.099021 8 C s 281 9.757451 11 C s
126 -7.051678 5 C s 198 -6.773857 8 C s
99 6.640074 4 C py 223 -6.175789 9 O s
97 -6.009879 4 C s 256 5.909794 10 C s
368 4.836752 14 O s 283 4.729247 11 C py
Vector 186 Occ=0.000000D+00 E= 1.216416D+00
MO Center= 9.1D-02, 6.9D-01, -4.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -10.394053 8 C s 97 9.842127 4 C s
155 8.776577 6 C s 159 -6.814274 6 C s
256 6.471313 10 C s 257 5.515173 10 C px
200 5.259587 8 C py 14 4.635961 1 O s
161 4.593324 6 C py 43 -4.117400 2 N s
Vector 187 Occ=0.000000D+00 E= 1.230176D+00
MO Center= 3.1D-02, 8.3D-01, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.348719 8 C s 97 8.244373 4 C s
159 7.950315 6 C s 281 -6.617308 11 C s
256 -6.254846 10 C s 126 5.860114 5 C s
283 -4.538113 11 C py 130 -4.455724 5 C s
194 -4.235496 8 C s 257 -4.214248 10 C px
Vector 188 Occ=0.000000D+00 E= 1.236746D+00
MO Center= 1.9D-01, -1.4D-01, 3.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.477889 1 O s 198 -7.126097 8 C s
45 6.600543 2 N py 72 -6.156878 3 O s
195 5.055856 8 C px 223 -4.908085 9 O s
256 4.586150 10 C s 314 -4.463655 12 N s
155 4.337133 6 C s 252 4.153626 10 C s
Vector 189 Occ=0.000000D+00 E= 1.247998D+00
MO Center= -1.8D-01, -2.2D-02, -8.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.376659 8 C s 159 -13.126391 6 C s
72 10.599322 3 O s 283 10.516082 11 C py
252 9.718202 10 C s 314 -9.533824 12 N s
130 -9.447436 5 C s 194 -9.207096 8 C s
161 8.866396 6 C py 14 -8.394159 1 O s
Vector 190 Occ=0.000000D+00 E= 1.260825D+00
MO Center= 1.1D-01, 5.7D-01, 3.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.466314 5 C s 155 -16.462024 6 C s
281 14.254699 11 C s 43 -13.389120 2 N s
252 -8.320779 10 C s 128 -5.964714 5 C py
198 5.553717 8 C s 14 5.393466 1 O s
72 4.906428 3 O s 103 4.509197 4 C py
Vector 191 Occ=0.000000D+00 E= 1.272504D+00
MO Center= 2.2D-02, 3.0D-01, 1.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -8.159388 13 O s 126 7.489798 5 C s
194 7.174091 8 C s 155 -6.444177 6 C s
198 6.295655 8 C s 372 6.243689 14 O s
43 5.044369 2 N s 14 -4.999837 1 O s
252 -4.882901 10 C s 317 4.843654 12 N pz
Vector 192 Occ=0.000000D+00 E= 1.282832D+00
MO Center= -7.7D-01, -8.0D-01, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.383090 14 O s 343 -12.689364 13 O s
317 10.340134 12 N pz 10 -9.627220 1 O s
315 9.655116 12 N px 159 9.269120 6 C s
14 8.530496 1 O s 368 -8.387580 14 O s
259 -8.039719 10 C pz 256 -7.807718 10 C s
Vector 193 Occ=0.000000D+00 E= 1.293870D+00
MO Center= -4.1D-02, 1.4D+00, -2.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 16.863388 10 C s 72 -12.955785 3 O s
68 9.090334 3 O s 45 8.654090 2 N py
103 -7.128565 4 C py 343 7.093580 13 O s
97 6.844535 4 C s 14 6.735065 1 O s
101 -6.271903 4 C s 281 -6.083589 11 C s
Vector 194 Occ=0.000000D+00 E= 1.297369D+00
MO Center= -1.4D-01, -8.5D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.990894 12 N s 43 8.620255 2 N s
343 -8.474671 13 O s 159 7.053521 6 C s
256 -7.023182 10 C s 339 6.228476 13 O s
252 -6.024521 10 C s 259 -5.212624 10 C pz
310 -5.185762 12 N s 101 -4.673728 4 C s
Vector 195 Occ=0.000000D+00 E= 1.312684D+00
MO Center= 1.6D-01, -1.0D-01, 3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 19.862123 11 C s 97 -15.931915 4 C s
252 -15.290925 10 C s 155 -12.637259 6 C s
72 -10.568813 3 O s 195 -10.122479 8 C px
126 9.779877 5 C s 223 8.705086 9 O s
314 8.404285 12 N s 343 -8.125339 13 O s
Vector 196 Occ=0.000000D+00 E= 1.324024D+00
MO Center= 1.2D-01, 5.5D-01, 2.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.304293 6 C s 155 -9.734768 6 C s
101 -8.571032 4 C s 43 7.988329 2 N s
314 7.997441 12 N s 97 -6.941361 4 C s
72 -6.722500 3 O s 194 6.212957 8 C s
281 -5.685395 11 C s 195 -5.010017 8 C px
Vector 197 Occ=0.000000D+00 E= 1.333965D+00
MO Center= -1.1D-01, -5.1D-01, 1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.025344 8 C s 126 14.103757 5 C s
97 -12.323163 4 C s 130 -11.964495 5 C s
252 10.836037 10 C s 372 10.087976 14 O s
43 9.788504 2 N s 256 -8.448232 10 C s
159 8.359040 6 C s 343 -7.835030 13 O s
Vector 198 Occ=0.000000D+00 E= 1.339694D+00
MO Center= 3.9D-01, 5.2D-01, 4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.445772 11 C s 194 -7.218285 8 C s
126 -6.992081 5 C s 198 5.829764 8 C s
372 5.469827 14 O s 223 5.218321 9 O s
43 4.500726 2 N s 130 -4.269514 5 C s
196 3.885162 8 C py 317 3.633768 12 N pz
Vector 199 Occ=0.000000D+00 E= 1.343045D+00
MO Center= 1.6D-01, 3.9D-01, 2.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 12.673064 13 O s 256 11.576079 10 C s
72 -10.107880 3 O s 101 -9.623852 4 C s
257 9.576489 10 C px 103 -9.432556 4 C py
259 9.051944 10 C pz 372 -9.039039 14 O s
161 8.571798 6 C py 315 -8.355107 12 N px
Vector 200 Occ=0.000000D+00 E= 1.367239D+00
MO Center= 5.6D-03, 1.8D-01, 1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -21.130152 11 C s 97 20.303554 4 C s
99 -9.356280 4 C py 314 9.181837 12 N s
283 -7.568746 11 C py 343 -6.599475 13 O s
198 5.522124 8 C s 252 5.238805 10 C s
339 5.243176 13 O s 155 -5.149969 6 C s
Vector 201 Occ=0.000000D+00 E= 1.377201D+00
MO Center= 1.5D-01, 4.3D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.500693 6 C s 97 -9.316903 4 C s
101 7.148457 4 C s 159 -7.129486 6 C s
100 -5.941113 4 C pz 127 -5.617899 5 C px
129 -4.535362 5 C pz 314 -4.287339 12 N s
98 -4.256264 4 C px 194 -3.925612 8 C s
Vector 202 Occ=0.000000D+00 E= 1.383293D+00
MO Center= 5.2D-01, -3.9D-01, 3.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.742171 6 C s 97 12.411035 4 C s
126 -10.645113 5 C s 196 -6.965212 8 C py
43 -5.343611 2 N s 72 4.939012 3 O s
128 4.330953 5 C py 157 -4.050517 6 C py
158 -3.535756 6 C pz 259 -3.517006 10 C pz
Vector 203 Occ=0.000000D+00 E= 1.404337D+00
MO Center= 1.3D-01, 5.0D-01, 9.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.627858 4 C s 159 9.797948 6 C s
281 -9.679255 11 C s 253 -6.293744 10 C px
314 6.213285 12 N s 283 6.118084 11 C py
157 -5.895437 6 C py 43 -5.485398 2 N s
256 -5.440557 10 C s 196 -5.341307 8 C py
Vector 204 Occ=0.000000D+00 E= 1.421215D+00
MO Center= 6.3D-01, 2.5D-01, 4.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.464302 6 C s 194 -11.616781 8 C s
281 8.294892 11 C s 196 -8.116371 8 C py
43 6.459290 2 N s 126 -6.465002 5 C s
198 6.187906 8 C s 223 -5.610414 9 O s
256 -5.254774 10 C s 157 -5.108322 6 C py
Vector 205 Occ=0.000000D+00 E= 1.448962D+00
MO Center= 3.3D-01, 3.1D-02, 3.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 24.498561 10 C s 281 -18.904846 11 C s
194 -13.288309 8 C s 97 11.058428 4 C s
126 -8.369048 5 C s 159 6.697381 6 C s
155 5.973869 6 C s 310 -4.469212 12 N s
132 4.273551 5 C py 248 -4.014397 10 C s
Vector 206 Occ=0.000000D+00 E= 1.463495D+00
MO Center= 1.9D-01, 5.0D-01, 1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.624374 4 C s 155 11.734526 6 C s
281 -8.743475 11 C s 159 -7.173923 6 C s
126 -6.540313 5 C s 101 6.005580 4 C s
314 -5.609490 12 N s 252 5.497924 10 C s
310 4.434543 12 N s 194 -4.179051 8 C s
Vector 207 Occ=0.000000D+00 E= 1.475071D+00
MO Center= -4.3D-01, 5.5D-01, -5.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.941369 6 C s 101 -8.050764 4 C s
97 7.599860 4 C s 39 -5.697544 2 N s
314 -5.410577 12 N s 103 -4.988891 4 C py
343 4.919401 13 O s 281 -4.438843 11 C s
155 -4.246295 6 C s 194 -4.177905 8 C s
Vector 208 Occ=0.000000D+00 E= 1.491589D+00
MO Center= 1.4D-01, 6.6D-01, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -17.892710 11 C s 97 16.819190 4 C s
252 14.269585 10 C s 155 13.943720 6 C s
126 -12.623160 5 C s 194 -10.966353 8 C s
43 -7.189904 2 N s 99 -6.099351 4 C py
195 5.585452 8 C px 223 -5.398425 9 O s
Vector 209 Occ=0.000000D+00 E= 1.498571D+00
MO Center= 1.2D-02, 7.0D-01, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 6.390443 11 C py 99 5.730474 4 C py
97 -5.323070 4 C s 126 -5.102875 5 C s
252 5.037106 10 C s 161 4.242730 6 C py
253 -4.247859 10 C px 310 -3.916742 12 N s
132 -3.876317 5 C py 155 3.767718 6 C s
Vector 210 Occ=0.000000D+00 E= 1.511740D+00
MO Center= -5.6D-01, 5.2D-01, -6.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 14.867475 11 C s 97 -7.163344 4 C s
252 -7.010330 10 C s 99 3.555489 4 C py
43 2.955181 2 N s 198 2.928745 8 C s
100 2.718864 4 C pz 39 2.703370 2 N s
130 -2.668769 5 C s 254 -2.542068 10 C py
Vector 211 Occ=0.000000D+00 E= 1.527239D+00
MO Center= 1.0D-03, -5.6D-02, 1.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.645726 5 C s 155 -7.862601 6 C s
97 -6.864660 4 C s 223 6.214087 9 O s
198 6.041049 8 C s 130 -4.073720 5 C s
195 -4.033306 8 C px 43 3.514823 2 N s
132 3.461082 5 C py 103 -3.215484 4 C py
Vector 212 Occ=0.000000D+00 E= 1.546813D+00
MO Center= -2.9D-01, -8.5D-01, 2.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.471683 4 C s 283 -9.065834 11 C py
159 -8.835044 6 C s 155 7.096184 6 C s
99 -6.364639 4 C py 198 -5.842305 8 C s
39 -5.272653 2 N s 100 -5.005384 4 C pz
253 4.868479 10 C px 194 -4.824063 8 C s
Vector 213 Occ=0.000000D+00 E= 1.579305D+00
MO Center= 4.8D-01, 7.2D-01, 6.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.341835 5 C s 198 6.260565 8 C s
314 -3.882411 12 N s 101 3.418303 4 C s
281 3.167631 11 C s 257 -2.906467 10 C px
132 2.857257 5 C py 194 2.828917 8 C s
390 -2.778341 15 H s 160 2.683354 6 C px
Vector 214 Occ=0.000000D+00 E= 1.598005D+00
MO Center= 4.9D-01, -1.5D-01, 4.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.597743 6 C s 194 -10.760318 8 C s
126 -9.569363 5 C s 196 -4.619698 8 C py
39 4.191710 2 N s 157 -4.019249 6 C py
254 3.974160 10 C py 281 -3.291039 11 C s
314 2.903749 12 N s 160 -2.838636 6 C px
Vector 215 Occ=0.000000D+00 E= 1.621243D+00
MO Center= 1.3D-01, 8.1D-01, 4.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.613479 6 C s 281 -6.289779 11 C s
252 5.924644 10 C s 256 -3.895595 10 C s
101 -3.733067 4 C s 254 3.664862 10 C py
194 -3.570692 8 C s 310 3.397841 12 N s
223 -3.337030 9 O s 195 3.191321 8 C px
Vector 216 Occ=0.000000D+00 E= 1.668940D+00
MO Center= -5.3D-01, 7.1D-01, -6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.378358 2 N s 198 -3.375087 8 C s
194 3.035651 8 C s 159 2.819216 6 C s
130 2.513997 5 C s 41 -2.499083 2 N py
254 -2.403148 10 C py 100 2.276973 4 C pz
103 -2.167010 4 C py 101 -2.084349 4 C s
Vector 217 Occ=0.000000D+00 E= 1.678761D+00
MO Center= 1.1D+00, -4.2D-01, 7.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.475043 6 C s 200 -4.034494 8 C py
256 -3.826046 10 C s 257 -3.355008 10 C px
281 -3.303445 11 C s 253 3.169942 10 C px
314 -2.982942 12 N s 39 2.753426 2 N s
170 -2.713090 6 C dxy 198 -2.720986 8 C s
Vector 218 Occ=0.000000D+00 E= 1.697490D+00
MO Center= 3.1D-01, -6.6D-01, 2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.927669 11 C s 310 -9.934773 12 N s
155 -8.993915 6 C s 126 8.780299 5 C s
39 -7.917931 2 N s 254 -7.449176 10 C py
194 7.333951 8 C s 312 -5.363924 12 N py
252 -3.937655 10 C s 100 -3.828375 4 C pz
Vector 219 Occ=0.000000D+00 E= 1.702240D+00
MO Center= 1.3D-01, 3.4D-01, -6.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.928145 11 C s 39 3.827918 2 N s
42 3.686273 2 N pz 99 -3.349588 4 C py
155 3.236250 6 C s 159 3.027439 6 C s
101 -2.785248 4 C s 103 -2.715463 4 C py
131 -2.379663 5 C px 161 2.241514 6 C py
Vector 220 Occ=0.000000D+00 E= 1.729029D+00
MO Center= -1.3D-01, -8.2D-01, 1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.262397 11 C py 99 6.028841 4 C py
97 -5.219590 4 C s 281 4.278953 11 C s
196 -3.912953 8 C py 198 -3.549136 8 C s
253 -3.362067 10 C px 310 -3.234457 12 N s
223 -2.999268 9 O s 252 2.713120 10 C s
Vector 221 Occ=0.000000D+00 E= 1.755584D+00
MO Center= 3.0D-01, -3.0D-01, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.324271 6 C s 101 -4.150527 4 C s
41 -3.418828 2 N py 100 3.255043 4 C pz
310 3.250131 12 N s 103 -3.164436 4 C py
194 -3.137696 8 C s 126 -2.579407 5 C s
252 2.525970 10 C s 131 -2.064396 5 C px
Vector 222 Occ=0.000000D+00 E= 1.791222D+00
MO Center= 1.2D-01, -1.4D+00, 5.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -3.843961 14 O s 310 3.770574 12 N s
311 -3.686085 12 N px 313 -3.628689 12 N pz
339 3.220447 13 O s 252 3.051455 10 C s
39 2.818539 2 N s 281 -2.731402 11 C s
43 -2.639453 2 N s 314 -2.547085 12 N s
Vector 223 Occ=0.000000D+00 E= 1.806175D+00
MO Center= -5.6D-01, 9.3D-01, -5.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.207621 2 N pz 10 4.123561 1 O s
99 -3.873380 4 C py 281 -3.804186 11 C s
126 -3.600944 5 C s 155 3.347326 6 C s
41 2.995105 2 N py 43 2.945897 2 N s
68 -2.838894 3 O s 40 2.372151 2 N px
Vector 224 Occ=0.000000D+00 E= 1.821298D+00
MO Center= -5.6D-01, 4.6D-01, -7.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.217802 2 N py 68 -3.970400 3 O s
252 3.874058 10 C s 43 -3.294956 2 N s
42 2.746774 2 N pz 10 2.633596 1 O s
101 2.326650 4 C s 14 2.091223 1 O s
100 -1.955672 4 C pz 159 -1.881918 6 C s
Vector 225 Occ=0.000000D+00 E= 1.839091D+00
MO Center= -2.3D-01, 1.0D+00, -2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.375032 12 N s 256 -5.733032 10 C s
126 -5.133113 5 C s 310 -5.010289 12 N s
97 -4.402814 4 C s 155 3.826217 6 C s
39 3.713217 2 N s 198 3.165471 8 C s
142 -2.880982 5 C dxz 257 -2.776500 10 C px
Vector 226 Occ=0.000000D+00 E= 1.846628D+00
MO Center= -2.4D-01, -3.3D-01, -9.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.045767 2 N s 43 -7.037811 2 N s
310 6.714464 12 N s 314 -6.547697 12 N s
159 -6.336589 6 C s 256 5.828025 10 C s
101 3.856069 4 C s 283 3.731333 11 C py
198 -3.348117 8 C s 97 -3.324792 4 C s
Vector 227 Occ=0.000000D+00 E= 1.876931D+00
MO Center= 1.1D-01, 1.6D-01, 4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.566925 2 N s 310 -4.788280 12 N s
155 -3.547461 6 C s 43 -3.215528 2 N s
159 -3.222611 6 C s 172 -2.833286 6 C dyy
194 -2.780648 8 C s 339 2.770998 13 O s
101 2.656630 4 C s 142 2.594298 5 C dxz
Vector 228 Occ=0.000000D+00 E= 1.884846D+00
MO Center= -5.6D-01, 1.1D-01, -3.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.531941 12 N s 99 -6.379786 4 C py
283 -6.262303 11 C py 97 5.959740 4 C s
281 -5.331525 11 C s 314 -4.905738 12 N s
159 -4.366624 6 C s 155 4.200510 6 C s
256 4.025550 10 C s 39 2.539563 2 N s
Vector 229 Occ=0.000000D+00 E= 1.898579D+00
MO Center= 1.0D-01, -4.9D-01, 6.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 5.397200 11 C py 97 -4.863890 4 C s
310 4.222937 12 N s 252 3.727139 10 C s
198 -3.413372 8 C s 99 3.051963 4 C py
39 2.828469 2 N s 130 2.737008 5 C s
115 2.245907 4 C dyz 253 -2.239378 10 C px
Vector 230 Occ=0.000000D+00 E= 1.911127D+00
MO Center= 1.3D-01, 6.3D-02, -3.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.109969 2 N s 310 -5.838354 12 N s
256 -4.957975 10 C s 314 4.802103 12 N s
257 -3.549787 10 C px 161 -3.524193 6 C py
200 -3.149100 8 C py 43 -3.053408 2 N s
223 2.714515 9 O s 101 2.624528 4 C s
Vector 231 Occ=0.000000D+00 E= 1.939371D+00
MO Center= -1.8D-01, 7.8D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.841926 2 N s 97 -5.056851 4 C s
314 -4.839040 12 N s 115 -3.567262 4 C dyz
252 3.504716 10 C s 310 3.290619 12 N s
389 3.249378 15 H s 144 -2.966895 5 C dyz
112 -2.937444 4 C dxy 256 2.897230 10 C s
Vector 232 Occ=0.000000D+00 E= 1.957654D+00
MO Center= -5.0D-02, 1.1D-01, 2.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.822374 4 C s 283 -7.672084 11 C py
99 -5.716978 4 C py 281 -4.237204 11 C s
253 3.944891 10 C px 143 3.266901 5 C dyy
43 -3.246480 2 N s 155 3.099922 6 C s
389 -2.835022 15 H s 122 2.680050 5 C s
Vector 233 Occ=0.000000D+00 E= 2.076070D+00
MO Center= 5.0D-01, -1.3D+00, 6.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.541251 12 N s 198 -3.696567 8 C s
298 3.364777 11 C dyy 194 -2.781661 8 C s
253 2.675237 10 C px 130 2.518093 5 C s
248 -2.434497 10 C s 266 -2.365894 10 C dxx
223 -2.286637 9 O s 211 2.270196 8 C dyy
Vector 234 Occ=0.000000D+00 E= 2.089269D+00
MO Center= 5.9D-01, 5.0D-02, 1.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.732850 2 N s 122 3.773468 5 C s
298 3.698647 11 C dyy 143 3.412826 5 C dyy
151 -3.212193 6 C s 93 -3.072261 4 C s
169 -3.016535 6 C dxx 389 -2.707025 15 H s
176 2.604039 7 H s 172 -2.403525 6 C dyy
Vector 235 Occ=0.000000D+00 E= 2.099935D+00
MO Center= -6.3D-01, 1.4D+00, -1.0D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -6.554082 10 C s 281 6.554001 11 C s
126 6.079407 5 C s 97 -5.051516 4 C s
194 4.523245 8 C s 155 -3.956421 6 C s
310 -3.515863 12 N s 198 3.031059 8 C s
254 -3.009981 10 C py 176 -2.914418 7 H s
Vector 236 Occ=0.000000D+00 E= 2.123286D+00
MO Center= 4.1D-03, -1.5D+00, 3.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.711254 10 C s 281 -4.067405 11 C s
254 3.090445 10 C py 194 -3.054986 8 C s
126 -2.417257 5 C s 97 2.256720 4 C s
155 2.215426 6 C s 314 1.923562 12 N s
39 1.906771 2 N s 198 1.866428 8 C s
Vector 237 Occ=0.000000D+00 E= 2.215604D+00
MO Center= -3.6D-01, -1.6D-01, -1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 8.049083 10 C s 198 -7.159682 8 C s
257 5.139188 10 C px 143 4.737141 5 C dyy
389 -4.673419 15 H s 310 4.503805 12 N s
259 4.109039 10 C pz 130 3.538236 5 C s
287 -3.399255 11 C py 200 3.356644 8 C py
Vector 238 Occ=0.000000D+00 E= 2.243705D+00
MO Center= -9.2D-02, 2.2D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 6.395045 7 H s 143 6.172094 5 C dyy
389 -5.458418 15 H s 171 -5.238365 6 C dxz
281 4.790696 11 C s 151 -4.741336 6 C s
122 4.462840 5 C s 169 -4.283251 6 C dxx
310 -4.107271 12 N s 174 -3.379967 6 C dzz
Vector 239 Occ=0.000000D+00 E= 2.287553D+00
MO Center= -4.0D-01, 1.9D-01, -3.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.867061 7 H s 389 -3.601732 15 H s
314 -3.527434 12 N s 155 3.486632 6 C s
143 3.449399 5 C dyy 171 -3.214636 6 C dxz
126 -3.011221 5 C s 169 -2.634036 6 C dxx
151 -2.445803 6 C s 194 -2.316815 8 C s
Vector 240 Occ=0.000000D+00 E= 2.314225D+00
MO Center= -4.5D-01, -1.6D-01, -2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.913379 2 N s 143 -2.342749 5 C dyy
114 2.209470 4 C dyy 122 -2.183174 5 C s
93 2.155161 4 C s 298 -2.158886 11 C dyy
296 2.069153 11 C dxy 248 2.057694 10 C s
151 2.026932 6 C s 389 1.959802 15 H s
Vector 241 Occ=0.000000D+00 E= 2.382148D+00
MO Center= 1.5D-01, -8.2D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 3.703528 11 C dyy 310 -3.721468 12 N s
195 -3.332808 8 C px 283 3.244288 11 C py
159 3.208085 6 C s 99 3.001722 4 C py
266 -3.006769 10 C dxx 97 -2.962163 4 C s
281 2.879725 11 C s 93 -2.429949 4 C s
Vector 242 Occ=0.000000D+00 E= 2.426254D+00
MO Center= 2.5D-01, -1.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.838215 6 C s 176 6.038785 7 H s
389 -5.384510 15 H s 170 -5.043651 6 C dxy
298 -4.967280 11 C dyy 126 -4.766607 5 C s
171 -4.684520 6 C dxz 209 -4.615079 8 C dxy
39 4.514835 2 N s 143 4.409393 5 C dyy
Vector 243 Occ=0.000000D+00 E= 2.495510D+00
MO Center= -2.9D-01, -1.2D+00, 1.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 5.889411 12 N s 314 -5.708756 12 N s
368 -5.027251 14 O s 339 -4.877567 13 O s
68 -3.761362 3 O s 223 -3.627827 9 O s
39 2.648823 2 N s 194 2.455648 8 C s
252 2.436777 10 C s 312 -2.256796 12 N py
Vector 244 Occ=0.000000D+00 E= 2.509715D+00
MO Center= -5.0D-01, 1.2D+00, -8.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.158107 2 N s 68 -6.472398 3 O s
310 -4.642956 12 N s 10 -4.584813 1 O s
97 -3.782663 4 C s 281 3.738711 11 C s
101 -3.607708 4 C s 159 3.440860 6 C s
70 3.422313 3 O py 339 3.125753 13 O s
Vector 245 Occ=0.000000D+00 E= 2.519873D+00
MO Center= -6.4D-02, 9.6D-01, -3.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.271524 7 H s 39 3.113773 2 N s
126 2.758790 5 C s 143 2.757181 5 C dyy
252 -2.701588 10 C s 389 -2.694996 15 H s
10 -2.598864 1 O s 113 -2.556788 4 C dxz
170 -2.511657 6 C dxy 171 -2.477477 6 C dxz
Vector 246 Occ=0.000000D+00 E= 2.536933D+00
MO Center= 7.0D-01, -9.4D-01, 4.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.302466 6 C s 256 -5.264786 10 C s
368 -5.285478 14 O s 223 4.941937 9 O s
155 -4.550460 6 C s 209 4.160785 8 C dxy
257 -3.609482 10 C px 200 -3.306412 8 C py
170 3.146236 6 C dxy 389 3.039531 15 H s
Vector 247 Occ=0.000000D+00 E= 2.559976D+00
MO Center= 1.5D-01, -1.2D+00, 2.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.214233 13 O s 223 -6.026584 9 O s
10 5.302572 1 O s 281 -5.040327 11 C s
313 -4.793122 12 N pz 97 4.165592 4 C s
195 4.140723 8 C px 155 4.113359 6 C s
368 -4.075069 14 O s 99 -3.786847 4 C py
Vector 248 Occ=0.000000D+00 E= 2.571896D+00
MO Center= -7.1D-01, 9.0D-01, -1.1D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.296102 1 O s 159 6.657378 6 C s
68 -5.955996 3 O s 41 5.756082 2 N py
101 -4.599483 4 C s 42 4.309831 2 N pz
339 -3.874451 13 O s 13 3.559502 1 O pz
99 -3.491386 4 C py 72 -3.258871 3 O s
Vector 249 Occ=0.000000D+00 E= 2.597963D+00
MO Center= 7.0D-01, -1.3D+00, 4.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.477620 9 O s 159 -6.692494 6 C s
256 3.846359 10 C s 368 -3.762578 14 O s
194 -3.529225 8 C s 101 3.447868 4 C s
190 -3.366188 8 C s 200 3.154503 8 C py
252 -3.133353 10 C s 225 2.886171 9 O py
Vector 250 Occ=0.000000D+00 E= 2.681840D+00
MO Center= -1.8D-01, -1.7D+00, 4.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.442932 12 N s 97 3.368695 4 C s
281 -3.202382 11 C s 343 -2.981779 13 O s
372 -2.751685 14 O s 43 -2.650920 2 N s
326 2.451057 12 N dxz 256 -2.411961 10 C s
368 2.293838 14 O s 99 -2.043871 4 C py
Vector 251 Occ=0.000000D+00 E= 2.689437D+00
MO Center= -7.7D-01, 1.9D+00, -1.2D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.828445 2 N s 314 3.544989 12 N s
57 3.431279 2 N dyz 14 -3.120857 1 O s
72 -2.625599 3 O s 68 2.022553 3 O s
343 -1.895408 13 O s 256 -1.871349 10 C s
115 -1.842716 4 C dyz 54 1.824257 2 N dxy
Vector 252 Occ=0.000000D+00 E= 2.747875D+00
MO Center= 5.9D-01, 3.2D-01, 7.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.833318 8 C s 130 -3.839992 5 C s
252 3.226156 10 C s 283 3.187998 11 C py
97 -2.822740 4 C s 39 2.342059 2 N s
310 -2.336609 12 N s 99 1.994276 4 C py
372 1.881916 14 O s 314 -1.713603 12 N s
Vector 253 Occ=0.000000D+00 E= 2.824987D+00
MO Center= 6.9D-01, 6.0D-01, 6.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.089081 2 N s 97 -2.605607 4 C s
223 2.181720 9 O s 159 -2.043541 6 C s
310 -1.906216 12 N s 283 1.829413 11 C py
314 -1.771761 12 N s 389 -1.754615 15 H s
101 1.560225 4 C s 198 1.536197 8 C s
Vector 254 Occ=0.000000D+00 E= 2.862832D+00
MO Center= 7.9D-01, 1.3D+00, 9.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.352344 7 H s 223 -3.947351 9 O s
155 3.773232 6 C s 97 -3.490669 4 C s
389 2.968842 15 H s 195 2.924626 8 C px
283 2.882585 11 C py 99 2.398161 4 C py
196 -2.313277 8 C py 156 -2.289103 6 C px
Vector 255 Occ=0.000000D+00 E= 2.912040D+00
MO Center= 6.7D-01, 4.6D-01, 6.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.221062 5 C s 155 -5.645181 6 C s
128 -3.660329 5 C py 156 2.583133 6 C px
389 2.306362 15 H s 97 -2.199179 4 C s
252 -2.057046 10 C s 198 -1.951791 8 C s
158 1.896098 6 C pz 130 1.862013 5 C s
Vector 256 Occ=0.000000D+00 E= 2.934372D+00
MO Center= -7.6D-02, 1.5D-01, -5.2D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -4.896327 11 C s 155 4.806323 6 C s
126 -3.183713 5 C s 99 -2.385468 4 C py
176 2.340797 7 H s 389 -2.292245 15 H s
143 2.200505 5 C dyy 161 2.101252 6 C py
151 -2.069497 6 C s 223 -2.013702 9 O s
Vector 257 Occ=0.000000D+00 E= 2.947945D+00
MO Center= 4.8D-01, 2.6D-01, 4.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.265100 6 C s 314 3.008405 12 N s
126 -2.697839 5 C s 156 -1.772929 6 C px
223 -1.677004 9 O s 176 1.654561 7 H s
158 -1.623003 6 C pz 159 -1.557150 6 C s
101 1.486022 4 C s 195 1.403935 8 C px
Vector 258 Occ=0.000000D+00 E= 2.976364D+00
MO Center= 6.0D-01, 3.4D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.059039 6 C s 256 4.626104 10 C s
159 -4.424430 6 C s 126 -3.666529 5 C s
200 2.606284 8 C py 252 2.436129 10 C s
287 -2.417305 11 C py 194 -2.402243 8 C s
389 -2.395772 15 H s 161 2.304997 6 C py
Vector 259 Occ=0.000000D+00 E= 3.049293D+00
MO Center= -3.7D-02, 1.6D-01, 1.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.550743 5 C s 314 1.837959 12 N s
155 -1.796510 6 C s 252 -1.628082 10 C s
343 -1.570886 13 O s 122 -1.466966 5 C s
41 1.336945 2 N py 389 1.268260 15 H s
97 -1.254718 4 C s 68 -1.228598 3 O s
Vector 260 Occ=0.000000D+00 E= 3.080351D+00
MO Center= 4.5D-01, 5.0D-01, 4.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.935062 5 C s 155 -4.398154 6 C s
198 3.341194 8 C s 314 3.180620 12 N s
43 3.144448 2 N s 128 -2.513382 5 C py
10 2.339172 1 O s 97 -2.335015 4 C s
310 -2.052148 12 N s 122 -1.991965 5 C s
Vector 261 Occ=0.000000D+00 E= 3.099007D+00
MO Center= 3.9D-01, 5.2D-01, 3.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.475892 10 C s 159 3.423756 6 C s
155 2.808478 6 C s 39 2.231236 2 N s
281 -2.172513 11 C s 101 -2.017636 4 C s
14 -1.772833 1 O s 10 1.669769 1 O s
368 1.564048 14 O s 200 -1.526619 8 C py
Vector 262 Occ=0.000000D+00 E= 3.132941D+00
MO Center= -1.3D-01, 2.1D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.414836 6 C s 101 3.251231 4 C s
43 -2.941113 2 N s 14 2.838202 1 O s
97 -2.783412 4 C s 372 2.416508 14 O s
10 -1.910504 1 O s 155 1.898734 6 C s
267 1.879930 10 C dxy 277 1.708215 11 C s
Vector 263 Occ=0.000000D+00 E= 3.149283D+00
MO Center= 5.7D-01, -1.5D-01, 3.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.094710 9 O s 198 6.287475 8 C s
155 -6.141369 6 C s 126 4.669208 5 C s
372 3.976164 14 O s 130 -3.791030 5 C s
101 2.897400 4 C s 194 2.845611 8 C s
159 -2.779598 6 C s 195 -2.782164 8 C px
Vector 264 Occ=0.000000D+00 E= 3.163054D+00
MO Center= 5.1D-01, -9.0D-01, 6.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.677838 12 N s 343 -6.193713 13 O s
339 5.797122 13 O s 223 4.757749 9 O s
198 3.945549 8 C s 126 3.429074 5 C s
256 -2.814692 10 C s 281 2.808877 11 C s
101 2.496600 4 C s 155 -2.467709 6 C s
Vector 265 Occ=0.000000D+00 E= 3.180176D+00
MO Center= -7.2D-02, 4.5D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.817638 6 C s 314 -3.663257 12 N s
126 -3.115213 5 C s 194 -2.692706 8 C s
283 -2.614863 11 C py 368 -2.307895 14 O s
72 2.276475 3 O s 372 2.205016 14 O s
128 1.827902 5 C py 99 -1.810269 4 C py
Vector 266 Occ=0.000000D+00 E= 3.209210D+00
MO Center= -2.1D-01, 1.2D-01, -3.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.090046 2 N s 72 -7.465785 3 O s
101 -6.682144 4 C s 314 -5.484247 12 N s
103 -5.352449 4 C py 368 -5.232832 14 O s
68 5.150144 3 O s 372 4.987478 14 O s
10 4.795457 1 O s 223 4.673319 9 O s
Vector 267 Occ=0.000000D+00 E= 3.232622D+00
MO Center= -4.5D-01, 9.3D-01, -9.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.279741 1 O s 10 -8.783110 1 O s
43 -6.771012 2 N s 72 -5.806310 3 O s
45 5.535802 2 N py 198 -4.806766 8 C s
46 4.102274 2 N pz 314 -3.685736 12 N s
343 3.328402 13 O s 285 2.878949 11 C s
Vector 268 Occ=0.000000D+00 E= 3.238288D+00
MO Center= 2.0D-01, 1.3D+00, -4.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.062445 3 O s 101 6.455229 4 C s
159 -6.409543 6 C s 68 -6.016970 3 O s
103 5.023763 4 C py 45 -4.655562 2 N py
43 -4.312310 2 N s 194 4.124204 8 C s
155 -3.775883 6 C s 131 3.514781 5 C px
Vector 269 Occ=0.000000D+00 E= 3.252782D+00
MO Center= -1.2D-01, -7.3D-01, 2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.920030 14 O s 343 -8.946819 13 O s
368 -7.045460 14 O s 339 5.947079 13 O s
317 5.782011 12 N pz 14 5.064845 1 O s
315 5.020357 12 N px 10 -4.579175 1 O s
159 3.921446 6 C s 198 3.443650 8 C s
Vector 270 Occ=0.000000D+00 E= 3.261355D+00
MO Center= 1.7D-01, -1.3D-01, 1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.925397 14 O s 72 6.800510 3 O s
343 -6.211740 13 O s 223 -5.956536 9 O s
368 -5.871746 14 O s 14 -5.622844 1 O s
68 -5.612479 3 O s 10 4.903224 1 O s
339 4.805047 13 O s 45 -4.020155 2 N py
Vector 271 Occ=0.000000D+00 E= 3.262840D+00
MO Center= -5.9D-02, -3.0D-01, 2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.279353 12 N s 43 8.988968 2 N s
72 -8.055405 3 O s 343 -7.794322 13 O s
159 7.097018 6 C s 101 -6.369679 4 C s
339 6.181383 13 O s 68 5.463079 3 O s
368 3.935266 14 O s 256 -3.600440 10 C s
Vector 272 Occ=0.000000D+00 E= 3.292127D+00
MO Center= 6.3D-01, 6.2D-01, 5.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.162147 9 O s 252 -5.759202 10 C s
198 4.859337 8 C s 72 3.735368 3 O s
97 3.253043 4 C s 68 -2.895528 3 O s
195 -2.699994 8 C px 43 -2.680345 2 N s
101 2.658549 4 C s 130 -2.473073 5 C s
Vector 273 Occ=0.000000D+00 E= 3.302629D+00
MO Center= -3.8D-03, -4.4D-03, 1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.264828 13 O s 72 -6.020796 3 O s
314 -5.293891 12 N s 198 -4.866541 8 C s
68 4.300506 3 O s 256 4.202819 10 C s
259 4.088863 10 C pz 372 -4.037479 14 O s
315 -3.882313 12 N px 317 -3.883854 12 N pz
Vector 274 Occ=0.000000D+00 E= 3.336095D+00
MO Center= 3.4D-01, 3.9D-01, 3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.754138 9 O s 252 -4.226531 10 C s
126 3.403207 5 C s 159 -3.357006 6 C s
195 -2.988421 8 C px 10 -2.713146 1 O s
43 -2.305640 2 N s 372 -2.257926 14 O s
368 2.227691 14 O s 155 -1.911847 6 C s
Vector 275 Occ=0.000000D+00 E= 3.345213D+00
MO Center= 3.4D-01, 7.1D-01, 4.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.073653 10 C s 194 -3.684071 8 C s
198 2.312970 8 C s 372 2.184576 14 O s
130 -2.159635 5 C s 314 -1.970256 12 N s
126 -1.936267 5 C s 281 1.852171 11 C s
368 -1.850951 14 O s 248 -1.718690 10 C s
Vector 276 Occ=0.000000D+00 E= 3.364523D+00
MO Center= 3.5D-01, 2.6D-01, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.365386 4 C s 43 -2.948872 2 N s
159 2.520481 6 C s 14 2.365443 1 O s
126 -2.333263 5 C s 314 2.164924 12 N s
176 1.908576 7 H s 93 -1.887226 4 C s
194 -1.715419 8 C s 45 1.558884 2 N py
Vector 277 Occ=0.000000D+00 E= 3.381870D+00
MO Center= 4.6D-01, 8.7D-01, 4.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.053665 6 C s 194 -6.208053 8 C s
281 -4.261733 11 C s 97 4.176979 4 C s
128 4.083303 5 C py 126 -3.417060 5 C s
198 3.432269 8 C s 256 -2.948157 10 C s
99 -2.867912 4 C py 157 -2.823684 6 C py
Vector 278 Occ=0.000000D+00 E= 3.407115D+00
MO Center= 5.4D-01, 6.2D-01, 6.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.892638 5 C s 159 -6.193971 6 C s
256 4.972707 10 C s 343 4.493288 13 O s
339 -3.380799 13 O s 259 3.064701 10 C pz
314 -3.021355 12 N s 257 2.914729 10 C px
200 2.799888 8 C py 194 2.769914 8 C s
Vector 279 Occ=0.000000D+00 E= 3.453143D+00
MO Center= 9.8D-01, 3.7D-01, 8.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.997558 6 C s 126 5.698573 5 C s
194 4.628293 8 C s 97 -3.525840 4 C s
252 -3.423473 10 C s 281 2.458100 11 C s
156 2.378460 6 C px 128 -2.330437 5 C py
158 2.164419 6 C pz 310 2.093639 12 N s
Vector 280 Occ=0.000000D+00 E= 3.468794D+00
MO Center= 8.2D-01, -5.2D-02, 6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.913139 6 C s 339 -2.758718 13 O s
97 2.658373 4 C s 101 -2.261668 4 C s
157 -1.890048 6 C py 343 1.859485 13 O s
212 -1.721711 8 C dyz 252 -1.641015 10 C s
368 1.604771 14 O s 131 -1.594674 5 C px
Vector 281 Occ=0.000000D+00 E= 3.487986D+00
MO Center= 2.9D-01, 1.4D-01, 3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.889209 6 C s 97 2.795565 4 C s
252 -2.429663 10 C s 39 -2.017691 2 N s
68 1.997458 3 O s 126 -1.790031 5 C s
122 1.676711 5 C s 194 -1.639949 8 C s
281 1.581888 11 C s 266 -1.420005 10 C dxx
Vector 282 Occ=0.000000D+00 E= 3.517122D+00
MO Center= 4.9D-01, 1.2D-01, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.861881 11 C s 310 -3.331262 12 N s
194 -2.993786 8 C s 101 -2.960709 4 C s
159 2.974013 6 C s 254 -2.659997 10 C py
339 2.565466 13 O s 209 -2.348694 8 C dxy
223 -2.236727 9 O s 190 1.916794 8 C s
Vector 283 Occ=0.000000D+00 E= 3.525283D+00
MO Center= 6.3D-01, 4.8D-01, 5.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -5.212400 10 C s 159 5.102467 6 C s
101 -4.112048 4 C s 97 2.902966 4 C s
39 -2.714572 2 N s 195 -2.025845 8 C px
314 1.950601 12 N s 170 -1.914029 6 C dxy
194 -1.891686 8 C s 209 -1.777736 8 C dxy
Vector 284 Occ=0.000000D+00 E= 3.545899D+00
MO Center= 8.4D-02, 9.9D-01, 2.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.105745 5 C s 252 -3.693774 10 C s
100 -3.470816 4 C pz 281 3.466077 11 C s
98 -2.998915 4 C px 97 -2.756913 4 C s
389 -2.053741 15 H s 129 -2.014006 5 C pz
282 1.955124 11 C px 283 -1.777351 11 C py
Vector 285 Occ=0.000000D+00 E= 3.559926D+00
MO Center= 7.2D-01, 1.3D-01, 5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.174895 11 C s 97 -4.206062 4 C s
194 3.643616 8 C s 195 -3.199141 8 C px
252 -3.184008 10 C s 253 -3.101441 10 C px
256 -2.762791 10 C s 283 2.510175 11 C py
254 -2.345694 10 C py 198 2.324057 8 C s
Vector 286 Occ=0.000000D+00 E= 3.576381D+00
MO Center= 3.4D-01, 2.9D-01, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.596754 4 C s 126 -6.049777 5 C s
281 -4.476670 11 C s 155 4.376047 6 C s
128 3.550130 5 C py 194 -3.481394 8 C s
159 2.862994 6 C s 156 -2.595414 6 C px
99 -2.362944 4 C py 257 -2.363481 10 C px
Vector 287 Occ=0.000000D+00 E= 3.603457D+00
MO Center= 2.1D-01, 1.1D-01, 1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.040451 11 C s 97 -5.247163 4 C s
194 4.692213 8 C s 252 -3.208872 10 C s
99 3.042390 4 C py 283 2.808168 11 C py
155 -2.687113 6 C s 198 -2.399614 8 C s
159 -2.089339 6 C s 257 2.098293 10 C px
Vector 288 Occ=0.000000D+00 E= 3.633322D+00
MO Center= -5.5D-02, 5.5D-01, -1.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.992141 8 C s 252 -3.645129 10 C s
155 -2.878905 6 C s 314 2.714321 12 N s
253 -2.137440 10 C px 159 1.582123 6 C s
343 -1.572863 13 O s 99 1.454838 4 C py
256 -1.450982 10 C s 128 -1.387543 5 C py
Vector 289 Occ=0.000000D+00 E= 3.642150D+00
MO Center= 5.1D-01, 7.8D-01, 6.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.869855 6 C s 161 -2.707219 6 C py
198 -2.430635 8 C s 281 2.408797 11 C s
159 2.260198 6 C s 126 -2.073599 5 C s
130 2.080531 5 C s 128 2.019517 5 C py
158 -1.812278 6 C pz 200 -1.780764 8 C py
Vector 290 Occ=0.000000D+00 E= 3.663594D+00
MO Center= 2.0D-01, 1.8D-02, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.961379 4 C s 281 -4.739832 11 C s
198 -3.061872 8 C s 99 -2.849306 4 C py
159 -2.302944 6 C s 196 2.251797 8 C py
130 2.210845 5 C s 194 2.095942 8 C s
157 2.039269 6 C py 283 -1.906485 11 C py
Vector 291 Occ=0.000000D+00 E= 3.678002D+00
MO Center= 1.2D-01, 2.6D-01, 2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.469613 10 C s 194 -5.915051 8 C s
281 -5.843590 11 C s 97 4.606535 4 C s
126 -3.316288 5 C s 155 3.199243 6 C s
254 2.441399 10 C py 172 -2.340126 6 C dyy
122 2.240839 5 C s 389 -2.170266 15 H s
Vector 292 Occ=0.000000D+00 E= 3.695457D+00
MO Center= 2.6D-01, 4.4D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.881491 11 C s 176 -2.725095 7 H s
254 -2.678975 10 C py 314 -2.264586 12 N s
253 2.247118 10 C px 151 2.222484 6 C s
310 -2.174649 12 N s 122 -2.121222 5 C s
389 2.022985 15 H s 169 1.925131 6 C dxx
Vector 293 Occ=0.000000D+00 E= 3.730849D+00
MO Center= 4.3D-01, 3.2D-01, 4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.860358 4 C s 281 -4.591213 11 C s
252 4.043295 10 C s 159 -3.512600 6 C s
283 -3.465463 11 C py 126 -3.293592 5 C s
256 2.901321 10 C s 155 2.802421 6 C s
267 2.629362 10 C dxy 99 -2.585572 4 C py
Vector 294 Occ=0.000000D+00 E= 3.795057D+00
MO Center= -1.2D-01, 4.8D-01, -4.1D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 4.016419 15 H s 256 3.851619 10 C s
159 -3.658471 6 C s 143 -3.358695 5 C dyy
161 3.200866 6 C py 200 3.151417 8 C py
257 3.107434 10 C px 115 -2.470827 4 C dyz
283 -2.445102 11 C py 126 2.144650 5 C s
Vector 295 Occ=0.000000D+00 E= 3.807622D+00
MO Center= 4.6D-01, 6.5D-02, 4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.670517 4 C s 194 -4.369620 8 C s
283 -4.099197 11 C py 99 -3.429747 4 C py
155 3.180140 6 C s 267 2.827265 10 C dxy
156 -2.449486 6 C px 253 2.415927 10 C px
281 -2.351489 11 C s 211 2.283248 8 C dyy
Vector 296 Occ=0.000000D+00 E= 3.819104D+00
MO Center= -7.5D-02, 5.1D-01, 1.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.516830 11 C s 155 3.077481 6 C s
176 3.016249 7 H s 198 2.949341 8 C s
151 -2.885924 6 C s 252 -2.748611 10 C s
126 -2.565877 5 C s 99 2.278990 4 C py
130 -2.245727 5 C s 97 -2.219678 4 C s
Vector 297 Occ=0.000000D+00 E= 3.860387D+00
MO Center= 2.3D-01, 6.5D-01, 2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.117257 6 C s 114 -2.603329 4 C dyy
283 2.566094 11 C py 159 -2.518521 6 C s
101 2.404699 4 C s 277 2.084935 11 C s
95 2.059304 4 C py 209 2.064842 8 C dxy
298 2.036769 11 C dyy 72 1.894104 3 O s
Vector 298 Occ=0.000000D+00 E= 3.913211D+00
MO Center= -9.6D-02, 4.4D-01, -5.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.777137 10 C s 281 -8.450569 11 C s
97 7.099176 4 C s 194 -6.745148 8 C s
126 -6.089027 5 C s 155 5.911057 6 C s
159 4.052970 6 C s 254 3.550499 10 C py
101 -3.119824 4 C s 128 2.802553 5 C py
Vector 299 Occ=0.000000D+00 E= 3.923704D+00
MO Center= 3.3D-01, -2.5D-01, 5.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.121893 10 C s 281 -4.165553 11 C s
126 -3.977934 5 C s 194 -3.420700 8 C s
97 3.300536 4 C s 254 2.347629 10 C py
314 2.089749 12 N s 389 -2.095281 15 H s
143 2.033724 5 C dyy 198 1.914159 8 C s
Vector 300 Occ=0.000000D+00 E= 3.952707D+00
MO Center= 1.0D+00, 1.5D+00, 1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.378983 8 C s 130 -2.782966 5 C s
101 2.161020 4 C s 126 2.016203 5 C s
159 -1.680967 6 C s 100 -1.567834 4 C pz
43 -1.506389 2 N s 257 -1.190101 10 C px
283 -1.126998 11 C py 102 1.089641 4 C px
Vector 301 Occ=0.000000D+00 E= 3.966091D+00
MO Center= 7.4D-01, 4.9D-01, 7.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 -4.753589 6 C dxy 155 4.719968 6 C s
176 4.736844 7 H s 281 -4.077650 11 C s
171 -3.618438 6 C dxz 254 2.645887 10 C py
126 -2.531732 5 C s 161 -2.391405 6 C py
209 -2.396391 8 C dxy 173 -2.258037 6 C dyz
Vector 302 Occ=0.000000D+00 E= 3.982106D+00
MO Center= 2.3D-01, 7.2D-01, 3.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.804849 5 C s 97 -6.857126 4 C s
155 -5.983390 6 C s 281 5.760896 11 C s
122 -5.112935 5 C s 143 -4.692224 5 C dyy
389 4.574984 15 H s 151 3.543270 6 C s
176 -3.520380 7 H s 252 -3.216942 10 C s
Vector 303 Occ=0.000000D+00 E= 4.005995D+00
MO Center= 9.0D-01, 1.8D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.662448 6 C s 155 3.537469 6 C s
126 -2.962851 5 C s 194 -2.783186 8 C s
281 -2.310381 11 C s 101 -2.126068 4 C s
252 2.063461 10 C s 97 1.866614 4 C s
170 1.698857 6 C dxy 209 1.673543 8 C dxy
Vector 304 Occ=0.000000D+00 E= 4.077216D+00
MO Center= 4.7D-01, 1.7D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.119897 4 C s 298 -3.999257 11 C dyy
97 -3.843969 4 C s 277 -3.467660 11 C s
151 3.114056 6 C s 281 3.096125 11 C s
114 2.812149 4 C dyy 172 2.638005 6 C dyy
198 2.598467 8 C s 176 -2.555318 7 H s
Vector 305 Occ=0.000000D+00 E= 4.128734D+00
MO Center= 8.4D-01, 4.2D-01, 7.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.977888 15 H s 252 -2.783938 10 C s
143 -2.609562 5 C dyy 209 2.426674 8 C dxy
171 2.382727 6 C dxz 176 -2.236040 7 H s
170 2.222818 6 C dxy 159 2.121718 6 C s
97 1.986078 4 C s 223 -1.857909 9 O s
Vector 306 Occ=0.000000D+00 E= 4.154476D+00
MO Center= 6.6D-01, 1.1D+00, 7.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.540143 4 C s 126 -3.439371 5 C s
256 3.208117 10 C s 252 -2.705267 10 C s
194 2.409014 8 C s 200 2.299786 8 C py
257 2.281333 10 C px 161 2.246898 6 C py
281 -2.070745 11 C s 93 -1.865915 4 C s
Vector 307 Occ=0.000000D+00 E= 4.216814D+00
MO Center= 1.0D+00, 1.6D+00, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.713188 6 C s 159 -5.813555 6 C s
126 -4.588008 5 C s 127 -4.570054 5 C px
157 4.540868 6 C py 198 -4.043201 8 C s
156 -3.697152 6 C px 99 -3.607631 4 C py
101 3.553978 4 C s 129 -3.277287 5 C pz
Vector 308 Occ=0.000000D+00 E= 4.253466D+00
MO Center= 1.0D+00, 5.7D-01, 9.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.288204 7 H s 159 3.853301 6 C s
171 -3.346426 6 C dxz 252 2.925661 10 C s
101 -2.842379 4 C s 155 -2.746902 6 C s
389 -2.686615 15 H s 281 -2.483485 11 C s
194 2.412055 8 C s 143 2.334673 5 C dyy
Vector 309 Occ=0.000000D+00 E= 4.308959D+00
MO Center= 1.3D-01, 5.5D-01, 2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 4.065581 11 C dyy 115 -3.400398 4 C dyz
209 3.016615 8 C dxy 170 2.869078 6 C dxy
281 2.874580 11 C s 151 -2.696991 6 C s
172 -2.643995 6 C dyy 198 2.610501 8 C s
277 2.615281 11 C s 266 -2.569649 10 C dxx
Vector 310 Occ=0.000000D+00 E= 4.400868D+00
MO Center= -5.5D-01, -9.9D-01, -7.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.253885 11 C py 99 2.836562 4 C py
198 -2.459825 8 C s 97 -2.180503 4 C s
253 -1.825310 10 C px 281 1.741975 11 C s
101 -1.607958 4 C s 343 1.585485 13 O s
130 1.496450 5 C s 317 -1.492572 12 N pz
Vector 311 Occ=0.000000D+00 E= 4.437343D+00
MO Center= -7.8D-01, 7.1D-01, -8.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.776132 6 C s 101 -6.721284 4 C s
103 -3.426306 4 C py 131 -3.236994 5 C px
72 -2.715835 3 O s 104 -2.660063 4 C pz
45 2.484454 2 N py 133 -2.248241 5 C pz
130 -2.100279 5 C s 160 -1.990897 6 C px
Vector 312 Occ=0.000000D+00 E= 4.524349D+00
MO Center= -2.5D-02, 4.9D-01, 9.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.656469 11 C s 126 3.423135 5 C s
97 2.500001 4 C s 277 1.593603 11 C s
93 -1.278284 4 C s 223 1.218151 9 O s
249 1.159065 10 C px 132 1.141800 5 C py
176 -1.110599 7 H s 122 -1.011007 5 C s
Vector 313 Occ=0.000000D+00 E= 4.609261D+00
MO Center= -2.0D-01, -9.4D-01, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.883142 4 C s 198 2.666175 8 C s
389 -2.611598 15 H s 143 2.231406 5 C dyy
159 -1.964827 6 C s 97 1.952376 4 C s
176 1.960198 7 H s 103 1.806846 4 C py
252 -1.772544 10 C s 133 1.616337 5 C pz
Vector 314 Occ=0.000000D+00 E= 4.691430D+00
MO Center= -6.4D-01, 1.5D+00, -8.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.293198 2 N s 126 -2.012488 5 C s
252 1.855648 10 C s 101 1.813033 4 C s
122 1.674562 5 C s 114 -1.636681 4 C dyy
248 -1.604262 10 C s 93 -1.555673 4 C s
159 -1.389683 6 C s 298 1.374315 11 C dyy
Vector 315 Occ=0.000000D+00 E= 4.748846D+00
MO Center= 1.2D-01, -2.9D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.603463 15 H s 176 -3.136992 7 H s
143 -2.921028 5 C dyy 97 -2.524469 4 C s
171 2.306977 6 C dxz 310 -2.080276 12 N s
93 1.997185 4 C s 144 -1.678093 5 C dyz
159 -1.662197 6 C s 101 1.632918 4 C s
Vector 316 Occ=0.000000D+00 E= 4.805039D+00
MO Center= -5.1D-01, 1.3D+00, -6.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.106284 5 C s 159 2.098530 6 C s
256 -1.556184 10 C s 298 -1.209830 11 C dyy
48 1.067233 2 N dxy 257 -1.067773 10 C px
54 -1.010797 2 N dxy 283 -0.990048 11 C py
99 -0.948640 4 C py 132 0.953168 5 C py
Vector 317 Occ=0.000000D+00 E= 4.828731D+00
MO Center= 8.9D-01, 5.9D-01, 1.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.294570 6 C s 194 1.659962 8 C s
389 1.432984 15 H s 177 -1.343570 7 H s
160 1.301960 6 C px 130 1.270024 5 C s
126 1.248310 5 C s 200 -1.205949 8 C py
201 -1.190231 8 C pz 176 -1.180147 7 H s
Vector 318 Occ=0.000000D+00 E= 4.853721D+00
MO Center= -2.6D-01, -5.5D-01, 8.3D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.535404 10 C s 256 2.393641 10 C s
281 -2.094582 11 C s 200 1.692537 8 C py
257 1.649232 10 C px 159 -1.555146 6 C s
283 1.343945 11 C py 310 -1.298257 12 N s
161 1.221302 6 C py 143 -1.144064 5 C dyy
Vector 319 Occ=0.000000D+00 E= 4.863973D+00
MO Center= -7.5D-01, 1.1D+00, -9.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.984857 10 C s 281 -2.409267 11 C s
126 -2.084659 5 C s 310 -1.523980 12 N s
155 1.494017 6 C s 39 1.292587 2 N s
97 1.090614 4 C s 389 -1.083522 15 H s
128 1.054535 5 C py 122 0.991660 5 C s
Vector 320 Occ=0.000000D+00 E= 4.897512D+00
MO Center= -4.2D-01, -1.6D+00, 1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.013077 11 C s 97 -3.275649 4 C s
252 -2.969422 10 C s 155 -2.522707 6 C s
126 1.713361 5 C s 254 -1.537839 10 C py
223 1.407154 9 O s 198 1.268403 8 C s
196 1.210191 8 C py 209 1.179523 8 C dxy
Vector 321 Occ=0.000000D+00 E= 4.994790D+00
MO Center= -4.7D-01, 5.9D-01, -4.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.270840 3 O s 310 2.279895 12 N s
45 -1.721665 2 N py 14 -1.644810 1 O s
95 1.357867 4 C py 281 -1.344041 11 C s
298 1.346914 11 C dyy 277 1.109219 11 C s
268 -1.096976 10 C dxz 97 1.074227 4 C s
Vector 322 Occ=0.000000D+00 E= 5.001046D+00
MO Center= -2.0D-01, -1.7D+00, 4.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.032473 13 O s 372 -2.173474 14 O s
317 -1.973656 12 N pz 315 -1.912182 12 N px
314 -1.443120 12 N s 256 1.421265 10 C s
310 -1.404594 12 N s 259 1.336759 10 C pz
97 1.283858 4 C s 328 -1.193350 12 N dyz
Vector 323 Occ=0.000000D+00 E= 5.021677D+00
MO Center= -5.4D-01, 1.4D+00, -8.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.398486 8 C s 343 -1.529310 13 O s
130 -1.515172 5 C s 14 -1.497157 1 O s
97 -1.395400 4 C s 317 1.139821 12 N pz
372 1.073843 14 O s 257 -0.982328 10 C px
159 0.956853 6 C s 161 0.944119 6 C py
Vector 324 Occ=0.000000D+00 E= 5.042936D+00
MO Center= -1.0D+00, 2.0D+00, -1.7D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 1.512287 10 C s 281 -1.239270 11 C s
155 1.189655 6 C s 198 -1.147511 8 C s
7 -1.043866 1 O px 44 0.999031 2 N px
126 -0.940375 5 C s 130 0.925899 5 C s
65 -0.879336 3 O px 161 -0.844899 6 C py
Vector 325 Occ=0.000000D+00 E= 5.045351D+00
MO Center= -4.7D-01, -8.3D-01, -9.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -5.089964 10 C s 198 4.705407 8 C s
257 -4.084095 10 C px 259 -3.504957 10 C pz
372 2.931631 14 O s 159 2.862318 6 C s
315 2.852888 12 N px 72 2.616458 3 O s
45 -2.549061 2 N py 14 -2.483036 1 O s
Vector 326 Occ=0.000000D+00 E= 5.056085D+00
MO Center= -6.7D-01, -6.4D-01, -3.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.172412 6 C s 198 -2.087017 8 C s
200 -1.978547 8 C py 281 -1.649213 11 C s
314 1.627472 12 N s 130 1.443027 5 C s
160 1.237610 6 C px 258 1.243245 10 C py
43 -1.183496 2 N s 14 1.173723 1 O s
Vector 327 Occ=0.000000D+00 E= 5.058343D+00
MO Center= -6.3D-01, -1.9D+00, -1.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.578300 6 C s 256 -2.336711 10 C s
257 -2.056048 10 C px 97 1.650112 4 C s
14 1.571558 1 O s 200 -1.523482 8 C py
281 -1.517824 11 C s 287 1.395284 11 C py
283 -1.345841 11 C py 45 1.331014 2 N py
Vector 328 Occ=0.000000D+00 E= 5.073787D+00
MO Center= -1.5D-01, -6.7D-01, 1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.442469 8 C s 130 -2.302441 5 C s
314 -2.163163 12 N s 43 -1.998717 2 N s
281 -1.946494 11 C s 101 1.760574 4 C s
159 -1.666504 6 C s 97 1.619325 4 C s
194 -1.387694 8 C s 72 1.255964 3 O s
Vector 329 Occ=0.000000D+00 E= 5.089092D+00
MO Center= -4.9D-01, 1.1D+00, -8.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.216034 8 C s 101 3.303675 4 C s
130 -3.199106 5 C s 256 -3.168951 10 C s
257 -2.309816 10 C px 43 2.120203 2 N s
259 -2.118034 10 C pz 57 1.972638 2 N dyz
115 -1.846689 4 C dyz 102 1.743681 4 C px
Vector 330 Occ=0.000000D+00 E= 5.116007D+00
MO Center= 1.3D+00, -8.7D-01, 7.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.542080 6 C s 201 -1.926449 8 C pz
257 -1.703181 10 C px 200 -1.501481 8 C py
256 -1.472232 10 C s 161 -1.440138 6 C py
314 -1.427098 12 N s 198 -1.274439 8 C s
122 -1.170972 5 C s 222 1.172303 9 O pz
Vector 331 Occ=0.000000D+00 E= 5.151075D+00
MO Center= 8.5D-01, 1.3D+00, 9.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.535956 5 C dyy 151 -2.124832 6 C s
169 -1.961228 6 C dxx 171 -1.909829 6 C dxz
122 1.791477 5 C s 314 -1.761612 12 N s
256 1.635803 10 C s 152 1.598483 6 C px
259 1.560694 10 C pz 123 1.455544 5 C px
Vector 332 Occ=0.000000D+00 E= 5.197186D+00
MO Center= -2.8D-01, -1.4D+00, 1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.231259 12 N s 314 -5.763694 12 N s
281 -3.879924 11 C s 155 3.448925 6 C s
126 -3.209293 5 C s 39 2.995329 2 N s
43 -2.749935 2 N s 194 -2.760844 8 C s
343 2.457433 13 O s 248 -2.284206 10 C s
Vector 333 Occ=0.000000D+00 E= 5.238053D+00
MO Center= -5.0D-01, 1.3D+00, -7.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.448945 2 N s 281 -3.376289 11 C s
43 -3.343366 2 N s 93 -3.290105 4 C s
126 -3.263009 5 C s 114 -2.714735 4 C dyy
252 2.532307 10 C s 100 2.343759 4 C pz
159 2.316702 6 C s 279 2.168689 11 C py
Vector 334 Occ=0.000000D+00 E= 5.356691D+00
MO Center= 5.2D-01, -1.5D+00, 5.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 3.617468 10 C s 200 3.149646 8 C py
159 -2.841374 6 C s 161 2.774866 6 C py
257 2.777438 10 C px 155 2.503756 6 C s
201 1.877470 8 C pz 126 -1.738544 5 C s
196 -1.733552 8 C py 157 -1.691052 6 C py
Vector 335 Occ=0.000000D+00 E= 5.431118D+00
MO Center= -2.7D-01, -1.8D+00, 3.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 2.417827 12 N dxz 198 1.804704 8 C s
312 -1.614307 12 N py 155 -1.509775 6 C s
327 -1.362106 12 N dyy 57 -1.347229 2 N dyz
268 -1.268230 10 C dxz 101 1.260076 4 C s
254 -1.183605 10 C py 194 1.130953 8 C s
Vector 336 Occ=0.000000D+00 E= 5.464732D+00
MO Center= -1.2D-01, 2.0D-01, -3.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.511723 2 N dyz 155 -2.239277 6 C s
126 2.153367 5 C s 267 1.978082 10 C dxy
196 1.966384 8 C py 328 1.646215 12 N dyz
277 1.609376 11 C s 100 -1.532207 4 C pz
270 1.508831 10 C dyz 115 -1.408808 4 C dyz
Vector 337 Occ=0.000000D+00 E= 5.471855D+00
MO Center= -1.5D-01, 1.0D-01, -2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.851727 11 C py 57 2.343007 2 N dyz
97 -2.354665 4 C s 253 -2.313891 10 C px
281 2.034112 11 C s 99 2.008622 4 C py
161 1.860913 6 C py 267 -1.837642 10 C dxy
114 -1.732127 4 C dyy 279 1.692238 11 C py
Vector 338 Occ=0.000000D+00 E= 5.478500D+00
MO Center= -9.0D-01, 1.5D+00, -1.3D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.644904 4 C dyz 56 -1.986894 2 N dyy
58 1.868793 2 N dzz 281 -1.630675 11 C s
113 1.393524 4 C dxz 55 1.271092 2 N dxz
116 1.227529 4 C dzz 42 1.188661 2 N pz
8 -1.182347 1 O py 122 -1.177388 5 C s
Vector 339 Occ=0.000000D+00 E= 6.340853D+00
MO Center= -5.8D-01, -1.8D+00, 1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 2.304007 10 C s 310 2.242653 12 N s
198 -2.020455 8 C s 314 -1.898132 12 N s
306 -1.826523 12 N s 326 -1.496788 12 N dxz
329 -1.393178 12 N dzz 324 -1.366256 12 N dxx
257 1.323360 10 C px 259 1.193620 10 C pz
Vector 340 Occ=0.000000D+00 E= 6.348249D+00
MO Center= 8.8D-01, -2.1D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 2.299726 8 C s 176 2.102737 7 H s
209 -2.024118 8 C dxy 171 -1.835870 6 C dxz
208 1.770479 8 C dxx 39 -1.601153 2 N s
191 1.527336 8 C px 220 1.515986 9 O px
169 -1.430000 6 C dxx 122 1.409358 5 C s
Vector 341 Occ=0.000000D+00 E= 6.381229D+00
MO Center= 3.3D-01, 7.8D-01, -3.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.351552 8 C dxy 171 1.611286 6 C dxz
191 -1.599258 8 C px 176 -1.567619 7 H s
115 -1.487207 4 C dyz 66 1.422034 3 O py
56 1.404626 2 N dyy 298 1.365235 11 C dyy
314 1.335466 12 N s 39 -1.312924 2 N s
Vector 342 Occ=0.000000D+00 E= 6.437828D+00
MO Center= -1.1D+00, 2.2D+00, -1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.959919 2 N py 99 -1.647352 4 C py
14 1.625483 1 O s 38 1.516734 2 N pz
41 1.512965 2 N py 9 1.365268 1 O pz
72 -1.332286 3 O s 68 -1.294215 3 O s
10 1.284626 1 O s 66 1.271424 3 O py
Vector 343 Occ=0.000000D+00 E= 6.440282D+00
MO Center= -3.8D-01, -2.7D+00, 6.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 2.036085 12 N pz 343 -1.776467 13 O s
307 1.666194 12 N px 313 1.488206 12 N pz
328 -1.470635 12 N dyz 372 1.441247 14 O s
338 1.394229 13 O pz 368 1.313323 14 O s
325 -1.286016 12 N dxy 339 -1.241870 13 O s
Vector 344 Occ=0.000000D+00 E= 6.726970D+00
MO Center= -1.1D+00, 2.3D+00, -1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.440970 11 C s 19 -1.284743 1 O dxy
78 -0.841827 3 O dxz 159 0.805318 6 C s
252 -0.707316 10 C s 126 -0.667337 5 C s
99 0.659949 4 C py 25 0.623861 1 O dxy
101 -0.575534 4 C s 22 0.549103 1 O dyz
Vector 345 Occ=0.000000D+00 E= 6.740610D+00
MO Center= -3.6D-01, -2.8D+00, 7.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.126461 4 C s 155 1.068927 6 C s
283 -1.060135 11 C py 194 -1.040032 8 C s
256 0.812638 10 C s 351 -0.791283 13 O dyz
347 0.700878 13 O dxx 252 -0.688299 10 C s
377 -0.682498 14 O dxy 198 -0.675310 8 C s
Vector 346 Occ=0.000000D+00 E= 6.755393D+00
MO Center= -9.9D-01, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.988169 3 O dxz 19 0.901750 1 O dxy
39 -0.737701 2 N s 198 0.720568 8 C s
281 0.701661 11 C s 99 0.680988 4 C py
130 -0.631602 5 C s 20 -0.620862 1 O dxz
84 0.513579 3 O dxz 101 -0.510628 4 C s
Vector 347 Occ=0.000000D+00 E= 6.778776D+00
MO Center= -4.3D-01, -2.6D+00, 4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.931515 4 C s 281 -1.463118 11 C s
283 -1.315584 11 C py 103 1.054948 4 C py
101 0.957067 4 C s 99 -0.870641 4 C py
253 0.822990 10 C px 377 -0.791804 14 O dxy
198 0.655900 8 C s 200 -0.634552 8 C py
Vector 348 Occ=0.000000D+00 E= 6.799733D+00
MO Center= 2.0D+00, -1.3D+00, 9.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.071329 9 O dyz 232 -0.865726 9 O dxy
343 -0.750969 13 O s 236 0.683043 9 O dzz
281 0.661411 11 C s 283 0.652551 11 C py
252 -0.641052 10 C s 99 0.597266 4 C py
241 -0.587431 9 O dyz 97 -0.579978 4 C s
Vector 349 Occ=0.000000D+00 E= 6.819921D+00
MO Center= -9.1D-01, 1.9D+00, -1.4D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.649647 2 N s 101 -1.127764 4 C s
159 1.045023 6 C s 281 -0.986186 11 C s
99 -0.960348 4 C py 78 -0.944623 3 O dxz
314 -0.808682 12 N s 103 -0.773077 4 C py
72 -0.693502 3 O s 132 0.660011 5 C py
Vector 350 Occ=0.000000D+00 E= 6.828911D+00
MO Center= -6.0D-01, -1.6D+00, 1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.035464 12 N s 194 -1.222250 8 C s
159 1.210709 6 C s 256 -1.196270 10 C s
380 0.982709 14 O dyz 281 -0.925508 11 C s
348 -0.886481 13 O dxy 101 -0.839623 4 C s
343 -0.825685 13 O s 254 0.807659 10 C py
Vector 351 Occ=0.000000D+00 E= 6.836731D+00
MO Center= -7.9D-01, -1.5D+00, -1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.249086 12 N pz 99 -0.989039 4 C py
343 -0.986451 13 O s 368 0.988722 14 O s
380 -0.971310 14 O dyz 311 0.964369 12 N px
339 -0.958851 13 O s 281 -0.896968 11 C s
41 0.891944 2 N py 97 0.894804 4 C s
Vector 352 Occ=0.000000D+00 E= 6.839892D+00
MO Center= -7.5D-01, 4.2D-01, -9.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.374429 2 N py 68 -1.158489 3 O s
256 1.150604 10 C s 252 1.041955 10 C s
10 0.998495 1 O s 314 -0.859176 12 N s
348 0.860203 13 O dxy 42 0.806571 2 N pz
259 0.803953 10 C pz 368 -0.751848 14 O s
Vector 353 Occ=0.000000D+00 E= 6.861834D+00
MO Center= 2.2D+00, -1.2D+00, 1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.506570 8 C dxy 314 -1.334755 12 N s
212 1.080947 8 C dyz 233 1.072032 9 O dxz
235 1.068266 9 O dyz 170 1.007145 6 C dxy
266 -1.010238 10 C dxx 298 0.969964 11 C dyy
248 -0.951739 10 C s 126 0.911921 5 C s
Vector 354 Occ=0.000000D+00 E= 6.933307D+00
MO Center= -1.0D+00, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.490607 11 C s 77 1.320602 3 O dxy
99 1.074899 4 C py 126 -0.991507 5 C s
83 -0.956277 3 O dxy 283 0.849362 11 C py
20 0.812299 1 O dxz 54 -0.635989 2 N dxy
26 -0.611371 1 O dxz 80 -0.603710 3 O dyz
Vector 355 Occ=0.000000D+00 E= 6.947890D+00
MO Center= -3.5D-01, -2.8D+00, 7.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.361204 11 C py 97 1.332125 4 C s
253 0.871137 10 C px 194 -0.851216 8 C s
348 0.831746 13 O dxy 252 -0.765090 10 C s
352 0.712921 13 O dzz 380 0.646948 14 O dyz
99 -0.643410 4 C py 155 0.638335 6 C s
Vector 356 Occ=0.000000D+00 E= 6.968848D+00
MO Center= -9.9D-01, 1.7D+00, -1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.558392 4 C s 126 -1.475175 5 C s
281 -1.343014 11 C s 77 1.038983 3 O dxy
252 0.840247 10 C s 159 0.769868 6 C s
83 -0.715220 3 O dxy 19 -0.676707 1 O dxy
20 -0.662427 1 O dxz 155 0.664902 6 C s
Vector 357 Occ=0.000000D+00 E= 6.988033D+00
MO Center= -7.3D-01, -2.1D+00, 1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.178493 11 C s 252 -2.732186 10 C s
155 -1.574062 6 C s 254 -1.495051 10 C py
126 1.475079 5 C s 97 -1.230557 4 C s
253 1.173922 10 C px 196 1.125808 8 C py
282 0.845823 11 C px 283 -0.831830 11 C py
Vector 358 Occ=0.000000D+00 E= 7.032374D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -1.093563 9 O dyz 233 1.036334 9 O dxz
241 0.811482 9 O dyz 239 -0.760411 9 O dxz
231 -0.744317 9 O dxx 254 -0.705355 10 C py
253 -0.698110 10 C px 159 0.683019 6 C s
281 0.666254 11 C s 212 0.554295 8 C dyz
Vector 359 Occ=0.000000D+00 E= 7.040062D+00
MO Center= -1.0D+00, 2.4D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.242075 3 O dyz 155 -1.071200 6 C s
41 -1.013286 2 N py 22 -0.867339 1 O dyz
86 -0.864235 3 O dyz 10 -0.792505 1 O s
99 0.764610 4 C py 68 0.759686 3 O s
42 -0.732187 2 N pz 97 -0.661540 4 C s
Vector 360 Occ=0.000000D+00 E= 7.046445D+00
MO Center= -4.8D-01, -2.8D+00, 5.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.318545 11 C s 97 -1.095736 4 C s
349 -0.952438 13 O dxz 252 -0.925896 10 C s
313 0.872086 12 N pz 378 0.786438 14 O dxz
339 -0.743599 13 O s 368 0.729800 14 O s
377 -0.699382 14 O dxy 99 0.693916 4 C py
Vector 361 Occ=0.000000D+00 E= 7.178106D+00
MO Center= -6.0D-01, -2.0D+00, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.561250 12 N s 281 1.479471 11 C s
314 -1.483753 12 N s 312 -1.355512 12 N py
256 1.254260 10 C s 254 -1.046445 10 C py
39 -1.021184 2 N s 99 0.981378 4 C py
377 -0.978908 14 O dxy 383 0.949487 14 O dxy
Vector 362 Occ=0.000000D+00 E= 7.182446D+00
MO Center= -9.8D-01, 1.6D+00, -1.4D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.358078 4 C s 39 2.304741 2 N s
283 1.877188 11 C py 43 1.621778 2 N s
252 1.559720 10 C s 100 1.518248 4 C pz
42 1.271889 2 N pz 41 -1.189259 2 N py
80 -1.046785 3 O dyz 57 1.009281 2 N dyz
Vector 363 Occ=0.000000D+00 E= 7.275430D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.359999 6 C s 155 -2.027572 6 C s
211 -1.755736 8 C dyy 223 1.612471 9 O s
209 1.343501 8 C dxy 151 1.279539 6 C s
256 -1.249927 10 C s 200 -1.179992 8 C py
210 1.151482 8 C dxz 101 -1.141437 4 C s
Vector 364 Occ=0.000000D+00 E= 7.285609D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.961872 9 O s 252 -4.065454 10 C s
155 -2.987532 6 C s 195 -2.957380 8 C px
208 -2.642598 8 C dxx 194 2.356789 8 C s
224 -2.204384 9 O px 126 2.193247 5 C s
196 2.095808 8 C py 225 1.983225 9 O py
Vector 365 Occ=0.000000D+00 E= 7.382529D+00
MO Center= -9.5D-01, 2.3D+00, -1.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.557744 3 O s 10 2.838218 1 O s
43 2.488421 2 N s 198 2.256932 8 C s
256 -2.174907 10 C s 70 -1.749074 3 O py
39 -1.623386 2 N s 281 -1.592314 11 C s
101 1.433733 4 C s 35 -1.405815 2 N s
Vector 366 Occ=0.000000D+00 E= 7.385228D+00
MO Center= -5.2D-01, -2.6D+00, 5.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.227380 14 O s 339 3.063873 13 O s
314 2.776391 12 N s 155 2.218782 6 C s
126 -1.904178 5 C s 312 1.873753 12 N py
198 -1.614810 8 C s 194 -1.529818 8 C s
310 -1.458725 12 N s 306 -1.365439 12 N s
Vector 367 Occ=0.000000D+00 E= 7.431120D+00
MO Center= -5.8D-01, -2.1D+00, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.925957 13 O s 368 -3.883037 14 O s
313 -2.662302 12 N pz 311 -2.423839 12 N px
68 1.689716 3 O s 10 -1.284605 1 O s
41 -1.213375 2 N py 252 1.181065 10 C s
342 -1.182143 13 O pz 369 -1.159402 14 O px
Vector 368 Occ=0.000000D+00 E= 7.450440D+00
MO Center= -1.0D+00, 1.6D+00, -1.6D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.075309 1 O s 68 -4.037716 3 O s
99 -3.473880 4 C py 41 3.437836 2 N py
281 -3.175667 11 C s 97 2.682529 4 C s
42 2.604589 2 N pz 283 -2.439747 11 C py
13 1.777834 1 O pz 155 1.756046 6 C s
Vector 369 Occ=0.000000D+00 E= 8.567365D+00
MO Center= -3.8D-01, 1.2D-01, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.408907 11 C s 281 3.426744 11 C s
97 3.354279 4 C s 93 3.333537 4 C s
248 2.853484 10 C s 43 -2.449212 2 N s
252 2.437389 10 C s 289 -2.308417 11 C dxx
294 -2.311099 11 C dzz 292 -2.234102 11 C dyy
Vector 370 Occ=0.000000D+00 E= 8.647978D+00
MO Center= 7.5D-01, 1.2D+00, 9.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.842830 5 C s 151 4.444561 6 C s
155 4.056126 6 C s 126 3.536486 5 C s
159 -2.471374 6 C s 101 2.450356 4 C s
137 -2.150581 5 C dyy 139 -2.144458 5 C dzz
168 -2.148508 6 C dzz 134 -2.133183 5 C dxx
Vector 371 Occ=0.000000D+00 E= 8.798517D+00
MO Center= -3.8D-02, 1.5D-01, 1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.731264 4 C s 252 -5.700073 10 C s
248 -4.270475 10 C s 93 4.118554 4 C s
314 3.155209 12 N s 43 -2.424776 2 N s
260 2.185566 10 C dxx 265 2.187238 10 C dzz
263 2.175186 10 C dyy 105 -2.141786 4 C dxx
Vector 372 Occ=0.000000D+00 E= 8.850348D+00
MO Center= 1.4D+00, -3.2D-01, 8.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.598255 8 C s 190 5.726565 8 C s
198 -3.195462 8 C s 202 -2.949690 8 C dxx
205 -2.929771 8 C dyy 207 -2.918779 8 C dzz
159 -2.659682 6 C s 208 -2.643075 8 C dxx
211 -2.533705 8 C dyy 213 -2.535666 8 C dzz
Vector 373 Occ=0.000000D+00 E= 8.948676D+00
MO Center= 7.8D-01, 8.9D-01, 8.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.178487 6 C s 126 -6.434702 5 C s
159 -4.733687 6 C s 194 -3.636387 8 C s
151 3.548112 6 C s 122 -3.295724 5 C s
256 2.432065 10 C s 281 2.324308 11 C s
101 2.210556 4 C s 169 -2.181998 6 C dxx
Vector 374 Occ=0.000000D+00 E= 9.015689D+00
MO Center= -2.2D-01, 2.3D-01, -7.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.415015 11 C s 97 -8.326735 4 C s
252 -6.959683 10 C s 126 4.326305 5 C s
277 3.468293 11 C s 155 -3.318585 6 C s
43 2.910773 2 N s 93 -2.837604 4 C s
248 -2.778908 10 C s 194 2.750306 8 C s
Vector 375 Occ=0.000000D+00 E= 1.270629D+01
MO Center= -7.6D-01, 9.1D-01, -8.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.087585 2 N s 35 5.866363 2 N s
306 -3.586942 12 N s 310 -3.599397 12 N s
47 -2.774973 2 N dxx 50 -2.754043 2 N dyy
52 -2.764934 2 N dzz 198 2.284453 8 C s
53 -2.260870 2 N dxx 56 -2.258152 2 N dyy
Vector 376 Occ=0.000000D+00 E= 1.271727D+01
MO Center= -5.0D-01, -1.1D+00, -3.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.237949 12 N s 306 5.816100 12 N s
39 4.094028 2 N s 35 3.493674 2 N s
318 -2.761020 12 N dxx 321 -2.772061 12 N dyy
323 -2.762222 12 N dzz 256 2.510538 10 C s
324 -2.297096 12 N dxx 327 -2.294122 12 N dyy
Vector 377 Occ=0.000000D+00 E= 1.779227D+01
MO Center= 1.6D-01, -1.1D+00, 9.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.728386 12 N s 223 -4.417212 9 O s
219 -4.184974 9 O s 364 3.954655 14 O s
43 -3.763438 2 N s 368 3.526864 14 O s
335 3.251008 13 O s 339 3.267177 13 O s
6 -2.834998 1 O s 343 -2.779074 13 O s
Vector 378 Occ=0.000000D+00 E= 1.781298D+01
MO Center= 6.0D-01, -1.8D+00, 6.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.065498 12 N s 223 5.143295 9 O s
219 4.804541 9 O s 364 3.926405 14 O s
335 3.783562 13 O s 368 3.767243 14 O s
339 3.463092 13 O s 43 3.184403 2 N s
372 -3.189415 14 O s 343 -3.012791 13 O s
Vector 379 Occ=0.000000D+00 E= 1.783670D+01
MO Center= -1.4D-01, 1.2D+00, -9.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.150039 2 N s 101 -5.158913 4 C s
6 4.808075 1 O s 10 4.656164 1 O s
159 4.393453 6 C s 223 -4.306672 9 O s
64 4.061195 3 O s 219 -3.967568 9 O s
68 3.905593 3 O s 72 -3.854997 3 O s
Vector 380 Occ=0.000000D+00 E= 1.801290D+01
MO Center= -8.4D-01, 7.7D-01, -9.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.371920 3 O s 14 -5.252104 1 O s
68 -5.229846 3 O s 64 -4.590836 3 O s
10 4.491955 1 O s 343 4.232348 13 O s
6 3.948229 1 O s 159 -3.865288 6 C s
372 -3.808172 14 O s 45 -3.742596 2 N py
Vector 381 Occ=0.000000D+00 E= 1.803522D+01
MO Center= -6.4D-01, -1.0D+00, -1.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.732989 13 O s 372 -5.891927 14 O s
339 -5.281782 13 O s 72 -4.918591 3 O s
368 4.651080 14 O s 335 -4.499766 13 O s
14 4.327994 1 O s 364 4.018402 14 O s
68 3.902689 3 O s 198 -3.868330 8 C s
Vector 382 Occ=0.000000D+00 E= 3.490003D+01
MO Center= 7.1D-01, 6.6D-01, 7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.446274 4 C s 159 -4.463436 6 C s
155 4.287163 6 C s 151 3.671839 6 C s
314 -3.509170 12 N s 126 3.404701 5 C s
194 3.318540 8 C s 122 3.149746 5 C s
147 -2.707210 6 C s 43 -2.633804 2 N s
Vector 383 Occ=0.000000D+00 E= 3.563197D+01
MO Center= 2.8D-01, -3.4D-01, 1.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.046131 8 C s 281 -4.989538 11 C s
277 -4.930995 11 C s 252 -3.442771 10 C s
273 3.160732 11 C s 190 2.960364 8 C s
198 -2.796113 8 C s 186 -2.697233 8 C s
211 -2.264238 8 C dyy 208 -2.091049 8 C dxx
Vector 384 Occ=0.000000D+00 E= 3.573061D+01
MO Center= 5.5D-01, 6.3D-01, 5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.943538 8 C s 126 -5.313717 5 C s
198 -4.677162 8 C s 122 -3.913381 5 C s
281 3.287911 11 C s 190 3.041754 8 C s
118 2.980212 5 C s 130 2.924557 5 C s
159 -2.810577 6 C s 252 -2.804187 10 C s
Vector 385 Occ=0.000000D+00 E= 3.586243D+01
MO Center= 8.5D-01, 4.3D-01, 8.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.984867 6 C s 159 -5.400513 6 C s
126 -5.021296 5 C s 252 -4.676171 10 C s
151 3.690458 6 C s 194 -3.446160 8 C s
147 -3.345614 6 C s 248 -3.157520 10 C s
101 2.756250 4 C s 169 -2.669273 6 C dxx
Vector 386 Occ=0.000000D+00 E= 3.613222D+01
MO Center= -1.8D-01, 5.8D-01, -6.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.440823 4 C s 252 -5.105637 10 C s
93 4.828706 4 C s 89 -3.705548 4 C s
43 -3.218882 2 N s 248 -3.219727 10 C s
111 -2.568552 4 C dxx 116 -2.468810 4 C dzz
114 -2.365927 4 C dyy 244 2.343296 10 C s
Vector 387 Occ=0.000000D+00 E= 3.646345D+01
MO Center= 4.5D-03, 3.0D-01, 1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.277064 11 C s 97 -6.856068 4 C s
252 -6.549437 10 C s 126 4.478702 5 C s
248 -3.413931 10 C s 277 3.378508 11 C s
194 3.325028 8 C s 155 -3.130448 6 C s
122 3.067196 5 C s 93 -2.848776 4 C s
Vector 388 Occ=0.000000D+00 E= 5.107808D+01
MO Center= -6.8D-01, 2.5D-01, -6.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.241019 2 N s 310 -5.270551 12 N s
35 4.216725 2 N s 306 -3.561507 12 N s
31 -3.437866 2 N s 198 2.923127 8 C s
302 2.907452 12 N s 256 -2.649454 10 C s
53 -2.102044 2 N dxx 58 -2.080057 2 N dzz
Vector 389 Occ=0.000000D+00 E= 5.116502D+01
MO Center= -5.8D-01, -4.9D-01, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.460548 12 N s 39 5.726936 2 N s
306 4.157185 12 N s 35 3.487907 2 N s
302 -3.443237 12 N s 31 -2.912679 2 N s
256 2.570823 10 C s 327 -2.193928 12 N dyy
324 -2.114948 12 N dxx 329 -2.065146 12 N dzz
Vector 390 Occ=0.000000D+00 E= 6.750668D+01
MO Center= -4.0D-01, -1.5D+00, -3.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.511737 12 N s 368 4.493991 14 O s
43 -3.852857 2 N s 339 3.569281 13 O s
372 -3.574980 14 O s 364 3.350022 14 O s
343 -3.198755 13 O s 223 -2.930497 9 O s
256 -2.789786 10 C s 360 -2.782507 14 O s
Vector 391 Occ=0.000000D+00 E= 6.753891D+01
MO Center= 1.3D+00, -1.4D+00, 7.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.504751 9 O s 314 5.413640 12 N s
219 4.051904 9 O s 43 3.553637 2 N s
198 3.466650 8 C s 215 -3.473217 9 O s
343 -2.976190 13 O s 339 2.910483 13 O s
368 2.521286 14 O s 155 -2.412443 6 C s
Vector 392 Occ=0.000000D+00 E= 6.771696D+01
MO Center= -3.8D-01, 1.1D+00, -1.1D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.153804 2 N s 101 -5.628073 4 C s
10 4.940576 1 O s 159 4.724636 6 C s
14 -4.124209 1 O s 72 -3.913848 3 O s
223 -3.856411 9 O s 68 3.768108 3 O s
6 3.455440 1 O s 103 -3.285360 4 C py
Vector 393 Occ=0.000000D+00 E= 6.834742D+01
MO Center= -7.4D-01, 4.5D-01, -6.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.974434 3 O s 14 -5.353477 1 O s
68 -5.306938 3 O s 343 5.298271 13 O s
159 -4.723826 6 C s 372 -4.650802 14 O s
10 4.145992 1 O s 339 -4.103672 13 O s
45 -4.033021 2 N py 368 3.545211 14 O s
Vector 394 Occ=0.000000D+00 E= 6.846372D+01
MO Center= -6.3D-01, -6.2D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.337164 13 O s 372 -6.237713 14 O s
72 -6.170954 3 O s 339 -5.333519 13 O s
14 5.261750 1 O s 68 4.530945 3 O s
368 4.452720 14 O s 198 -4.399344 8 C s
317 -4.205563 12 N pz 45 4.080506 2 N py
center of mass
--------------
x = -0.02113939 y = -0.03951514 z = -0.02959689
moments of inertia (a.u.)
------------------
3428.006429980971 286.242570503851 -632.131152593457
286.242570503851 1645.786232907531 825.791705953916
-632.131152593457 825.791705953916 3409.794602823534
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.547943 0.103724 0.103724 0.340496
1 0 1 0 1.226915 0.522110 0.522110 0.182696
1 0 0 1 0.821706 0.378394 0.378394 0.064918
2 2 0 0 -55.865712 -235.401285 -235.401285 414.936859
2 1 1 0 2.758426 69.799515 69.799515 -136.840604
2 1 0 1 -3.055432 -163.456419 -163.456419 323.857406
2 0 2 0 -63.183890 -689.058692 -689.058692 1314.933495
2 0 1 1 8.039821 205.789329 205.789329 -403.538837
2 0 0 2 -56.451743 -240.491344 -240.491344 424.530946
Line search:
step= 1.00 grad=-3.1D-06 hess= 1.2D-06 energy= -714.572679 mode=accept
new step= 1.00 predicted energy= -714.572679
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 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 -1.40837526 1.58591087 -2.33836621
2 N 7.0000 -0.91034480 2.11831226 -1.37028508
3 O 8.0000 -0.71725425 3.30698078 -1.21601450
4 C 6.0000 -0.51516775 1.24372077 -0.27751485
5 C 6.0000 0.36045808 1.73766022 0.78241414
6 C 6.0000 1.30772512 0.90902963 1.24625868
7 H 1.0000 2.08890591 1.24952482 1.91225577
8 C 6.0000 1.44502337 -0.50987451 0.79760105
9 O 8.0000 2.37044672 -1.20437826 1.09443193
10 C 6.0000 0.18337722 -1.03922317 0.08959049
11 C 6.0000 -0.56117159 -0.07123970 -0.37230902
12 N 7.0000 -0.34451714 -2.35467319 0.46461858
13 O 8.0000 0.16748992 -2.91259301 1.40611008
14 O 8.0000 -1.25891638 -2.76457520 -0.21717351
15 H 1.0000 0.32671759 2.79047960 1.03361760
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 749.8756983605
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.3404956840 0.1826963618 0.0649180072
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 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 : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37851E-06
Largest S eigenvalue : 5.52027E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.38D-06 1.64D-06 5.52D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Time after variat. SCF: 3044.2
Time prior to 1st pass: 3044.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250246
Stack Space remaining (MW): 62.26 62256748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -714.5726797400 -1.46D+03 7.47D-06 1.56D-06 3075.8
d= 0,ls=0.0,diis 2 -714.5726786484 1.09D-06 5.72D-06 1.27D-05 3107.9
d= 0,ls=0.0,diis 3 -714.5726798944 -1.25D-06 5.66D-07 8.04D-08 3139.5
d= 0,ls=0.0,diis 4 -714.5726799035 -9.10D-09 2.11D-07 9.09D-09 3171.1
Total DFT energy = -714.572679903533
One electron energy = -2462.029266828212
Coulomb energy = 1086.651942715101
Exchange-Corr. energy = -89.071054150959
Nuclear repulsion energy = 749.875698360537
Numeric. integr. density = 92.000005005957
Total iterative time = 126.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.928418D+01
MO Center= -7.2D-01, 3.3D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552764 3 O s 60 0.464464 3 O s
72 -0.049869 3 O s 68 0.037827 3 O s
43 0.036730 2 N s 101 -0.034587 4 C s
159 0.030839 6 C s
Vector 2 Occ=2.000000D+00 E=-1.928244D+01
MO Center= -1.4D+00, 1.6D+00, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552756 1 O s 2 0.464503 1 O s
14 -0.041627 1 O s 10 0.036443 1 O s
43 0.032294 2 N s
Vector 3 Occ=2.000000D+00 E=-1.927790D+01
MO Center= 1.7D-01, -2.9D+00, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552753 13 O s 331 0.464477 13 O s
343 -0.047823 13 O s 339 0.037393 13 O s
314 0.036145 12 N s
Vector 4 Occ=2.000000D+00 E=-1.927769D+01
MO Center= 2.4D+00, -1.2D+00, 1.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552740 9 O s 215 0.464541 9 O s
223 0.037643 9 O s
Vector 5 Occ=2.000000D+00 E=-1.927552D+01
MO Center= -1.3D+00, -2.8D+00, -2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552756 14 O s 360 0.464513 14 O s
372 -0.041714 14 O s 368 0.035706 14 O s
314 0.026681 12 N s
Vector 6 Occ=2.000000D+00 E=-1.467100D+01
MO Center= -9.1D-01, 2.1D+00, -1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559289 2 N s 31 0.459265 2 N s
39 0.043278 2 N s
Vector 7 Occ=2.000000D+00 E=-1.466717D+01
MO Center= -3.4D-01, -2.4D+00, 4.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.559293 12 N s 302 0.459266 12 N s
310 0.042834 12 N s
Vector 8 Occ=2.000000D+00 E=-1.039445D+01
MO Center= 1.4D+00, -5.1D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565139 8 C s 186 0.455170 8 C s
194 0.054983 8 C s 190 0.025056 8 C s
Vector 9 Occ=2.000000D+00 E=-1.035905D+01
MO Center= -5.2D-01, 1.2D+00, -2.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564813 4 C s 89 0.454444 4 C s
97 0.063158 4 C s 93 0.031145 4 C s
Vector 10 Occ=2.000000D+00 E=-1.035369D+01
MO Center= 1.8D-01, -1.0D+00, 8.8D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.564223 10 C s 244 0.454078 10 C s
252 0.053848 10 C s 272 0.031766 11 C s
248 0.030881 10 C s 273 0.025655 11 C s
Vector 11 Occ=2.000000D+00 E=-1.034338D+01
MO Center= -5.6D-01, -7.3D-02, -3.7D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.563795 11 C s 273 0.453846 11 C s
281 0.053687 11 C s 277 0.035602 11 C s
243 -0.032037 10 C s 159 -0.029207 6 C s
244 -0.025752 10 C s
Vector 12 Occ=2.000000D+00 E=-1.032209D+01
MO Center= 3.6D-01, 1.7D+00, 7.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564816 5 C s 118 0.454726 5 C s
126 0.046190 5 C s 122 0.030957 5 C s
198 0.026034 8 C s
Vector 13 Occ=2.000000D+00 E=-1.030760D+01
MO Center= 1.3D+00, 9.1D-01, 1.2D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564802 6 C s 147 0.454775 6 C s
155 0.048867 6 C s 159 -0.036787 6 C s
101 0.028830 4 C s 151 0.028411 6 C s
Vector 14 Occ=2.000000D+00 E=-1.317153D+00
MO Center= -9.8D-01, 2.3D+00, -1.6D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.400545 2 N s 6 0.262780 1 O s
64 0.263863 3 O s 10 0.145617 1 O s
68 0.145333 3 O s 31 -0.140821 2 N s
39 0.123610 2 N s 30 -0.093415 2 N s
2 -0.090165 1 O s 60 -0.090502 3 O s
Vector 15 Occ=2.000000D+00 E=-1.312415D+00
MO Center= -4.3D-01, -2.6D+00, 5.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.402159 12 N s 335 0.268181 13 O s
364 0.259870 14 O s 339 0.144303 13 O s
368 0.141672 14 O s 302 -0.140954 12 N s
310 0.122809 12 N s 301 -0.093509 12 N s
331 -0.091759 13 O s 360 -0.089021 14 O s
Vector 16 Occ=2.000000D+00 E=-1.156594D+00
MO Center= 2.0D+00, -1.0D+00, 9.8D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.472464 9 O s 223 0.298631 9 O s
190 0.222241 8 C s 215 -0.160773 9 O s
214 -0.104326 9 O s 186 -0.097467 8 C s
220 -0.089327 9 O px 194 0.088144 8 C s
191 0.077542 8 C px 364 -0.069460 14 O s
Vector 17 Occ=2.000000D+00 E=-1.139674D+00
MO Center= -1.0D+00, 2.3D+00, -1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.354155 1 O s 64 -0.354926 3 O s
68 -0.242029 3 O s 10 0.239702 1 O s
37 -0.172796 2 N py 2 -0.120142 1 O s
60 0.120511 3 O s 33 -0.118918 2 N py
38 -0.112704 2 N pz 66 0.086889 3 O py
Vector 18 Occ=2.000000D+00 E=-1.134328D+00
MO Center= -4.0D-01, -2.6D+00, 5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.351669 13 O s 364 -0.350750 14 O s
339 0.230259 13 O s 368 -0.227491 14 O s
309 0.162563 12 N pz 307 0.141307 12 N px
331 -0.118945 13 O s 360 0.118600 14 O s
305 0.112170 12 N pz 303 0.097532 12 N px
Vector 19 Occ=2.000000D+00 E=-9.834729D-01
MO Center= -3.6D-02, 4.7D-01, 3.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.276349 4 C s 277 0.263817 11 C s
248 0.206947 10 C s 122 0.190647 5 C s
151 0.125455 6 C s 89 -0.100016 4 C s
273 -0.096711 11 C s 190 0.090160 8 C s
223 -0.085997 9 O s 219 -0.082434 9 O s
Vector 20 Occ=2.000000D+00 E=-9.001226D-01
MO Center= -1.6D-01, -2.8D-01, 2.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.320061 10 C s 93 -0.209026 4 C s
122 -0.152978 5 C s 308 0.133557 12 N py
364 -0.117746 14 O s 244 -0.114873 10 C s
306 0.114004 12 N s 314 -0.113985 12 N s
335 -0.106781 13 O s 198 0.094528 8 C s
Vector 21 Occ=2.000000D+00 E=-8.630476D-01
MO Center= 4.0D-01, 1.1D+00, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.319272 6 C s 122 0.219290 5 C s
93 -0.166071 4 C s 277 -0.135763 11 C s
35 -0.125933 2 N s 190 0.119901 8 C s
147 -0.117230 6 C s 6 0.115176 1 O s
155 0.111388 6 C s 43 0.105556 2 N s
Vector 22 Occ=2.000000D+00 E=-7.882675D-01
MO Center= -3.0D-01, -3.3D-01, -2.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.256762 11 C s 306 -0.215436 12 N s
250 0.153980 10 C py 335 0.152065 13 O s
35 -0.150317 2 N s 308 -0.142725 12 N py
364 0.137250 14 O s 95 -0.134155 4 C py
339 0.132890 13 O s 314 0.129706 12 N s
Vector 23 Occ=2.000000D+00 E=-7.436746D-01
MO Center= 3.8D-01, 6.8D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.263526 8 C s 122 -0.228779 5 C s
35 0.192899 2 N s 219 -0.147122 9 O s
151 0.136611 6 C s 6 -0.133696 1 O s
223 -0.126232 9 O s 10 -0.114653 1 O s
64 -0.112737 3 O s 126 -0.113000 5 C s
Vector 24 Occ=2.000000D+00 E=-6.738160D-01
MO Center= 2.1D-01, 4.9D-02, 3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.195101 12 N s 248 -0.177833 10 C s
151 0.176557 6 C s 122 -0.172029 5 C s
364 -0.143748 14 O s 256 0.141695 10 C s
368 -0.136770 14 O s 95 -0.134880 4 C py
277 0.131247 11 C s 335 -0.124107 13 O s
Vector 25 Occ=2.000000D+00 E=-6.602276D-01
MO Center= 3.1D-01, 9.2D-02, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.238727 8 C s 277 -0.166303 11 C s
93 0.162108 4 C s 35 -0.154387 2 N s
249 0.146361 10 C px 279 0.135242 11 C py
223 -0.127907 9 O s 219 -0.124596 9 O s
151 -0.121828 6 C s 6 0.119380 1 O s
Vector 26 Occ=2.000000D+00 E=-6.255588D-01
MO Center= -7.1D-01, 1.2D+00, -9.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.217406 3 O s 64 0.201616 3 O s
6 0.192066 1 O s 10 0.188704 1 O s
35 -0.186271 2 N s 38 0.146738 2 N pz
66 0.136519 3 O py 8 -0.131517 1 O py
339 0.127894 13 O s 335 0.126493 13 O s
Vector 27 Occ=2.000000D+00 E=-6.123178D-01
MO Center= -5.3D-01, -1.3D+00, -4.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.202172 14 O s 364 0.196176 14 O s
339 0.147824 13 O s 306 -0.144941 12 N s
367 -0.141534 14 O pz 335 0.138979 13 O s
308 0.131463 12 N py 307 0.130770 12 N px
336 0.128349 13 O px 256 -0.121445 10 C s
Vector 28 Occ=2.000000D+00 E=-6.045928D-01
MO Center= -7.8D-01, 1.5D+00, -1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.274987 2 N px 32 0.173966 2 N px
40 0.169036 2 N px 7 0.150586 1 O px
65 0.149605 3 O px 198 0.141189 8 C s
38 -0.124513 2 N pz 287 0.113725 11 C py
11 0.107990 1 O px 69 0.108012 3 O px
Vector 29 Occ=2.000000D+00 E=-5.991845D-01
MO Center= -3.1D-01, -1.1D+00, 1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.393829 6 C s 101 -0.265380 4 C s
308 -0.192813 12 N py 252 0.164610 10 C s
256 -0.164854 10 C s 103 -0.144985 4 C py
307 0.136718 12 N px 309 -0.136185 12 N pz
338 -0.127992 13 O pz 36 -0.124928 2 N px
Vector 30 Occ=2.000000D+00 E=-5.839092D-01
MO Center= -2.2D-01, 2.0D-01, -1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.215654 8 C s 309 -0.167298 12 N pz
68 -0.164757 3 O s 10 0.150580 1 O s
37 0.142773 2 N py 64 -0.140073 3 O s
66 -0.136420 3 O py 130 -0.136018 5 C s
6 0.130049 1 O s 339 0.128544 13 O s
Vector 31 Occ=2.000000D+00 E=-5.670852D-01
MO Center= -5.8D-01, -6.7D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.274565 6 C s 339 0.195982 13 O s
101 -0.189251 4 C s 368 -0.186566 14 O s
335 0.167258 13 O s 10 -0.165684 1 O s
364 -0.157053 14 O s 309 -0.149633 12 N pz
68 0.145082 3 O s 66 0.135120 3 O py
Vector 32 Occ=2.000000D+00 E=-5.534473D-01
MO Center= 3.7D-01, -1.0D-01, 3.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.138660 9 O py 124 0.128465 5 C py
307 0.124414 12 N px 159 -0.119408 6 C s
368 0.117791 14 O s 256 0.115984 10 C s
10 -0.107219 1 O s 152 0.107711 6 C px
123 -0.107143 5 C px 219 -0.105078 9 O s
Vector 33 Occ=2.000000D+00 E=-5.492587D-01
MO Center= 8.8D-01, 1.5D-01, 5.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.180379 9 O px 219 0.177466 9 O s
223 0.175482 9 O s 192 0.136649 8 C py
216 0.126464 9 O px 224 0.123323 9 O px
124 -0.121111 5 C py 101 -0.105321 4 C s
190 -0.102315 8 C s 389 -0.101806 15 H s
Vector 34 Occ=2.000000D+00 E=-5.099004D-01
MO Center= 1.4D+00, -1.5D-01, 9.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.189942 8 C px 223 -0.169263 9 O s
221 0.166407 9 O py 222 -0.154405 9 O pz
124 -0.128211 5 C py 187 0.124875 8 C px
219 -0.120699 9 O s 154 -0.119730 6 C pz
217 0.115220 9 O py 226 -0.114578 9 O pz
Vector 35 Occ=2.000000D+00 E=-4.906136D-01
MO Center= 1.5D+00, -3.8D-01, 7.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.205343 8 C pz 220 -0.190872 9 O px
222 0.174248 9 O pz 226 0.147733 9 O pz
152 -0.139702 6 C px 224 -0.136236 9 O px
189 0.131882 8 C pz 216 -0.130171 9 O px
197 0.123009 8 C pz 218 0.114241 9 O pz
Vector 36 Occ=2.000000D+00 E=-4.772745D-01
MO Center= 9.2D-01, 1.1D+00, 9.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.166092 7 H s 192 -0.144226 8 C py
389 -0.133772 15 H s 175 0.126506 7 H s
124 -0.124817 5 C py 154 0.118901 6 C pz
256 -0.117837 10 C s 93 0.113686 4 C s
220 -0.109827 9 O px 388 -0.106941 15 H s
Vector 37 Occ=2.000000D+00 E=-4.290882D-01
MO Center= 3.1D-01, 2.6D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.331088 8 C s 130 -0.217649 5 C s
101 0.189748 4 C s 222 0.185485 9 O pz
159 -0.167830 6 C s 94 0.166646 4 C px
226 0.155931 9 O pz 98 0.154347 4 C px
280 -0.139466 11 C pz 102 0.138331 4 C px
Vector 38 Occ=2.000000D+00 E=-3.770334D-01
MO Center= -4.9D-01, 1.3D+00, -6.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.236515 3 O pz 71 0.217511 3 O pz
63 0.161290 3 O pz 9 0.142619 1 O pz
65 0.141352 3 O px 69 0.128835 3 O px
97 -0.124043 4 C s 280 0.116126 11 C pz
336 0.115987 13 O px 13 0.110744 1 O pz
Vector 39 Occ=2.000000D+00 E=-3.736104D-01
MO Center= 9.8D-02, -1.6D+00, 3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.245396 14 O py 370 0.220419 14 O py
252 -0.214280 10 C s 256 -0.213645 10 C s
159 0.182779 6 C s 221 -0.174778 9 O py
362 0.168445 14 O py 225 -0.153318 9 O py
257 -0.151612 10 C px 281 0.148518 11 C s
Vector 40 Occ=2.000000D+00 E=-3.713259D-01
MO Center= -7.2D-01, 1.7D+00, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.253408 1 O px 11 0.222007 1 O px
65 -0.222564 3 O px 69 -0.198751 3 O px
67 0.179289 3 O pz 3 0.170664 1 O px
71 0.160163 3 O pz 61 -0.148968 3 O px
63 0.121002 3 O pz 283 0.097738 11 C py
Vector 41 Occ=2.000000D+00 E=-3.645553D-01
MO Center= -4.7D-01, -5.5D-01, -1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.161925 14 O pz 336 0.160627 13 O px
281 0.152039 11 C s 371 0.143408 14 O pz
340 0.138079 13 O px 9 -0.127340 1 O pz
8 0.124316 1 O py 159 0.124061 6 C s
365 -0.123093 14 O px 337 -0.122255 13 O py
Vector 42 Occ=2.000000D+00 E=-3.618413D-01
MO Center= -7.2D-01, -6.3D-01, -5.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.311656 8 C s 8 0.206391 1 O py
130 -0.203007 5 C s 337 0.202769 13 O py
12 0.189610 1 O py 341 0.182949 13 O py
365 0.173323 14 O px 9 -0.150609 1 O pz
369 0.147469 14 O px 4 0.140152 1 O py
Vector 43 Occ=2.000000D+00 E=-3.529719D-01
MO Center= -4.9D-01, 3.0D-01, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.239583 3 O pz 71 0.219650 3 O pz
8 0.211399 1 O py 336 -0.201255 13 O px
12 0.183151 1 O py 340 -0.175148 13 O px
63 0.162680 3 O pz 4 0.144385 1 O py
337 -0.139743 13 O py 332 -0.136686 13 O px
Vector 44 Occ=2.000000D+00 E=-3.490923D-01
MO Center= 3.9D-01, -1.8D-01, 2.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.186502 9 O py 225 0.164833 9 O py
125 0.139475 5 C pz 8 0.134684 1 O py
154 0.130845 6 C pz 217 0.125714 9 O py
366 0.123513 14 O py 12 0.122596 1 O py
278 0.118594 11 C px 336 0.116183 13 O px
Vector 45 Occ=2.000000D+00 E=-3.407345D-01
MO Center= -4.2D-01, -1.5D+00, 9.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.243751 14 O py 370 0.229496 14 O py
367 -0.194147 14 O pz 371 -0.169851 14 O pz
362 0.164338 14 O py 256 -0.162592 10 C s
257 -0.159058 10 C px 341 -0.132852 13 O py
363 -0.132266 14 O pz 337 -0.127529 13 O py
Vector 46 Occ=2.000000D+00 E=-3.110506D-01
MO Center= 4.7D-01, -6.6D-02, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.189113 9 O pz 226 0.168265 9 O pz
94 -0.154691 4 C px 278 -0.149260 11 C px
249 0.134758 10 C px 218 0.127766 9 O pz
98 -0.124320 4 C px 282 -0.119109 11 C px
96 0.116505 4 C pz 100 0.111580 4 C pz
Vector 47 Occ=0.000000D+00 E=-1.928237D-01
MO Center= 7.8D-02, 2.8D-02, 1.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.264000 6 C s 314 -0.236226 12 N s
101 -0.196071 4 C s 278 -0.196943 11 C px
281 0.191630 11 C s 282 -0.189455 11 C px
198 -0.160610 8 C s 280 -0.150520 11 C pz
284 -0.137361 11 C pz 43 -0.136628 2 N s
Vector 48 Occ=0.000000D+00 E=-1.176343D-01
MO Center= -6.3D-01, 5.7D-01, -7.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.359239 6 C s 40 -0.266366 2 N px
36 -0.242746 2 N px 257 -0.243719 10 C px
256 -0.241499 10 C s 69 0.198289 3 O px
11 0.197217 1 O px 284 -0.191792 11 C pz
198 0.188835 8 C s 65 0.177766 3 O px
Vector 49 Occ=0.000000D+00 E=-1.126128D-01
MO Center= 1.9D-01, -5.4D-01, 3.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.497228 8 C s 256 -0.389789 10 C s
159 0.354454 6 C s 130 -0.303504 5 C s
257 -0.227873 10 C px 131 -0.202855 5 C px
259 -0.201263 10 C pz 197 -0.196243 8 C pz
252 -0.189541 10 C s 129 0.173338 5 C pz
Vector 50 Occ=0.000000D+00 E=-4.515808D-02
MO Center= 7.0D-02, -5.1D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.285202 5 C px 255 -0.278529 10 C pz
259 -0.271860 10 C pz 43 0.244115 2 N s
133 -0.230710 5 C pz 162 0.224262 6 C pz
127 0.221043 5 C px 104 0.219471 4 C pz
159 0.217472 6 C s 311 -0.215589 12 N px
Vector 51 Occ=0.000000D+00 E=-3.546861D-02
MO Center= 3.9D-01, 6.2D-01, 2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.372277 8 C s 101 1.040296 4 C s
159 -0.952184 6 C s 130 -0.896462 5 C s
102 0.717135 4 C px 259 -0.688245 10 C pz
256 -0.648983 10 C s 314 0.618206 12 N s
257 -0.467659 10 C px 178 0.458929 7 H s
Vector 52 Occ=0.000000D+00 E=-1.051190D-02
MO Center= 1.0D+00, 2.3D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.363240 15 H s 178 1.969590 7 H s
132 -1.759308 5 C py 43 -1.414099 2 N s
160 -1.046818 6 C px 104 -0.988049 4 C pz
103 0.952481 4 C py 162 -0.938197 6 C pz
102 -0.794186 4 C px 130 -0.684080 5 C s
Vector 53 Occ=0.000000D+00 E= 1.511270D-02
MO Center= 6.0D-01, 7.8D-01, 5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.577338 2 N s 101 -2.471807 4 C s
103 -2.477656 4 C py 314 2.149506 12 N s
178 2.136831 7 H s 130 -1.888128 5 C s
104 1.347461 4 C pz 285 -1.263254 11 C s
72 -1.148845 3 O s 257 1.116644 10 C px
Vector 54 Occ=0.000000D+00 E= 1.697637D-02
MO Center= 9.0D-01, 8.4D-01, 6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.320060 6 C s 101 -3.758892 4 C s
391 -2.964754 15 H s 178 2.812817 7 H s
103 -2.762895 4 C py 132 2.761819 5 C py
314 -2.145760 12 N s 160 -2.017855 6 C px
162 -1.889056 6 C pz 43 1.795087 2 N s
Vector 55 Occ=0.000000D+00 E= 2.625546D-02
MO Center= 6.4D-01, 1.1D+00, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -3.566705 15 H s 178 3.453944 7 H s
159 3.057986 6 C s 132 2.684829 5 C py
256 -2.547816 10 C s 257 -2.369047 10 C px
198 2.355497 8 C s 160 -2.215597 6 C px
43 -1.539891 2 N s 161 -1.511165 6 C py
Vector 56 Occ=0.000000D+00 E= 3.843383D-02
MO Center= 3.5D-01, 8.5D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.525143 5 C pz 161 -1.373225 6 C py
199 -1.295915 8 C px 256 -1.243062 10 C s
101 1.215687 4 C s 257 -1.147427 10 C px
198 1.129760 8 C s 14 0.938539 1 O s
72 0.813427 3 O s 372 -0.780754 14 O s
Vector 57 Occ=0.000000D+00 E= 5.401427D-02
MO Center= 3.2D-02, -1.9D-01, 3.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.074187 8 C s 130 -9.059010 5 C s
258 -4.746459 10 C py 256 -3.458737 10 C s
103 -3.436082 4 C py 104 3.318217 4 C pz
287 3.320561 11 C py 43 3.165438 2 N s
161 3.026981 6 C py 102 2.757099 4 C px
Vector 58 Occ=0.000000D+00 E= 5.517960D-02
MO Center= -6.1D-01, 1.9D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.198614 6 C s 178 -2.364362 7 H s
43 -2.225034 2 N s 101 -2.026422 4 C s
14 1.996913 1 O s 391 1.908908 15 H s
161 1.608796 6 C py 199 1.598953 8 C px
131 -1.552643 5 C px 314 -1.533246 12 N s
Vector 59 Occ=0.000000D+00 E= 6.511112D-02
MO Center= 1.5D+00, 3.4D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.620728 4 C s 159 -10.205352 6 C s
198 7.615087 8 C s 133 4.065560 5 C pz
104 3.915182 4 C pz 131 3.897509 5 C px
199 -3.624146 8 C px 102 3.538063 4 C px
314 -3.180503 12 N s 130 -3.136216 5 C s
Vector 60 Occ=0.000000D+00 E= 7.126405D-02
MO Center= 3.6D-01, 4.2D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.358572 8 C s 256 -7.306892 10 C s
130 -6.906115 5 C s 259 -4.992944 10 C pz
257 -4.422757 10 C px 287 3.792107 11 C py
101 3.438634 4 C s 199 -2.782320 8 C px
285 -2.541036 11 C s 102 2.475823 4 C px
Vector 61 Occ=0.000000D+00 E= 7.931640D-02
MO Center= 4.5D-01, 6.5D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.656394 6 C s 43 -3.295288 2 N s
256 -2.773887 10 C s 161 -2.324232 6 C py
201 -2.314479 8 C pz 102 -2.138763 4 C px
200 -2.113823 8 C py 257 -2.069579 10 C px
72 1.855353 3 O s 14 1.795091 1 O s
Vector 62 Occ=0.000000D+00 E= 9.882205D-02
MO Center= 1.9D-01, 1.1D+00, 5.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.356322 6 C s 132 6.378844 5 C py
391 -5.955920 15 H s 257 -4.616886 10 C px
314 -4.393457 12 N s 287 3.714577 11 C py
201 -3.211816 8 C pz 160 2.974687 6 C px
199 -2.946897 8 C px 286 2.959680 11 C px
Vector 63 Occ=0.000000D+00 E= 1.002750D-01
MO Center= 9.6D-01, 1.0D+00, 6.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.191252 6 C s 256 -8.103626 10 C s
200 -6.326342 8 C py 257 -5.984876 10 C px
178 5.249405 7 H s 259 -4.195937 10 C pz
104 -4.133017 4 C pz 43 -4.003504 2 N s
162 -3.830002 6 C pz 287 3.625086 11 C py
Vector 64 Occ=0.000000D+00 E= 1.030246D-01
MO Center= 9.9D-01, 6.6D-01, 7.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.631968 4 C s 178 -3.270420 7 H s
198 3.254532 8 C s 133 3.000154 5 C pz
131 2.817692 5 C px 200 -2.733538 8 C py
391 -2.358085 15 H s 287 2.056548 11 C py
227 -1.922523 9 O s 259 1.657158 10 C pz
Vector 65 Occ=0.000000D+00 E= 1.125572D-01
MO Center= -9.0D-02, -4.2D-01, 9.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.486644 6 C s 101 -8.242889 4 C s
198 -6.875983 8 C s 103 -5.052852 4 C py
43 4.479683 2 N s 102 -3.859284 4 C px
130 3.804391 5 C s 200 -3.559653 8 C py
372 3.226579 14 O s 133 -3.143625 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.192365D-01
MO Center= 5.8D-01, 5.9D-01, 7.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -11.452063 10 C s 198 11.233514 8 C s
259 -8.620068 10 C pz 314 7.601748 12 N s
257 -6.999291 10 C px 133 5.661193 5 C pz
101 5.231986 4 C s 200 -5.230018 8 C py
287 5.208566 11 C py 162 -5.160190 6 C pz
Vector 67 Occ=0.000000D+00 E= 1.222294D-01
MO Center= 3.4D-01, 3.9D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 3.995276 10 C px 256 3.732546 10 C s
178 -3.701204 7 H s 132 -3.367056 5 C py
259 3.354846 10 C pz 161 3.019550 6 C py
200 2.988463 8 C py 314 -2.893282 12 N s
288 -2.754369 11 C pz 343 2.608772 13 O s
Vector 68 Occ=0.000000D+00 E= 1.248040D-01
MO Center= 4.2D-02, 3.9D-01, 1.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.405291 4 C s 198 8.495384 8 C s
256 -7.589200 10 C s 259 -6.952368 10 C pz
102 5.189185 4 C px 103 5.157200 4 C py
131 5.015567 5 C px 200 -4.396695 8 C py
159 -4.225113 6 C s 286 -4.067051 11 C px
Vector 69 Occ=0.000000D+00 E= 1.301918D-01
MO Center= 3.8D-01, 3.8D-01, 6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -18.272395 8 C s 159 16.908842 6 C s
101 -14.661576 4 C s 130 13.065536 5 C s
103 -8.719161 4 C py 43 8.507157 2 N s
314 -7.176013 12 N s 258 -5.220269 10 C py
133 -4.622783 5 C pz 131 -4.276980 5 C px
Vector 70 Occ=0.000000D+00 E= 1.333545D-01
MO Center= 8.5D-01, 1.7D+00, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.710399 6 C s 132 11.931114 5 C py
101 -10.189425 4 C s 391 -9.285092 15 H s
160 -8.802804 6 C px 178 8.150949 7 H s
102 -5.677886 4 C px 256 -5.477212 10 C s
198 5.289758 8 C s 103 -5.177874 4 C py
Vector 71 Occ=0.000000D+00 E= 1.347797D-01
MO Center= 2.3D-01, 2.6D-02, 5.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 5.967170 6 C py 198 4.611008 8 C s
130 -4.542393 5 C s 43 4.304482 2 N s
201 3.477189 8 C pz 199 3.413044 8 C px
160 -3.391817 6 C px 286 3.180454 11 C px
72 -2.933321 3 O s 101 -2.922088 4 C s
Vector 72 Occ=0.000000D+00 E= 1.454564D-01
MO Center= 1.5D-01, 2.6D-01, 6.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.807243 6 C s 256 -15.573816 10 C s
101 -14.575049 4 C s 198 8.305224 8 C s
314 7.125624 12 N s 257 -6.927991 10 C px
200 -6.696957 8 C py 130 -6.054211 5 C s
131 -5.493573 5 C px 285 -5.021482 11 C s
Vector 73 Occ=0.000000D+00 E= 1.545186D-01
MO Center= 2.4D-01, 7.6D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.393474 6 C s 256 -16.904909 10 C s
198 15.065433 8 C s 200 -10.963500 8 C py
257 -9.118407 10 C px 199 -8.815576 8 C px
130 -7.067637 5 C s 201 -6.799607 8 C pz
131 -5.637037 5 C px 101 -5.277836 4 C s
Vector 74 Occ=0.000000D+00 E= 1.602561D-01
MO Center= 2.6D-01, 4.7D-01, -1.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.181671 6 C s 200 -9.703669 8 C py
256 -8.871094 10 C s 257 -8.839700 10 C px
201 -7.532817 8 C pz 72 6.135642 3 O s
45 -5.387905 2 N py 161 -5.143065 6 C py
104 4.876128 4 C pz 130 4.195114 5 C s
Vector 75 Occ=0.000000D+00 E= 1.646583D-01
MO Center= 2.3D-02, -3.8D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.725639 10 C s 159 -10.249939 6 C s
198 -8.965575 8 C s 199 8.675073 8 C px
200 8.578725 8 C py 43 -6.903223 2 N s
314 -6.798067 12 N s 285 6.262031 11 C s
372 5.683733 14 O s 161 5.552197 6 C py
Vector 76 Occ=0.000000D+00 E= 1.697290D-01
MO Center= -2.2D-01, 5.7D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.609799 4 C s 43 19.413303 2 N s
103 -17.397956 4 C py 257 17.125080 10 C px
198 -15.070448 8 C s 256 13.182560 10 C s
259 11.152519 10 C pz 133 -11.048215 5 C pz
131 -10.401755 5 C px 161 9.296269 6 C py
Vector 77 Occ=0.000000D+00 E= 1.760808D-01
MO Center= -1.6D-01, -1.3D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -19.897832 6 C s 101 18.180024 4 C s
104 12.801243 4 C pz 131 12.552990 5 C px
314 12.502186 12 N s 43 9.590270 2 N s
133 9.090196 5 C pz 160 7.904191 6 C px
161 -7.425235 6 C py 258 6.135857 10 C py
Vector 78 Occ=0.000000D+00 E= 1.834712D-01
MO Center= -3.6D-01, -8.8D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 50.463227 8 C s 130 -34.846998 5 C s
256 -17.944419 10 C s 257 -13.029512 10 C px
104 12.801140 4 C pz 43 11.896508 2 N s
259 -11.203762 10 C pz 101 10.429079 4 C s
287 8.698095 11 C py 285 -8.399765 11 C s
Vector 79 Occ=0.000000D+00 E= 1.867582D-01
MO Center= 1.3D-01, -3.6D-02, -3.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 30.879000 8 C s 130 -23.053627 5 C s
314 -15.533025 12 N s 101 13.278215 4 C s
258 -13.137858 10 C py 159 -11.838000 6 C s
287 9.657352 11 C py 257 -7.910922 10 C px
343 6.568279 13 O s 104 6.313632 4 C pz
Vector 80 Occ=0.000000D+00 E= 1.921757D-01
MO Center= 3.7D-01, 2.9D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 63.999594 6 C s 101 -48.611467 4 C s
131 -24.648934 5 C px 103 -20.310764 4 C py
104 -19.622658 4 C pz 133 -16.526318 5 C pz
161 15.445816 6 C py 160 -14.894967 6 C px
256 -14.852109 10 C s 130 -14.258576 5 C s
Vector 81 Occ=0.000000D+00 E= 1.992141D-01
MO Center= -3.9D-02, 2.9D-01, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.808245 8 C s 130 -16.033130 5 C s
161 15.467048 6 C py 133 -11.178019 5 C pz
101 -10.429755 4 C s 131 -10.014924 5 C px
200 9.023700 8 C py 160 -8.737495 6 C px
314 6.505174 12 N s 159 6.081520 6 C s
Vector 82 Occ=0.000000D+00 E= 2.004082D-01
MO Center= 1.7D-01, 6.0D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.641703 6 C s 198 32.758951 8 C s
130 -21.364858 5 C s 101 -18.846412 4 C s
256 -16.258187 10 C s 131 -14.814537 5 C px
257 -13.816652 10 C px 161 12.365277 6 C py
133 -11.248096 5 C pz 259 -9.108336 10 C pz
Vector 83 Occ=0.000000D+00 E= 2.057706D-01
MO Center= 9.6D-01, -1.7D-02, 5.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 40.097907 6 C py 130 -30.674938 5 C s
198 30.725126 8 C s 200 28.085331 8 C py
256 27.206609 10 C s 257 22.269989 10 C px
131 -19.771676 5 C px 133 -17.741639 5 C pz
160 -17.686014 6 C px 201 17.275154 8 C pz
Vector 84 Occ=0.000000D+00 E= 2.100461D-01
MO Center= -7.1D-01, 2.9D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.010305 8 C s 130 -18.137324 5 C s
161 15.255583 6 C py 131 -11.236697 5 C px
43 10.745297 2 N s 200 8.209024 8 C py
101 -7.860472 4 C s 201 6.780881 8 C pz
259 -5.975885 10 C pz 160 -5.823901 6 C px
Vector 85 Occ=0.000000D+00 E= 2.210464D-01
MO Center= 3.1D-02, -9.0D-01, 9.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.021463 10 C s 257 16.626616 10 C px
259 14.004287 10 C pz 314 -12.163887 12 N s
161 11.887785 6 C py 200 11.214056 8 C py
103 -8.479590 4 C py 343 8.232306 13 O s
159 -8.112286 6 C s 315 -7.746067 12 N px
Vector 86 Occ=0.000000D+00 E= 2.338119D-01
MO Center= -2.1D-01, 5.1D-03, 2.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.658648 6 C s 101 -22.632011 4 C s
198 -13.922915 8 C s 256 -13.383635 10 C s
130 11.586520 5 C s 200 -9.607524 8 C py
102 -9.446187 4 C px 257 -9.399976 10 C px
161 -9.146080 6 C py 104 -8.436368 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.445683D-01
MO Center= -6.9D-01, 6.6D-01, -8.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 17.501407 6 C py 256 16.151855 10 C s
101 -14.994292 4 C s 131 -14.722708 5 C px
133 -14.414689 5 C pz 287 -12.179456 11 C py
257 11.594158 10 C px 200 11.427435 8 C py
314 -9.568606 12 N s 199 7.315802 8 C px
Vector 88 Occ=0.000000D+00 E= 2.463233D-01
MO Center= 1.9D-02, 9.7D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.504916 6 C s 101 -33.520780 4 C s
43 16.082912 2 N s 131 -13.747130 5 C px
133 -12.763892 5 C pz 103 -11.504452 4 C py
161 8.852344 6 C py 102 -8.031271 4 C px
160 -7.680920 6 C px 256 -7.346462 10 C s
Vector 89 Occ=0.000000D+00 E= 2.513867D-01
MO Center= -2.0D-01, -2.4D-01, -6.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.720207 6 C s 256 -28.052167 10 C s
198 17.365775 8 C s 257 -17.334588 10 C px
101 -14.411367 4 C s 200 -12.851570 8 C py
287 11.024195 11 C py 132 9.202441 5 C py
259 -8.886710 10 C pz 130 -8.616041 5 C s
Vector 90 Occ=0.000000D+00 E= 2.590414D-01
MO Center= -2.6D-01, 1.2D+00, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.404163 12 N s 132 -10.239512 5 C py
256 -10.210990 10 C s 159 8.393519 6 C s
391 7.903321 15 H s 101 -7.044581 4 C s
198 -6.200311 8 C s 43 6.091365 2 N s
259 -5.992191 10 C pz 285 -5.996352 11 C s
Vector 91 Occ=0.000000D+00 E= 2.674958D-01
MO Center= 1.6D+00, -8.1D-01, 6.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.370227 8 C s 159 15.474931 6 C s
130 -14.931104 5 C s 101 -11.495811 4 C s
161 10.519229 6 C py 131 -10.119083 5 C px
133 -6.844085 5 C pz 259 -6.268579 10 C pz
317 6.283814 12 N pz 160 -5.881663 6 C px
Vector 92 Occ=0.000000D+00 E= 2.758497D-01
MO Center= -3.7D-01, 4.3D-01, -2.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -17.960542 10 C px 101 17.783827 4 C s
256 -16.983552 10 C s 161 -16.130116 6 C py
133 15.023744 5 C pz 200 -15.044116 8 C py
103 13.084828 4 C py 131 12.711910 5 C px
259 -11.044662 10 C pz 199 -9.034946 8 C px
Vector 93 Occ=0.000000D+00 E= 2.829248D-01
MO Center= 2.4D-02, 4.9D-01, -3.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 16.373607 10 C s 161 15.040583 6 C py
259 14.397971 10 C pz 314 -13.726922 12 N s
131 -12.250631 5 C px 103 -12.093769 4 C py
133 -10.160752 5 C pz 200 9.752899 8 C py
258 -8.766310 10 C py 257 8.049612 10 C px
Vector 94 Occ=0.000000D+00 E= 2.898701D-01
MO Center= 6.5D-01, -4.3D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 13.497006 8 C py 160 -12.064051 6 C px
103 -9.036310 4 C py 130 -7.938090 5 C s
101 -7.489686 4 C s 258 -7.053220 10 C py
43 6.569894 2 N s 257 6.207181 10 C px
132 6.126509 5 C py 198 5.935591 8 C s
Vector 95 Occ=0.000000D+00 E= 2.936696D-01
MO Center= -1.5D-01, 2.5D-01, 5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 23.896333 6 C py 130 -16.240470 5 C s
133 -14.847925 5 C pz 256 14.748375 10 C s
200 14.607004 8 C py 198 13.347710 8 C s
131 -12.393982 5 C px 160 -10.981765 6 C px
257 10.791052 10 C px 101 -9.448081 4 C s
Vector 96 Occ=0.000000D+00 E= 2.967740D-01
MO Center= 4.5D-01, -2.7D-01, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.712042 6 C s 104 9.519052 4 C pz
101 8.003137 4 C s 160 5.947083 6 C px
131 5.510324 5 C px 43 4.980544 2 N s
162 4.863854 6 C pz 46 -4.566227 2 N pz
314 4.508271 12 N s 178 -4.120730 7 H s
Vector 97 Occ=0.000000D+00 E= 3.010303D-01
MO Center= -2.8D-02, 7.1D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.854636 12 N s 159 6.520642 6 C s
256 -5.725065 10 C s 287 5.679835 11 C py
101 -4.905238 4 C s 198 -4.824800 8 C s
130 4.265144 5 C s 160 -4.285131 6 C px
194 -4.273850 8 C s 200 -4.189577 8 C py
Vector 98 Occ=0.000000D+00 E= 3.062057D-01
MO Center= -7.0D-01, 5.4D-01, -6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.106988 8 C s 101 23.726904 4 C s
159 -21.116446 6 C s 130 -15.810838 5 C s
103 14.763835 4 C py 102 11.899243 4 C px
45 -9.504964 2 N py 257 -8.793804 10 C px
44 -8.140729 2 N px 259 -7.952781 10 C pz
Vector 99 Occ=0.000000D+00 E= 3.114053D-01
MO Center= -1.9D-01, -3.4D-01, 2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.408836 8 C s 130 -18.136872 5 C s
161 13.120188 6 C py 314 10.130951 12 N s
102 9.122431 4 C px 200 8.619191 8 C py
43 -8.285302 2 N s 159 -7.611050 6 C s
131 -7.071390 5 C px 287 6.777152 11 C py
Vector 100 Occ=0.000000D+00 E= 3.184292D-01
MO Center= 9.8D-02, 8.2D-02, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.004320 4 C s 159 -38.646033 6 C s
131 21.341665 5 C px 161 -17.278056 6 C py
104 16.841791 4 C pz 133 15.998239 5 C pz
103 11.846010 4 C py 160 10.096847 6 C px
287 8.593617 11 C py 257 -8.535831 10 C px
Vector 101 Occ=0.000000D+00 E= 3.273555D-01
MO Center= 5.9D-01, -7.3D-01, 6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.173330 8 C s 159 28.053033 6 C s
130 -22.440101 5 C s 101 -16.734204 4 C s
256 -14.985752 10 C s 160 -12.879375 6 C px
161 11.605167 6 C py 131 -11.396877 5 C px
132 10.496790 5 C py 257 -9.315623 10 C px
Vector 102 Occ=0.000000D+00 E= 3.359209D-01
MO Center= 5.2D-01, -1.2D-01, -1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.297775 6 C s 101 -13.921757 4 C s
198 13.334333 8 C s 130 -11.450758 5 C s
131 -11.432051 5 C px 161 8.924212 6 C py
103 -8.437022 4 C py 104 -7.170009 4 C pz
133 -7.202952 5 C pz 259 -6.646943 10 C pz
Vector 103 Occ=0.000000D+00 E= 3.391472D-01
MO Center= 2.6D-03, 6.7D-01, 7.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.646379 6 C s 101 -11.063758 4 C s
287 -8.950563 11 C py 288 8.428415 11 C pz
45 -7.865214 2 N py 259 -7.341880 10 C pz
132 6.094953 5 C py 258 5.814962 10 C py
103 5.314166 4 C py 257 -5.309097 10 C px
Vector 104 Occ=0.000000D+00 E= 3.399907D-01
MO Center= 1.0D+00, -6.7D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -7.413234 8 C pz 259 7.139076 10 C pz
104 6.981871 4 C pz 288 -6.547568 11 C pz
159 -6.107505 6 C s 199 -5.690920 8 C px
317 -5.701986 12 N pz 101 5.424415 4 C s
161 -5.211614 6 C py 198 4.963951 8 C s
Vector 105 Occ=0.000000D+00 E= 3.495600D-01
MO Center= -1.5D-01, -5.6D-01, 1.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 45.362778 6 C s 101 -25.628383 4 C s
256 -16.259853 10 C s 257 -16.121994 10 C px
103 -10.620367 4 C py 131 -10.363485 5 C px
132 10.166012 5 C py 102 -9.721318 4 C px
104 -9.398079 4 C pz 315 9.024326 12 N px
Vector 106 Occ=0.000000D+00 E= 3.564060D-01
MO Center= -1.9D-02, -1.7D+00, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.244471 6 C s 257 -16.637100 10 C px
101 -15.907028 4 C s 256 -15.481187 10 C s
198 14.598143 8 C s 130 -10.910411 5 C s
104 -10.553981 4 C pz 259 -8.720448 10 C pz
288 7.942570 11 C pz 131 -7.162977 5 C px
Vector 107 Occ=0.000000D+00 E= 3.626777D-01
MO Center= 1.1D-02, -6.7D-01, -2.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 31.072079 10 C s 257 24.284800 10 C px
200 20.913446 8 C py 259 19.469858 10 C pz
198 -18.116586 8 C s 103 -17.736277 4 C py
101 -14.564024 4 C s 161 13.837574 6 C py
199 13.164764 8 C px 201 10.743519 8 C pz
Vector 108 Occ=0.000000D+00 E= 3.766440D-01
MO Center= 1.5D-01, 7.3D-01, -1.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -14.323365 10 C s 43 14.250447 2 N s
101 12.645628 4 C s 257 -11.845825 10 C px
161 -11.629725 6 C py 200 -10.547623 8 C py
104 8.274918 4 C pz 131 8.073073 5 C px
133 8.104899 5 C pz 201 -8.048223 8 C pz
Vector 109 Occ=0.000000D+00 E= 3.808421D-01
MO Center= 2.0D-01, -9.1D-01, 5.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.643281 8 C s 101 21.057002 4 C s
256 -14.147453 10 C s 159 -13.819061 6 C s
130 -12.189120 5 C s 104 11.521984 4 C pz
257 -11.148186 10 C px 133 10.554808 5 C pz
131 9.373379 5 C px 102 9.047694 4 C px
Vector 110 Occ=0.000000D+00 E= 3.853961D-01
MO Center= 4.6D-02, -7.9D-01, 5.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 25.134816 12 N s 198 -22.566932 8 C s
43 -17.500262 2 N s 200 -17.243727 8 C py
130 17.092465 5 C s 161 -12.448910 6 C py
258 10.659904 10 C py 372 -10.648461 14 O s
256 -10.562583 10 C s 132 -9.541729 5 C py
Vector 111 Occ=0.000000D+00 E= 3.870067D-01
MO Center= -3.1D-01, -5.7D-01, 1.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.136098 4 C s 161 -12.193746 6 C py
131 11.139605 5 C px 133 10.630033 5 C pz
159 -10.492013 6 C s 256 -9.795190 10 C s
314 -9.114054 12 N s 199 -7.998275 8 C px
198 7.414674 8 C s 104 7.051962 4 C pz
Vector 112 Occ=0.000000D+00 E= 3.951408D-01
MO Center= 3.0D-01, -1.1D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 23.533261 12 N s 198 20.129706 8 C s
130 -14.683880 5 C s 256 -11.925347 10 C s
259 -11.791236 10 C pz 343 -11.743599 13 O s
258 6.347321 10 C py 199 -5.527847 8 C px
317 5.419804 12 N pz 285 -5.138833 11 C s
Vector 113 Occ=0.000000D+00 E= 4.018327D-01
MO Center= -3.6D-01, 8.7D-01, -4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.076596 2 N s 101 -14.816410 4 C s
14 -11.647465 1 O s 133 -9.357004 5 C pz
161 9.238913 6 C py 159 7.966734 6 C s
131 -7.813867 5 C px 287 -7.252560 11 C py
314 7.008618 12 N s 281 -6.020668 11 C s
Vector 114 Occ=0.000000D+00 E= 4.168367D-01
MO Center= 1.5D-01, 6.8D-01, -7.5D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 44.444906 6 C s 43 28.746311 2 N s
101 -27.593318 4 C s 256 -26.415319 10 C s
314 25.702007 12 N s 200 -14.391163 8 C py
72 -11.265339 3 O s 259 -10.895294 10 C pz
103 -9.929201 4 C py 257 -8.969117 10 C px
Vector 115 Occ=0.000000D+00 E= 4.279050D-01
MO Center= 4.2D-01, 5.7D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.451129 6 C s 256 -12.391153 10 C s
101 -12.036234 4 C s 257 -8.548890 10 C px
194 -8.472092 8 C s 200 -7.128897 8 C py
372 6.659721 14 O s 72 -4.830133 3 O s
315 4.527082 12 N px 97 -4.445871 4 C s
Vector 116 Occ=0.000000D+00 E= 4.325231D-01
MO Center= 8.1D-02, -4.3D-01, 7.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.468664 6 C s 101 -17.117278 4 C s
131 -11.258494 5 C px 281 -9.739070 11 C s
103 -8.370395 4 C py 133 -8.307337 5 C pz
372 -8.154520 14 O s 198 7.769041 8 C s
161 7.191920 6 C py 256 -6.874596 10 C s
Vector 117 Occ=0.000000D+00 E= 4.424632D-01
MO Center= 1.4D-01, 5.4D-01, 5.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.947803 6 C s 198 7.894517 8 C s
281 7.685460 11 C s 126 7.128679 5 C s
155 -5.883101 6 C s 101 -4.701253 4 C s
343 4.683578 13 O s 288 4.145055 11 C pz
104 -3.973928 4 C pz 103 3.916962 4 C py
Vector 118 Occ=0.000000D+00 E= 4.707766D-01
MO Center= 3.9D-01, 6.9D-01, 4.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.073129 2 N s 252 13.340025 10 C s
256 10.657102 10 C s 198 -10.431861 8 C s
97 -9.129528 4 C s 257 8.485536 10 C px
14 -8.311883 1 O s 200 7.758125 8 C py
199 6.933747 8 C px 126 -6.556125 5 C s
Vector 119 Occ=0.000000D+00 E= 4.839437D-01
MO Center= -6.0D-02, 1.1D+00, -9.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.623970 3 O s 14 -13.732755 1 O s
45 -12.368510 2 N py 198 11.690883 8 C s
101 11.020038 4 C s 314 -9.807163 12 N s
103 9.692439 4 C py 257 -8.353359 10 C px
46 -8.093977 2 N pz 252 -7.348621 10 C s
Vector 120 Occ=0.000000D+00 E= 4.888355D-01
MO Center= -1.6D-01, -2.7D-01, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 17.967641 13 O s 159 -14.790012 6 C s
314 -11.826619 12 N s 72 11.632787 3 O s
372 -10.526388 14 O s 315 -10.356993 12 N px
317 -10.266143 12 N pz 43 -9.115569 2 N s
256 9.122803 10 C s 101 7.835645 4 C s
Vector 121 Occ=0.000000D+00 E= 5.011503D-01
MO Center= -2.4D-02, 7.0D-01, 3.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.177364 3 O s 45 -13.732134 2 N py
343 -13.418562 13 O s 103 13.105992 4 C py
14 -12.049016 1 O s 256 -9.669569 10 C s
259 -9.612034 10 C pz 101 9.557739 4 C s
372 9.349418 14 O s 257 -8.802364 10 C px
Vector 122 Occ=0.000000D+00 E= 5.042602D-01
MO Center= 2.2D-01, -6.1D-02, 3.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.915773 6 C s 161 -8.496058 6 C py
372 -8.257292 14 O s 198 -8.206422 8 C s
256 -8.064928 10 C s 314 7.601131 12 N s
101 -6.182453 4 C s 200 -5.709743 8 C py
43 5.336249 2 N s 72 -5.229862 3 O s
Vector 123 Occ=0.000000D+00 E= 5.139258D-01
MO Center= -4.6D-01, -4.2D-01, -1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.762582 6 C s 198 17.004230 8 C s
372 16.273407 14 O s 130 -13.859953 5 C s
256 -11.645356 10 C s 101 -11.376148 4 C s
317 9.889988 12 N pz 343 -9.831512 13 O s
257 -9.746667 10 C px 315 9.688777 12 N px
Vector 124 Occ=0.000000D+00 E= 5.172806D-01
MO Center= 2.6D-01, 8.9D-01, 3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.507269 6 C s 103 -12.259502 4 C py
101 -11.335954 4 C s 72 -11.068668 3 O s
45 10.233095 2 N py 314 -9.937589 12 N s
343 8.506073 13 O s 14 7.968023 1 O s
97 -7.318305 4 C s 259 6.889765 10 C pz
Vector 125 Occ=0.000000D+00 E= 5.378225D-01
MO Center= 1.1D-01, 2.0D-01, 2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.275539 10 C s 257 17.409629 10 C px
198 -15.744993 8 C s 159 -14.477402 6 C s
259 12.129187 10 C pz 343 10.635989 13 O s
126 -10.255276 5 C s 200 9.840439 8 C py
161 9.609312 6 C py 281 8.395083 11 C s
Vector 126 Occ=0.000000D+00 E= 5.409881D-01
MO Center= -3.2D-01, 1.8D-02, -2.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.945408 8 C s 130 -13.788220 5 C s
159 -12.825083 6 C s 14 -12.003387 1 O s
101 10.975778 4 C s 45 -10.697082 2 N py
43 9.361361 2 N s 155 9.250611 6 C s
281 8.901877 11 C s 72 7.811274 3 O s
Vector 127 Occ=0.000000D+00 E= 5.452943D-01
MO Center= 1.2D-01, 3.9D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.215129 2 N s 198 -9.499067 8 C s
72 -8.929129 3 O s 257 7.432330 10 C px
103 -7.081787 4 C py 372 -6.937582 14 O s
252 -6.558163 10 C s 130 5.657878 5 C s
101 -5.572542 4 C s 259 5.458696 10 C pz
Vector 128 Occ=0.000000D+00 E= 5.563943D-01
MO Center= 3.2D-01, 6.8D-01, 3.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.471610 6 C s 97 -12.570735 4 C s
43 12.446090 2 N s 161 11.463522 6 C py
257 8.914584 10 C px 256 8.742305 10 C s
130 -8.694916 5 C s 200 8.630518 8 C py
126 8.466536 5 C s 198 8.064343 8 C s
Vector 129 Occ=0.000000D+00 E= 5.588958D-01
MO Center= -3.1D-01, -2.6D-01, -4.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 24.635759 8 C s 130 -19.929543 5 C s
161 11.476545 6 C py 43 11.144173 2 N s
343 -10.861517 13 O s 372 10.820521 14 O s
317 9.884723 12 N pz 14 -8.303708 1 O s
200 7.875024 8 C py 259 -7.736852 10 C pz
Vector 130 Occ=0.000000D+00 E= 5.716605D-01
MO Center= 5.6D-01, 8.8D-01, 7.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.370270 10 C s 161 9.256875 6 C py
257 7.460556 10 C px 200 7.370035 8 C py
259 6.679143 10 C pz 199 6.423258 8 C px
133 -6.334126 5 C pz 287 -6.074793 11 C py
159 -5.354122 6 C s 160 -5.209360 6 C px
Vector 131 Occ=0.000000D+00 E= 5.883274D-01
MO Center= -1.9D-01, 8.2D-01, 2.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.363704 2 N s 159 11.577610 6 C s
256 -7.604391 10 C s 97 -7.133282 4 C s
103 -6.671919 4 C py 132 6.500390 5 C py
14 -6.176471 1 O s 252 -5.299406 10 C s
257 -5.194532 10 C px 101 -5.096636 4 C s
Vector 132 Occ=0.000000D+00 E= 5.927297D-01
MO Center= 8.0D-01, 9.1D-02, 4.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.320101 6 C s 101 -8.368822 4 C s
256 -6.723695 10 C s 200 -5.268273 8 C py
343 4.932984 13 O s 372 -4.022530 14 O s
162 -3.810443 6 C pz 315 -3.637586 12 N px
104 -3.027087 4 C pz 390 2.883547 15 H s
Vector 133 Occ=0.000000D+00 E= 6.046958D-01
MO Center= 4.1D-01, 4.1D-01, 6.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.309879 12 N s 194 8.830043 8 C s
132 -8.192356 5 C py 343 -8.047889 13 O s
126 -7.764985 5 C s 72 7.139682 3 O s
258 7.170493 10 C py 155 -6.779659 6 C s
159 -6.497363 6 C s 198 -6.329754 8 C s
Vector 134 Occ=0.000000D+00 E= 6.180537D-01
MO Center= 4.3D-01, 1.4D-01, 2.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.977245 6 C s 314 11.434509 12 N s
194 11.197512 8 C s 101 -10.980304 4 C s
43 9.775978 2 N s 256 -8.934599 10 C s
343 -6.831337 13 O s 259 -6.512751 10 C pz
155 -6.357708 6 C s 252 -6.021041 10 C s
Vector 135 Occ=0.000000D+00 E= 6.304600D-01
MO Center= 6.7D-01, 8.3D-01, 4.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.410070 5 C s 314 -8.197404 12 N s
198 -7.891149 8 C s 160 5.964612 6 C px
343 5.506676 13 O s 101 4.337921 4 C s
259 4.343950 10 C pz 97 4.240451 4 C s
317 -3.774272 12 N pz 161 -3.715030 6 C py
Vector 136 Occ=0.000000D+00 E= 6.445038D-01
MO Center= 9.2D-01, 1.1D+00, 1.0D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.362072 6 C s 101 -16.036429 4 C s
132 10.382205 5 C py 160 -8.862252 6 C px
155 -8.747375 6 C s 162 -8.396822 6 C pz
256 -8.014618 10 C s 102 -7.727084 4 C px
103 -7.589398 4 C py 104 -7.269234 4 C pz
Vector 137 Occ=0.000000D+00 E= 6.555494D-01
MO Center= 1.2D-01, -5.3D-03, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.783651 12 N s 252 -9.024398 10 C s
256 -6.708600 10 C s 343 -6.598009 13 O s
132 -6.033121 5 C py 103 5.479987 4 C py
97 -4.791064 4 C s 131 4.195510 5 C px
254 4.020457 10 C py 101 3.865883 4 C s
Vector 138 Occ=0.000000D+00 E= 6.664397D-01
MO Center= 1.2D+00, 7.1D-02, 8.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.777488 8 C s 43 9.549592 2 N s
194 9.376832 8 C s 281 9.423017 11 C s
126 8.731342 5 C s 159 -8.192165 6 C s
130 -7.807672 5 C s 101 6.847358 4 C s
155 -6.539366 6 C s 227 -6.351024 9 O s
Vector 139 Occ=0.000000D+00 E= 6.755472D-01
MO Center= 2.0D-01, 9.3D-01, 1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.510914 4 C s 198 16.871153 8 C s
43 -14.764600 2 N s 130 -10.390709 5 C s
281 -8.251966 11 C s 287 6.942207 11 C py
155 -5.806260 6 C s 314 5.546450 12 N s
14 5.094330 1 O s 256 -4.652378 10 C s
Vector 140 Occ=0.000000D+00 E= 6.960404D-01
MO Center= 3.2D-01, 2.9D-01, 5.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.803328 8 C s 252 -10.384270 10 C s
281 9.459973 11 C s 161 -9.169959 6 C py
126 -8.980248 5 C s 198 -8.034001 8 C s
131 6.482014 5 C px 130 6.394017 5 C s
101 6.014608 4 C s 256 -5.586681 10 C s
Vector 141 Occ=0.000000D+00 E= 7.112122D-01
MO Center= 5.2D-02, 6.5D-01, 2.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.562169 6 C s 101 -16.537277 4 C s
194 -10.729353 8 C s 131 -8.645581 5 C px
97 8.167109 4 C s 130 -7.622655 5 C s
126 -7.543305 5 C s 198 7.326497 8 C s
160 -7.184102 6 C px 161 6.999752 6 C py
Vector 142 Occ=0.000000D+00 E= 7.154192D-01
MO Center= 9.8D-02, -4.3D-02, 4.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.188266 5 C s 97 -12.028355 4 C s
252 -11.548152 10 C s 155 -9.264175 6 C s
101 -8.734359 4 C s 161 7.916235 6 C py
194 7.747384 8 C s 281 7.690405 11 C s
256 7.063233 10 C s 131 -6.215247 5 C px
Vector 143 Occ=0.000000D+00 E= 7.282388D-01
MO Center= 3.3D-01, 2.1D-01, 2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.182562 10 C s 256 14.539467 10 C s
281 -11.322905 11 C s 198 -10.506595 8 C s
314 -10.343810 12 N s 159 -9.811121 6 C s
257 7.063365 10 C px 259 6.407433 10 C pz
155 -6.370473 6 C s 196 6.323479 8 C py
Vector 144 Occ=0.000000D+00 E= 7.463449D-01
MO Center= -3.4D-01, -6.9D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.432201 10 C s 198 -12.278125 8 C s
97 11.273296 4 C s 310 10.074775 12 N s
159 -9.674143 6 C s 257 8.982400 10 C px
281 -8.770990 11 C s 259 7.915266 10 C pz
130 7.248496 5 C s 314 -6.924725 12 N s
Vector 145 Occ=0.000000D+00 E= 7.522878D-01
MO Center= 1.5D-01, 8.6D-01, 9.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.324795 6 C s 39 9.656356 2 N s
101 8.099102 4 C s 198 -7.230131 8 C s
155 7.063791 6 C s 126 -6.836088 5 C s
281 -6.191492 11 C s 130 5.871532 5 C s
310 5.675426 12 N s 161 -5.225694 6 C py
Vector 146 Occ=0.000000D+00 E= 7.771062D-01
MO Center= 1.2D-01, 9.0D-02, 3.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -6.814485 11 C s 194 6.721481 8 C s
314 5.479749 12 N s 310 -5.086228 12 N s
39 -4.890571 2 N s 227 -4.238015 9 O s
126 3.452120 5 C s 256 -2.926111 10 C s
97 2.810856 4 C s 198 2.791850 8 C s
Vector 147 Occ=0.000000D+00 E= 7.792094D-01
MO Center= 5.5D-02, 3.6D-01, 3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 23.757954 11 C s 97 -14.081408 4 C s
252 -9.845881 10 C s 155 -9.407043 6 C s
257 8.355247 10 C px 159 -6.921934 6 C s
256 6.840278 10 C s 99 6.350414 4 C py
43 6.055575 2 N s 194 5.874572 8 C s
Vector 148 Occ=0.000000D+00 E= 7.968321D-01
MO Center= -1.5D-01, 5.0D-02, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 13.694812 10 C s 283 12.853762 11 C py
99 10.240354 4 C py 97 -8.389769 4 C s
198 8.293598 8 C s 253 -6.384655 10 C px
282 -5.133473 11 C px 126 -5.023004 5 C s
257 -4.937625 10 C px 255 -4.822840 10 C pz
Vector 149 Occ=0.000000D+00 E= 8.067472D-01
MO Center= 7.9D-01, 1.3D-03, 4.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.339234 6 C s 198 10.330656 8 C s
97 -9.611452 4 C s 253 -9.406715 10 C px
283 9.160525 11 C py 130 -9.002311 5 C s
101 -8.879519 4 C s 161 7.023802 6 C py
195 -6.940883 8 C px 281 6.713923 11 C s
Vector 150 Occ=0.000000D+00 E= 8.369354D-01
MO Center= -7.2D-01, 1.9D+00, -1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.179407 6 C s 101 -7.973733 4 C s
198 -7.646168 8 C s 102 -6.767022 4 C px
130 4.884220 5 C s 44 4.359995 2 N px
43 3.666616 2 N s 161 -3.393783 6 C py
97 -2.605834 4 C s 283 2.598606 11 C py
Vector 151 Occ=0.000000D+00 E= 8.455898D-01
MO Center= 3.4D-01, -7.4D-01, 3.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.883898 4 C s 198 10.715665 8 C s
256 -9.233330 10 C s 257 -7.788903 10 C px
103 7.706743 4 C py 314 6.745548 12 N s
131 6.413803 5 C px 133 6.176326 5 C pz
159 -6.040984 6 C s 161 -5.519569 6 C py
Vector 152 Occ=0.000000D+00 E= 8.504264D-01
MO Center= 6.9D-02, -1.2D+00, 2.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.082032 6 C s 198 -7.080782 8 C s
252 -6.233201 10 C s 101 -6.184430 4 C s
130 5.430826 5 C s 254 -5.052989 10 C py
281 4.597783 11 C s 104 -4.220053 4 C pz
287 -4.236587 11 C py 196 4.148735 8 C py
Vector 153 Occ=0.000000D+00 E= 8.795507D-01
MO Center= -2.6D-01, -6.0D-01, 1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.350678 4 C s 39 -6.354414 2 N s
252 -6.345223 10 C s 310 6.365136 12 N s
314 -6.081634 12 N s 159 5.759502 6 C s
254 4.387490 10 C py 312 4.347296 12 N py
281 -4.123566 11 C s 101 -3.874330 4 C s
Vector 154 Occ=0.000000D+00 E= 8.833427D-01
MO Center= -5.1D-01, 1.2D+00, -6.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.261420 6 C s 43 14.285237 2 N s
101 -11.033544 4 C s 97 10.169709 4 C s
314 8.067402 12 N s 256 -7.402439 10 C s
14 -5.635886 1 O s 281 -5.527503 11 C s
126 -4.396448 5 C s 252 4.338454 10 C s
Vector 155 Occ=0.000000D+00 E= 8.934648D-01
MO Center= 3.9D-01, 1.6D-01, 2.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.338786 11 C s 126 9.728334 5 C s
97 -9.477042 4 C s 159 -8.902145 6 C s
314 -7.816985 12 N s 194 7.746803 8 C s
155 -7.624417 6 C s 101 7.462983 4 C s
128 -4.427029 5 C py 160 4.431209 6 C px
Vector 156 Occ=0.000000D+00 E= 9.052330D-01
MO Center= 2.4D-01, -2.2D-01, 3.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.026659 12 N s 159 6.248327 6 C s
155 -5.328555 6 C s 126 5.000107 5 C s
256 -4.583505 10 C s 196 4.545345 8 C py
39 -4.237734 2 N s 223 3.963406 9 O s
372 -3.885608 14 O s 343 -3.316199 13 O s
Vector 157 Occ=0.000000D+00 E= 9.396008D-01
MO Center= 2.0D-01, 6.9D-01, 4.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.828727 4 C s 39 -7.883005 2 N s
252 -7.023395 10 C s 283 -6.244930 11 C py
310 5.379151 12 N s 281 -4.875011 11 C s
43 -4.558193 2 N s 100 -4.100005 4 C pz
101 -3.480155 4 C s 68 2.739585 3 O s
Vector 158 Occ=0.000000D+00 E= 9.591446D-01
MO Center= 5.3D-01, -2.1D-01, 6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -18.984858 6 C s 126 17.313080 5 C s
252 -16.908494 10 C s 281 15.517256 11 C s
194 10.090396 8 C s 97 -9.948613 4 C s
128 -7.695790 5 C py 156 7.458714 6 C px
195 -6.112600 8 C px 254 -5.838353 10 C py
Vector 159 Occ=0.000000D+00 E= 9.745883D-01
MO Center= 3.8D-01, 8.5D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.574157 10 C s 155 6.651408 6 C s
126 -5.541174 5 C s 283 4.193499 11 C py
196 -3.868572 8 C py 194 -3.469088 8 C s
72 -3.266624 3 O s 253 -3.024046 10 C px
310 -2.966826 12 N s 158 -2.867089 6 C pz
Vector 160 Occ=0.000000D+00 E= 9.806094D-01
MO Center= 2.2D-01, -2.4D-01, 2.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -15.773152 11 C s 155 14.512872 6 C s
126 -11.824436 5 C s 252 10.795020 10 C s
39 9.218065 2 N s 159 8.667107 6 C s
254 8.543326 10 C py 194 -7.858472 8 C s
128 6.864996 5 C py 100 6.821978 4 C pz
Vector 161 Occ=0.000000D+00 E= 9.934616D-01
MO Center= 1.0D-01, 7.0D-01, 2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.830293 6 C s 198 4.267422 8 C s
256 -4.057796 10 C s 97 3.745632 4 C s
253 -3.758386 10 C px 252 -3.441433 10 C s
310 3.327419 12 N s 195 -3.156585 8 C px
343 -3.167686 13 O s 259 -3.125433 10 C pz
Vector 162 Occ=0.000000D+00 E= 1.034784D+00
MO Center= 1.4D-02, 7.4D-01, -5.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.736126 4 C pz 68 3.275538 3 O s
99 -2.983630 4 C py 43 2.956222 2 N s
281 -2.970072 11 C s 41 -2.844373 2 N py
252 -2.776189 10 C s 10 2.701391 1 O s
314 2.462329 12 N s 42 2.426098 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.045211D+00
MO Center= -1.6D-02, -1.7D+00, 6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.494791 12 N s 343 -5.250871 13 O s
281 4.523922 11 C s 126 4.298193 5 C s
372 -2.985546 14 O s 254 -2.840091 10 C py
312 -2.584010 12 N py 342 2.531083 13 O pz
159 -2.489601 6 C s 198 2.479581 8 C s
Vector 164 Occ=0.000000D+00 E= 1.054151D+00
MO Center= 3.1D-01, 2.1D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.134801 5 C s 252 -4.704888 10 C s
155 -4.521108 6 C s 198 -4.008504 8 C s
227 3.427142 9 O s 195 -3.354332 8 C px
100 -3.269454 4 C pz 223 2.677299 9 O s
156 2.649552 6 C px 256 2.627426 10 C s
Vector 165 Occ=0.000000D+00 E= 1.060321D+00
MO Center= -6.1D-01, 3.9D-01, -7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.349335 6 C s 256 -6.493771 10 C s
281 6.266688 11 C s 257 -5.116856 10 C px
200 -4.737059 8 C py 252 -3.872936 10 C s
198 3.804795 8 C s 254 -3.523375 10 C py
101 -3.434834 4 C s 199 -3.128141 8 C px
Vector 166 Occ=0.000000D+00 E= 1.070859D+00
MO Center= -3.7D-01, 7.2D-01, -5.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.347099 10 C s 198 5.637808 8 C s
194 5.175124 8 C s 159 -4.705087 6 C s
97 -4.420999 4 C s 253 -4.386570 10 C px
283 4.288043 11 C py 130 -3.919869 5 C s
101 3.633957 4 C s 281 -2.945092 11 C s
Vector 167 Occ=0.000000D+00 E= 1.076694D+00
MO Center= -2.4D-01, -6.5D-02, -1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.344729 4 C s 159 -11.548647 6 C s
281 -9.145840 11 C s 133 8.716734 5 C pz
252 8.746528 10 C s 131 8.425740 5 C px
103 8.251028 4 C py 161 -8.255166 6 C py
256 -7.735675 10 C s 314 6.615741 12 N s
Vector 168 Occ=0.000000D+00 E= 1.082403D+00
MO Center= -2.8D-01, 2.0D-01, -8.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.821459 2 N s 159 8.962736 6 C s
72 -8.310740 3 O s 101 -7.282908 4 C s
97 5.944266 4 C s 39 5.512113 2 N s
99 -5.058676 4 C py 314 4.820363 12 N s
343 -4.655689 13 O s 281 -4.201260 11 C s
Vector 169 Occ=0.000000D+00 E= 1.084799D+00
MO Center= 3.2D-01, 1.5D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.003659 2 N s 101 -6.859456 4 C s
159 5.888234 6 C s 281 -5.829786 11 C s
99 -4.412138 4 C py 131 -4.415843 5 C px
72 -4.196743 3 O s 103 -4.074463 4 C py
194 4.058329 8 C s 372 -3.849056 14 O s
Vector 170 Occ=0.000000D+00 E= 1.093164D+00
MO Center= 1.5D-01, 3.0D-01, -2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.206453 4 C s 281 -8.064687 11 C s
126 -6.995269 5 C s 159 -6.159156 6 C s
101 5.824674 4 C s 43 -4.621086 2 N s
99 -4.195325 4 C py 155 4.082707 6 C s
128 3.885090 5 C py 131 3.449499 5 C px
Vector 171 Occ=0.000000D+00 E= 1.099012D+00
MO Center= 4.6D-01, -3.7D-01, -2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.295056 10 C s 97 5.456812 4 C s
257 5.436923 10 C px 199 4.998016 8 C px
161 4.786496 6 C py 259 4.587143 10 C pz
281 -4.563460 11 C s 198 -4.295804 8 C s
99 -3.620985 4 C py 200 3.258055 8 C py
Vector 172 Occ=0.000000D+00 E= 1.109959D+00
MO Center= 5.8D-01, -4.7D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.210356 8 C s 43 8.657469 2 N s
14 -7.064852 1 O s 200 6.025920 8 C py
252 5.233110 10 C s 372 5.248459 14 O s
101 -5.169417 4 C s 198 4.880813 8 C s
103 -4.693044 4 C py 130 -4.306695 5 C s
Vector 173 Occ=0.000000D+00 E= 1.118673D+00
MO Center= -8.5D-01, 1.3D+00, -1.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.733966 6 C s 101 -9.038003 4 C s
131 -5.227007 5 C px 104 -4.730245 4 C pz
252 4.751965 10 C s 281 4.515330 11 C s
126 -4.297822 5 C s 103 -3.495605 4 C py
133 -3.426856 5 C pz 314 -3.322458 12 N s
Vector 174 Occ=0.000000D+00 E= 1.121337D+00
MO Center= 7.9D-03, -1.8D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.389020 4 C s 159 10.968482 6 C s
194 -9.635017 8 C s 198 8.867965 8 C s
101 -6.590997 4 C s 252 6.473107 10 C s
126 -6.010118 5 C s 130 -5.161288 5 C s
256 -4.434787 10 C s 314 4.034118 12 N s
Vector 175 Occ=0.000000D+00 E= 1.133161D+00
MO Center= -2.3D-01, 3.1D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.359680 12 N s 126 -5.652704 5 C s
43 -5.278690 2 N s 155 5.105403 6 C s
372 -4.911933 14 O s 101 4.432809 4 C s
194 -4.379062 8 C s 159 -4.253951 6 C s
343 -4.226763 13 O s 161 -4.092064 6 C py
Vector 176 Occ=0.000000D+00 E= 1.145521D+00
MO Center= 1.6D-01, -5.8D-02, 5.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.779311 8 C s 14 -9.120567 1 O s
343 -7.656771 13 O s 194 7.500603 8 C s
281 7.272079 11 C s 256 -6.950069 10 C s
101 6.775958 4 C s 130 -6.099161 5 C s
97 -5.630186 4 C s 372 5.174675 14 O s
Vector 177 Occ=0.000000D+00 E= 1.151962D+00
MO Center= 1.4D-01, -7.9D-01, 6.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -8.806232 10 C s 126 8.527721 5 C s
72 5.444311 3 O s 194 4.961511 8 C s
128 -3.962956 5 C py 101 -3.787072 4 C s
14 -3.680874 1 O s 159 3.457019 6 C s
254 -3.025935 10 C py 45 -2.980854 2 N py
Vector 178 Occ=0.000000D+00 E= 1.158679D+00
MO Center= -3.4D-01, -3.7D-01, 3.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -10.520331 8 C s 281 9.688995 11 C s
130 9.568340 5 C s 372 -8.700060 14 O s
343 8.139475 13 O s 14 -7.828474 1 O s
126 -6.278840 5 C s 161 -5.851195 6 C py
315 -5.496626 12 N px 317 -5.236314 12 N pz
Vector 179 Occ=0.000000D+00 E= 1.163903D+00
MO Center= -3.0D-01, 5.5D-01, -3.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.800215 6 C s 126 -9.234380 5 C s
198 -8.765174 8 C s 43 -8.562833 2 N s
130 6.522683 5 C s 72 5.817152 3 O s
281 5.610997 11 C s 372 5.423192 14 O s
101 -5.393883 4 C s 97 5.281301 4 C s
Vector 180 Occ=0.000000D+00 E= 1.175074D+00
MO Center= -7.2D-02, -1.0D+00, 2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.488984 4 C s 159 -15.432069 6 C s
314 -12.414297 12 N s 198 11.790140 8 C s
252 -7.424476 10 C s 343 6.746234 13 O s
43 -6.491833 2 N s 130 -6.040089 5 C s
133 5.851615 5 C pz 131 5.133087 5 C px
Vector 181 Occ=0.000000D+00 E= 1.178692D+00
MO Center= -2.0D-01, 1.2D+00, -3.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.742677 2 N s 159 10.353330 6 C s
72 -9.437474 3 O s 101 -7.929939 4 C s
97 7.649052 4 C s 126 -7.418761 5 C s
130 -7.393795 5 C s 103 -7.233902 4 C py
194 -7.204149 8 C s 45 6.472844 2 N py
Vector 182 Occ=0.000000D+00 E= 1.189773D+00
MO Center= 4.7D-01, -8.6D-01, 4.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -8.079696 10 C s 159 7.811922 6 C s
257 -7.527308 10 C px 126 -5.418833 5 C s
198 5.095291 8 C s 201 -4.975875 8 C pz
200 -4.783724 8 C py 14 -4.477143 1 O s
281 -3.824992 11 C s 45 -3.605393 2 N py
Vector 183 Occ=0.000000D+00 E= 1.203521D+00
MO Center= 1.1D+00, -5.6D-01, 6.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.996162 6 C s 256 -13.336934 10 C s
200 -9.638591 8 C py 257 -8.573676 10 C px
201 -5.834864 8 C pz 101 -5.534788 4 C s
155 -5.331982 6 C s 72 -5.293591 3 O s
199 -5.240715 8 C px 161 -4.919943 6 C py
Vector 184 Occ=0.000000D+00 E= 1.207652D+00
MO Center= 1.5D-01, -5.3D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -13.538320 12 N s 256 12.780596 10 C s
252 -11.578009 10 C s 200 9.376319 8 C py
194 8.344202 8 C s 257 8.147405 10 C px
161 7.282339 6 C py 259 7.260992 10 C pz
101 -6.988006 4 C s 155 -6.812171 6 C s
Vector 185 Occ=0.000000D+00 E= 1.209959D+00
MO Center= 3.9D-01, -4.9D-03, 4.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.108420 8 C s 281 9.755653 11 C s
126 -7.042853 5 C s 198 -6.780520 8 C s
99 6.641085 4 C py 223 -6.168030 9 O s
97 -6.011077 4 C s 256 5.939248 10 C s
368 4.827356 14 O s 257 4.720539 10 C px
Vector 186 Occ=0.000000D+00 E= 1.216411D+00
MO Center= 9.2D-02, 6.9D-01, -4.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -10.396880 8 C s 97 9.842399 4 C s
155 8.780960 6 C s 159 -6.811313 6 C s
256 6.462793 10 C s 257 5.510211 10 C px
200 5.253220 8 C py 14 4.639796 1 O s
161 4.587332 6 C py 43 -4.119504 2 N s
Vector 187 Occ=0.000000D+00 E= 1.230165D+00
MO Center= 3.1D-02, 8.3D-01, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.351304 8 C s 97 8.248976 4 C s
159 7.954246 6 C s 281 -6.621991 11 C s
256 -6.260029 10 C s 126 5.859871 5 C s
283 -4.540616 11 C py 130 -4.456434 5 C s
194 -4.239822 8 C s 257 -4.218278 10 C px
Vector 188 Occ=0.000000D+00 E= 1.236751D+00
MO Center= 1.9D-01, -1.4D-01, 3.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.473563 1 O s 198 -7.124625 8 C s
45 6.597253 2 N py 72 -6.154000 3 O s
195 5.053176 8 C px 223 -4.907826 9 O s
256 4.586088 10 C s 314 -4.462013 12 N s
155 4.333559 6 C s 252 4.151014 10 C s
Vector 189 Occ=0.000000D+00 E= 1.247991D+00
MO Center= -1.8D-01, -2.3D-02, -8.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.378918 8 C s 159 -13.128885 6 C s
72 10.598818 3 O s 283 10.516230 11 C py
252 9.717121 10 C s 314 -9.533042 12 N s
130 -9.449842 5 C s 194 -9.208129 8 C s
161 8.868410 6 C py 14 -8.394138 1 O s
Vector 190 Occ=0.000000D+00 E= 1.260817D+00
MO Center= 1.1D-01, 5.7D-01, 3.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.467755 5 C s 155 -16.465221 6 C s
281 14.257042 11 C s 43 -13.388893 2 N s
252 -8.321567 10 C s 128 -5.965869 5 C py
198 5.556068 8 C s 14 5.392106 1 O s
72 4.907546 3 O s 103 4.509810 4 C py
Vector 191 Occ=0.000000D+00 E= 1.272497D+00
MO Center= 2.2D-02, 3.0D-01, 1.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -8.158068 13 O s 126 7.485398 5 C s
194 7.174682 8 C s 155 -6.441777 6 C s
198 6.293019 8 C s 372 6.238236 14 O s
43 5.050125 2 N s 14 -5.004534 1 O s
252 -4.885663 10 C s 317 4.841485 12 N pz
Vector 192 Occ=0.000000D+00 E= 1.282821D+00
MO Center= -7.7D-01, -8.0D-01, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.384020 14 O s 343 -12.689210 13 O s
317 10.339530 12 N pz 10 -9.627357 1 O s
315 9.654480 12 N px 159 9.267024 6 C s
14 8.530863 1 O s 368 -8.388459 14 O s
259 -8.037744 10 C pz 256 -7.804896 10 C s
Vector 193 Occ=0.000000D+00 E= 1.293865D+00
MO Center= -4.2D-02, 1.4D+00, -2.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 16.865503 10 C s 72 -12.957520 3 O s
68 9.088649 3 O s 45 8.656978 2 N py
103 -7.129583 4 C py 343 7.094781 13 O s
97 6.842178 4 C s 14 6.739934 1 O s
101 -6.269739 4 C s 281 -6.082794 11 C s
Vector 194 Occ=0.000000D+00 E= 1.297366D+00
MO Center= -1.4D-01, -8.5D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.987688 12 N s 43 8.621565 2 N s
343 -8.475569 13 O s 159 7.061331 6 C s
256 -7.023570 10 C s 339 6.228882 13 O s
252 -6.011100 10 C s 259 -5.212927 10 C pz
310 -5.183838 12 N s 101 -4.679724 4 C s
Vector 195 Occ=0.000000D+00 E= 1.312688D+00
MO Center= 1.6D-01, -1.0D-01, 3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 19.859502 11 C s 97 -15.929606 4 C s
252 -15.295659 10 C s 155 -12.635214 6 C s
72 -10.568539 3 O s 195 -10.123126 8 C px
126 9.780558 5 C s 223 8.705951 9 O s
314 8.404558 12 N s 343 -8.122747 13 O s
Vector 196 Occ=0.000000D+00 E= 1.324017D+00
MO Center= 1.2D-01, 5.5D-01, 2.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.305376 6 C s 155 -9.737019 6 C s
101 -8.571309 4 C s 43 7.988428 2 N s
314 7.996459 12 N s 97 -6.943027 4 C s
72 -6.722871 3 O s 194 6.213811 8 C s
281 -5.683313 11 C s 195 -5.011204 8 C px
Vector 197 Occ=0.000000D+00 E= 1.333957D+00
MO Center= -1.1D-01, -5.1D-01, 1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.024136 8 C s 126 14.107774 5 C s
97 -12.329362 4 C s 130 -11.964768 5 C s
252 10.834172 10 C s 372 10.086083 14 O s
43 9.790245 2 N s 256 -8.445386 10 C s
159 8.359531 6 C s 343 -7.833400 13 O s
Vector 198 Occ=0.000000D+00 E= 1.339688D+00
MO Center= 3.9D-01, 5.2D-01, 4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.450099 11 C s 194 -7.217358 8 C s
126 -6.992237 5 C s 198 5.832474 8 C s
372 5.472402 14 O s 223 5.219906 9 O s
43 4.500581 2 N s 130 -4.270517 5 C s
196 3.885656 8 C py 317 3.636411 12 N pz
Vector 199 Occ=0.000000D+00 E= 1.343039D+00
MO Center= 1.6D-01, 3.9D-01, 2.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 12.676600 13 O s 256 11.579460 10 C s
72 -10.108292 3 O s 101 -9.622576 4 C s
257 9.578736 10 C px 103 -9.431658 4 C py
259 9.053479 10 C pz 372 -9.040915 14 O s
161 8.571185 6 C py 315 -8.356712 12 N px
Vector 200 Occ=0.000000D+00 E= 1.367231D+00
MO Center= 5.7D-03, 1.8D-01, 1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -21.130493 11 C s 97 20.307290 4 C s
99 -9.355411 4 C py 314 9.184825 12 N s
283 -7.568251 11 C py 343 -6.602816 13 O s
198 5.523679 8 C s 252 5.239212 10 C s
339 5.244891 13 O s 155 -5.152064 6 C s
Vector 201 Occ=0.000000D+00 E= 1.377190D+00
MO Center= 1.5D-01, 4.3D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.494016 6 C s 97 -9.316295 4 C s
101 7.147436 4 C s 159 -7.129069 6 C s
100 -5.941521 4 C pz 127 -5.617873 5 C px
129 -4.536085 5 C pz 314 -4.285602 12 N s
98 -4.256632 4 C px 194 -3.923774 8 C s
Vector 202 Occ=0.000000D+00 E= 1.383293D+00
MO Center= 5.2D-01, -3.9D-01, 3.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.748024 6 C s 97 12.406174 4 C s
126 -10.643888 5 C s 196 -6.964756 8 C py
43 -5.342762 2 N s 72 4.939373 3 O s
128 4.331411 5 C py 157 -4.048850 6 C py
158 -3.536154 6 C pz 259 -3.515838 10 C pz
Vector 203 Occ=0.000000D+00 E= 1.404328D+00
MO Center= 1.3D-01, 5.0D-01, 9.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.628830 4 C s 159 9.798427 6 C s
281 -9.680868 11 C s 253 -6.293846 10 C px
314 6.211559 12 N s 283 6.117335 11 C py
157 -5.895546 6 C py 43 -5.485996 2 N s
256 -5.440199 10 C s 196 -5.341385 8 C py
Vector 204 Occ=0.000000D+00 E= 1.421213D+00
MO Center= 6.3D-01, 2.5D-01, 4.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.465976 6 C s 194 -11.618151 8 C s
281 8.292213 11 C s 196 -8.117400 8 C py
43 6.458125 2 N s 126 -6.464228 5 C s
198 6.188247 8 C s 223 -5.610646 9 O s
256 -5.254563 10 C s 157 -5.109348 6 C py
Vector 205 Occ=0.000000D+00 E= 1.448961D+00
MO Center= 3.3D-01, 3.1D-02, 3.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 24.497366 10 C s 281 -18.903305 11 C s
194 -13.287210 8 C s 97 11.056253 4 C s
126 -8.365600 5 C s 159 6.697302 6 C s
155 5.971088 6 C s 310 -4.468524 12 N s
132 4.273907 5 C py 248 -4.014206 10 C s
Vector 206 Occ=0.000000D+00 E= 1.463486D+00
MO Center= 1.9D-01, 5.0D-01, 1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.625419 4 C s 155 11.734934 6 C s
281 -8.745251 11 C s 159 -7.176570 6 C s
126 -6.539904 5 C s 101 6.007709 4 C s
314 -5.610253 12 N s 252 5.497459 10 C s
310 4.435165 12 N s 194 -4.177451 8 C s
Vector 207 Occ=0.000000D+00 E= 1.475057D+00
MO Center= -4.3D-01, 5.5D-01, -5.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.938651 6 C s 101 -8.048649 4 C s
97 7.604954 4 C s 39 -5.698005 2 N s
314 -5.412709 12 N s 103 -4.987659 4 C py
343 4.920833 13 O s 281 -4.441690 11 C s
155 -4.242078 6 C s 194 -4.179572 8 C s
Vector 208 Occ=0.000000D+00 E= 1.491585D+00
MO Center= 1.4D-01, 6.6D-01, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -17.894598 11 C s 97 16.815418 4 C s
252 14.273783 10 C s 155 13.942368 6 C s
126 -12.623017 5 C s 194 -10.967546 8 C s
43 -7.189057 2 N s 99 -6.098023 4 C py
195 5.584981 8 C px 223 -5.398267 9 O s
Vector 209 Occ=0.000000D+00 E= 1.498560D+00
MO Center= 1.2D-02, 7.0D-01, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 6.391690 11 C py 99 5.732913 4 C py
97 -5.326633 4 C s 126 -5.102055 5 C s
252 5.031559 10 C s 161 4.243422 6 C py
253 -4.248150 10 C px 310 -3.915355 12 N s
132 -3.875744 5 C py 155 3.767504 6 C s
Vector 210 Occ=0.000000D+00 E= 1.511731D+00
MO Center= -5.6D-01, 5.2D-01, -6.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 14.861888 11 C s 97 -7.154862 4 C s
252 -7.007014 10 C s 99 3.552298 4 C py
43 2.952836 2 N s 198 2.927801 8 C s
100 2.719291 4 C pz 39 2.704279 2 N s
130 -2.667442 5 C s 254 -2.541438 10 C py
Vector 211 Occ=0.000000D+00 E= 1.527239D+00
MO Center= 1.3D-03, -5.6D-02, 1.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.648175 5 C s 155 -7.865561 6 C s
97 -6.867293 4 C s 223 6.215833 9 O s
198 6.043377 8 C s 130 -4.075173 5 C s
195 -4.034681 8 C px 43 3.515316 2 N s
132 3.461714 5 C py 103 -3.216025 4 C py
Vector 212 Occ=0.000000D+00 E= 1.546809D+00
MO Center= -2.9D-01, -8.5D-01, 2.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.470975 4 C s 283 -9.065659 11 C py
159 -8.834796 6 C s 155 7.093950 6 C s
99 -6.364152 4 C py 198 -5.840202 8 C s
39 -5.272953 2 N s 100 -5.005265 4 C pz
253 4.868903 10 C px 194 -4.822735 8 C s
Vector 213 Occ=0.000000D+00 E= 1.579295D+00
MO Center= 4.8D-01, 7.2D-01, 6.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.340687 5 C s 198 6.260988 8 C s
314 -3.881931 12 N s 101 3.418044 4 C s
281 3.167481 11 C s 257 -2.906564 10 C px
132 2.857210 5 C py 194 2.828105 8 C s
390 -2.778269 15 H s 160 2.683213 6 C px
Vector 214 Occ=0.000000D+00 E= 1.598011D+00
MO Center= 4.9D-01, -1.5D-01, 4.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.598288 6 C s 194 -10.762158 8 C s
126 -9.569621 5 C s 196 -4.620143 8 C py
39 4.190694 2 N s 157 -4.019185 6 C py
254 3.975384 10 C py 281 -3.292507 11 C s
314 2.904128 12 N s 160 -2.839338 6 C px
Vector 215 Occ=0.000000D+00 E= 1.621234D+00
MO Center= 1.3D-01, 8.1D-01, 4.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.613620 6 C s 281 -6.290027 11 C s
252 5.925441 10 C s 256 -3.895478 10 C s
101 -3.733205 4 C s 254 3.664346 10 C py
194 -3.569995 8 C s 310 3.397308 12 N s
223 -3.337870 9 O s 195 3.191989 8 C px
Vector 216 Occ=0.000000D+00 E= 1.668927D+00
MO Center= -5.3D-01, 7.1D-01, -6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.380074 2 N s 198 -3.374014 8 C s
194 3.032898 8 C s 159 2.817194 6 C s
130 2.513148 5 C s 41 -2.499571 2 N py
254 -2.400752 10 C py 100 2.277777 4 C pz
103 -2.166795 4 C py 101 -2.083218 4 C s
Vector 217 Occ=0.000000D+00 E= 1.678773D+00
MO Center= 1.1D+00, -4.2D-01, 7.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.475293 6 C s 200 -4.034915 8 C py
256 -3.825968 10 C s 257 -3.355743 10 C px
281 -3.313166 11 C s 253 3.170962 10 C px
314 -2.985606 12 N s 39 2.761056 2 N s
170 -2.712648 6 C dxy 198 -2.720649 8 C s
Vector 218 Occ=0.000000D+00 E= 1.697495D+00
MO Center= 3.1D-01, -6.6D-01, 2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.928625 11 C s 310 -9.933131 12 N s
155 -8.996353 6 C s 126 8.779748 5 C s
39 -7.917788 2 N s 254 -7.448111 10 C py
194 7.331761 8 C s 312 -5.362311 12 N py
252 -3.936394 10 C s 100 -3.828511 4 C pz
Vector 219 Occ=0.000000D+00 E= 1.702238D+00
MO Center= 1.3D-01, 3.4D-01, -6.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.918963 11 C s 39 3.823057 2 N s
42 3.684746 2 N pz 99 -3.347799 4 C py
155 3.229117 6 C s 159 3.029807 6 C s
101 -2.787668 4 C s 103 -2.716831 4 C py
131 -2.380957 5 C px 161 2.242405 6 C py
Vector 220 Occ=0.000000D+00 E= 1.729031D+00
MO Center= -1.3D-01, -8.2D-01, 1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.262215 11 C py 99 6.028216 4 C py
97 -5.218601 4 C s 281 4.278017 11 C s
196 -3.913390 8 C py 198 -3.548844 8 C s
253 -3.362497 10 C px 310 -3.235275 12 N s
223 -2.999698 9 O s 252 2.713655 10 C s
Vector 221 Occ=0.000000D+00 E= 1.755587D+00
MO Center= 3.0D-01, -3.0D-01, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.322137 6 C s 101 -4.149212 4 C s
41 -3.418592 2 N py 100 3.254052 4 C pz
310 3.249731 12 N s 103 -3.163432 4 C py
194 -3.137736 8 C s 126 -2.578379 5 C s
252 2.524187 10 C s 131 -2.063660 5 C px
Vector 222 Occ=0.000000D+00 E= 1.791229D+00
MO Center= 1.2D-01, -1.4D+00, 5.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -3.843550 14 O s 310 3.768314 12 N s
311 -3.686416 12 N px 313 -3.627988 12 N pz
339 3.220426 13 O s 252 3.051623 10 C s
39 2.818562 2 N s 281 -2.728699 11 C s
43 -2.640305 2 N s 314 -2.545258 12 N s
Vector 223 Occ=0.000000D+00 E= 1.806163D+00
MO Center= -5.6D-01, 9.3D-01, -5.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.208067 2 N pz 10 4.123114 1 O s
99 -3.872596 4 C py 281 -3.804673 11 C s
126 -3.602446 5 C s 155 3.348609 6 C s
41 2.995041 2 N py 43 2.943858 2 N s
68 -2.839867 3 O s 40 2.372317 2 N px
Vector 224 Occ=0.000000D+00 E= 1.821287D+00
MO Center= -5.6D-01, 4.6D-01, -7.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.216678 2 N py 68 -3.970087 3 O s
252 3.872088 10 C s 43 -3.297686 2 N s
42 2.746481 2 N pz 10 2.632305 1 O s
101 2.328413 4 C s 14 2.092036 1 O s
100 -1.955485 4 C pz 159 -1.884092 6 C s
Vector 225 Occ=0.000000D+00 E= 1.839077D+00
MO Center= -2.3D-01, 1.0D+00, -2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.371494 12 N s 256 -5.729826 10 C s
126 -5.132631 5 C s 310 -5.006667 12 N s
97 -4.405133 4 C s 155 3.826561 6 C s
39 3.716880 2 N s 198 3.163551 8 C s
142 -2.880868 5 C dxz 257 -2.775439 10 C px
Vector 226 Occ=0.000000D+00 E= 1.846623D+00
MO Center= -2.4D-01, -3.3D-01, -9.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.046053 2 N s 43 -7.037326 2 N s
310 6.717471 12 N s 314 -6.551357 12 N s
159 -6.337497 6 C s 256 5.831010 10 C s
101 3.855636 4 C s 283 3.729905 11 C py
198 -3.350032 8 C s 97 -3.322872 4 C s
Vector 227 Occ=0.000000D+00 E= 1.876921D+00
MO Center= 1.1D-01, 1.6D-01, 4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.566922 2 N s 310 -4.788310 12 N s
155 -3.547646 6 C s 43 -3.215024 2 N s
159 -3.221988 6 C s 172 -2.832924 6 C dyy
194 -2.780859 8 C s 339 2.771369 13 O s
101 2.656643 4 C s 142 2.594274 5 C dxz
Vector 228 Occ=0.000000D+00 E= 1.884837D+00
MO Center= -5.6D-01, 1.1D-01, -3.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.529634 12 N s 99 -6.381851 4 C py
283 -6.265880 11 C py 97 5.963449 4 C s
281 -5.332304 11 C s 314 -4.905674 12 N s
159 -4.365489 6 C s 155 4.201170 6 C s
256 4.024263 10 C s 39 2.536351 2 N s
Vector 229 Occ=0.000000D+00 E= 1.898576D+00
MO Center= 1.0D-01, -4.9D-01, 6.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 5.393265 11 C py 97 -4.860077 4 C s
310 4.227761 12 N s 252 3.726243 10 C s
198 -3.414001 8 C s 99 3.048447 4 C py
39 2.826861 2 N s 130 2.736899 5 C s
115 2.244862 4 C dyz 253 -2.238174 10 C px
Vector 230 Occ=0.000000D+00 E= 1.911121D+00
MO Center= 1.3D-01, 6.3D-02, -3.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.111506 2 N s 310 -5.837337 12 N s
256 -4.957144 10 C s 314 4.801393 12 N s
257 -3.549267 10 C px 161 -3.523830 6 C py
200 -3.148607 8 C py 43 -3.053519 2 N s
223 2.714108 9 O s 101 2.624566 4 C s
Vector 231 Occ=0.000000D+00 E= 1.939360D+00
MO Center= -1.8D-01, 7.8D-01, -2.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.839851 2 N s 97 -5.056381 4 C s
314 -4.840346 12 N s 115 -3.567154 4 C dyz
252 3.504929 10 C s 310 3.292062 12 N s
389 3.249730 15 H s 144 -2.966940 5 C dyz
112 -2.937480 4 C dxy 256 2.898305 10 C s
Vector 232 Occ=0.000000D+00 E= 1.957644D+00
MO Center= -5.0D-02, 1.1D-01, 2.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.822208 4 C s 283 -7.671905 11 C py
99 -5.716772 4 C py 281 -4.237207 11 C s
253 3.944662 10 C px 143 3.267187 5 C dyy
43 -3.246112 2 N s 155 3.099612 6 C s
389 -2.835313 15 H s 122 2.680070 5 C s
Vector 233 Occ=0.000000D+00 E= 2.076083D+00
MO Center= 5.0D-01, -1.3D+00, 6.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.543167 12 N s 198 -3.696692 8 C s
298 3.368121 11 C dyy 194 -2.780476 8 C s
253 2.675206 10 C px 130 2.518315 5 C s
248 -2.436038 10 C s 266 -2.367535 10 C dxx
223 -2.287121 9 O s 211 2.271425 8 C dyy
Vector 234 Occ=0.000000D+00 E= 2.089273D+00
MO Center= 6.0D-01, 5.0D-02, 1.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.731366 2 N s 122 3.771915 5 C s
298 3.695495 11 C dyy 143 3.412590 5 C dyy
151 -3.210188 6 C s 93 -3.070281 4 C s
169 -3.015294 6 C dxx 389 -2.707234 15 H s
176 2.602975 7 H s 172 -2.401812 6 C dyy
Vector 235 Occ=0.000000D+00 E= 2.099924D+00
MO Center= -6.3D-01, 1.4D+00, -1.0D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -6.553036 10 C s 281 6.553285 11 C s
126 6.079034 5 C s 97 -5.051027 4 C s
194 4.522357 8 C s 155 -3.955941 6 C s
310 -3.516050 12 N s 198 3.031100 8 C s
254 -3.009243 10 C py 176 -2.914343 7 H s
Vector 236 Occ=0.000000D+00 E= 2.123289D+00
MO Center= 4.9D-03, -1.5D+00, 3.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.713490 10 C s 281 -4.069426 11 C s
254 3.091389 10 C py 194 -3.056436 8 C s
126 -2.418116 5 C s 97 2.257826 4 C s
155 2.216434 6 C s 314 1.923216 12 N s
39 1.905336 2 N s 198 1.865350 8 C s
Vector 237 Occ=0.000000D+00 E= 2.215597D+00
MO Center= -3.6D-01, -1.6D-01, -1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 8.049149 10 C s 198 -7.159628 8 C s
257 5.139348 10 C px 143 4.738159 5 C dyy
389 -4.674239 15 H s 310 4.503133 12 N s
259 4.108961 10 C pz 130 3.538063 5 C s
287 -3.399234 11 C py 200 3.356744 8 C py
Vector 238 Occ=0.000000D+00 E= 2.243696D+00
MO Center= -9.2D-02, 2.2D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 6.393842 7 H s 143 6.170684 5 C dyy
389 -5.456992 15 H s 171 -5.237343 6 C dxz
281 4.791051 11 C s 151 -4.740513 6 C s
122 4.461898 5 C s 169 -4.282362 6 C dxx
310 -4.107731 12 N s 174 -3.379316 6 C dzz
Vector 239 Occ=0.000000D+00 E= 2.287546D+00
MO Center= -4.0D-01, 1.9D-01, -3.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.868586 7 H s 389 -3.603164 15 H s
314 -3.527434 12 N s 155 3.486990 6 C s
143 3.450958 5 C dyy 171 -3.215832 6 C dxz
126 -3.011515 5 C s 169 -2.635055 6 C dxx
151 -2.446913 6 C s 194 -2.316981 8 C s
Vector 240 Occ=0.000000D+00 E= 2.314217D+00
MO Center= -4.5D-01, -1.6D-01, -2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.913272 2 N s 143 -2.341871 5 C dyy
114 2.209629 4 C dyy 122 -2.182754 5 C s
93 2.155344 4 C s 298 -2.159334 11 C dyy
296 2.069316 11 C dxy 248 2.057809 10 C s
151 2.026510 6 C s 389 1.958809 15 H s
Vector 241 Occ=0.000000D+00 E= 2.382152D+00
MO Center= 1.5D-01, -8.2D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 3.703675 11 C dyy 310 -3.721434 12 N s
195 -3.332436 8 C px 283 3.244177 11 C py
159 3.208504 6 C s 99 3.001611 4 C py
266 -3.007031 10 C dxx 97 -2.961792 4 C s
281 2.879228 11 C s 93 -2.430033 4 C s
Vector 242 Occ=0.000000D+00 E= 2.426248D+00
MO Center= 2.5D-01, -1.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.838419 6 C s 176 6.038964 7 H s
389 -5.384718 15 H s 170 -5.043858 6 C dxy
298 -4.967036 11 C dyy 126 -4.766653 5 C s
171 -4.684636 6 C dxz 209 -4.615393 8 C dxy
39 4.514955 2 N s 143 4.409592 5 C dyy
Vector 243 Occ=0.000000D+00 E= 2.495512D+00
MO Center= -2.9D-01, -1.2D+00, 1.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 5.887866 12 N s 314 -5.708808 12 N s
368 -5.029023 14 O s 339 -4.873751 13 O s
68 -3.763058 3 O s 223 -3.625462 9 O s
39 2.651442 2 N s 194 2.454321 8 C s
252 2.437204 10 C s 312 -2.256129 12 N py
Vector 244 Occ=0.000000D+00 E= 2.509715D+00
MO Center= -5.0D-01, 1.2D+00, -8.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.158454 2 N s 68 -6.469656 3 O s
310 -4.645806 12 N s 10 -4.588486 1 O s
97 -3.785136 4 C s 281 3.741986 11 C s
101 -3.607695 4 C s 159 3.438710 6 C s
70 3.420935 3 O py 339 3.125206 13 O s
Vector 245 Occ=0.000000D+00 E= 2.519869D+00
MO Center= -6.5D-02, 9.6D-01, -3.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.268414 7 H s 39 3.111501 2 N s
126 2.761911 5 C s 143 2.754365 5 C dyy
252 -2.700692 10 C s 389 -2.691463 15 H s
10 -2.598878 1 O s 113 -2.557189 4 C dxz
170 -2.508092 6 C dxy 171 -2.475387 6 C dxz
Vector 246 Occ=0.000000D+00 E= 2.536942D+00
MO Center= 7.0D-01, -9.5D-01, 4.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.301866 6 C s 256 -5.265151 10 C s
368 -5.283676 14 O s 223 4.939584 9 O s
155 -4.546782 6 C s 209 4.163102 8 C dxy
257 -3.608952 10 C px 200 -3.308257 8 C py
170 3.148907 6 C dxy 389 3.041937 15 H s
Vector 247 Occ=0.000000D+00 E= 2.559991D+00
MO Center= 1.5D-01, -1.2D+00, 2.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.208839 13 O s 223 -6.021344 9 O s
10 5.315471 1 O s 281 -5.042286 11 C s
313 -4.788345 12 N pz 97 4.166496 4 C s
195 4.138853 8 C px 155 4.114814 6 C s
368 -4.067071 14 O s 99 -3.791969 4 C py
Vector 248 Occ=0.000000D+00 E= 2.571887D+00
MO Center= -7.1D-01, 9.0D-01, -1.1D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.285921 1 O s 159 6.664805 6 C s
68 -5.951525 3 O s 41 5.751311 2 N py
101 -4.602157 4 C s 42 4.303860 2 N pz
339 -3.886650 13 O s 13 3.555214 1 O pz
99 -3.484805 4 C py 72 -3.258493 3 O s
Vector 249 Occ=0.000000D+00 E= 2.597975D+00
MO Center= 7.0D-01, -1.3D+00, 4.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.479934 9 O s 159 -6.690424 6 C s
256 3.845763 10 C s 368 -3.760644 14 O s
194 -3.529159 8 C s 101 3.446489 4 C s
190 -3.366760 8 C s 200 3.154504 8 C py
252 -3.135062 10 C s 225 2.886794 9 O py
Vector 250 Occ=0.000000D+00 E= 2.681842D+00
MO Center= -1.8D-01, -1.7D+00, 4.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.439220 12 N s 97 3.369958 4 C s
281 -3.203051 11 C s 343 -2.979741 13 O s
372 -2.751503 14 O s 43 -2.657978 2 N s
326 2.450297 12 N dxz 256 -2.410010 10 C s
368 2.293272 14 O s 99 -2.044408 4 C py
Vector 251 Occ=0.000000D+00 E= 2.689425D+00
MO Center= -7.7D-01, 1.9D+00, -1.2D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.825638 2 N s 314 3.552405 12 N s
57 3.430032 2 N dyz 14 -3.118902 1 O s
72 -2.624869 3 O s 68 2.021682 3 O s
343 -1.898228 13 O s 256 -1.873593 10 C s
115 -1.841166 4 C dyz 54 1.823551 2 N dxy
Vector 252 Occ=0.000000D+00 E= 2.747863D+00
MO Center= 5.9D-01, 3.2D-01, 7.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.833335 8 C s 130 -3.839965 5 C s
252 3.226252 10 C s 283 3.188099 11 C py
97 -2.822774 4 C s 39 2.341900 2 N s
310 -2.336364 12 N s 99 1.994486 4 C py
372 1.882185 14 O s 314 -1.714263 12 N s
Vector 253 Occ=0.000000D+00 E= 2.824971D+00
MO Center= 6.9D-01, 6.0D-01, 6.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.089526 2 N s 97 -2.605846 4 C s
223 2.181418 9 O s 159 -2.043562 6 C s
310 -1.906232 12 N s 283 1.829960 11 C py
314 -1.771676 12 N s 389 -1.754671 15 H s
101 1.560326 4 C s 198 1.536817 8 C s
Vector 254 Occ=0.000000D+00 E= 2.862821D+00
MO Center= 7.9D-01, 1.3D+00, 9.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.352738 7 H s 223 -3.948160 9 O s
155 3.773938 6 C s 97 -3.490075 4 C s
389 2.968580 15 H s 195 2.925001 8 C px
283 2.882456 11 C py 99 2.398069 4 C py
196 -2.313732 8 C py 156 -2.289352 6 C px
Vector 255 Occ=0.000000D+00 E= 2.912026D+00
MO Center= 6.7D-01, 4.6D-01, 6.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.221412 5 C s 155 -5.645582 6 C s
128 -3.660678 5 C py 156 2.582928 6 C px
389 2.307144 15 H s 97 -2.199865 4 C s
252 -2.056901 10 C s 198 -1.951168 8 C s
158 1.896011 6 C pz 130 1.861749 5 C s
Vector 256 Occ=0.000000D+00 E= 2.934352D+00
MO Center= -7.6D-02, 1.5D-01, -5.1D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -4.896201 11 C s 155 4.805583 6 C s
126 -3.182781 5 C s 99 -2.385262 4 C py
176 2.340713 7 H s 389 -2.292161 15 H s
143 2.200447 5 C dyy 161 2.101507 6 C py
151 -2.069539 6 C s 223 -2.013952 9 O s
Vector 257 Occ=0.000000D+00 E= 2.947934D+00
MO Center= 4.8D-01, 2.6D-01, 4.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.266595 6 C s 314 3.008596 12 N s
126 -2.699306 5 C s 156 -1.773583 6 C px
223 -1.677869 9 O s 176 1.655077 7 H s
158 -1.623535 6 C pz 159 -1.557253 6 C s
101 1.486113 4 C s 195 1.404525 8 C px
Vector 258 Occ=0.000000D+00 E= 2.976353D+00
MO Center= 6.0D-01, 3.4D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.058008 6 C s 256 4.625913 10 C s
159 -4.424544 6 C s 126 -3.665555 5 C s
200 2.606220 8 C py 252 2.435698 10 C s
287 -2.417333 11 C py 194 -2.401951 8 C s
389 -2.395565 15 H s 161 2.304798 6 C py
Vector 259 Occ=0.000000D+00 E= 3.049278D+00
MO Center= -3.7D-02, 1.6D-01, 1.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.550397 5 C s 314 1.837885 12 N s
155 -1.796252 6 C s 252 -1.628076 10 C s
343 -1.571093 13 O s 122 -1.466669 5 C s
41 1.336865 2 N py 389 1.267898 15 H s
97 -1.254742 4 C s 68 -1.228643 3 O s
Vector 260 Occ=0.000000D+00 E= 3.080337D+00
MO Center= 4.5D-01, 5.0D-01, 4.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.935336 5 C s 155 -4.398106 6 C s
198 3.341449 8 C s 314 3.181041 12 N s
43 3.144690 2 N s 128 -2.513362 5 C py
10 2.339616 1 O s 97 -2.335285 4 C s
310 -2.052308 12 N s 122 -1.992040 5 C s
Vector 261 Occ=0.000000D+00 E= 3.098991D+00
MO Center= 3.9D-01, 5.2D-01, 3.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.476623 10 C s 159 3.423678 6 C s
155 2.810440 6 C s 39 2.231547 2 N s
281 -2.173365 11 C s 101 -2.017595 4 C s
14 -1.772927 1 O s 10 1.669549 1 O s
368 1.564366 14 O s 200 -1.526707 8 C py
Vector 262 Occ=0.000000D+00 E= 3.132924D+00
MO Center= -1.3D-01, 2.1D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.414700 6 C s 101 3.251029 4 C s
43 -2.941662 2 N s 14 2.839108 1 O s
97 -2.783540 4 C s 372 2.417248 14 O s
10 -1.911186 1 O s 155 1.898789 6 C s
267 1.879830 10 C dxy 277 1.708165 11 C s
Vector 263 Occ=0.000000D+00 E= 3.149283D+00
MO Center= 5.7D-01, -1.5D-01, 3.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.086271 9 O s 198 6.282271 8 C s
155 -6.137229 6 C s 126 4.664402 5 C s
372 3.978667 14 O s 130 -3.788170 5 C s
101 2.894179 4 C s 194 2.844107 8 C s
159 -2.776403 6 C s 195 -2.779683 8 C px
Vector 264 Occ=0.000000D+00 E= 3.163064D+00
MO Center= 5.1D-01, -9.0D-01, 6.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.674716 12 N s 343 -6.193074 13 O s
339 5.794509 13 O s 223 4.765088 9 O s
198 3.951246 8 C s 126 3.433039 5 C s
256 -2.814748 10 C s 281 2.810813 11 C s
101 2.501483 4 C s 155 -2.472519 6 C s
Vector 265 Occ=0.000000D+00 E= 3.180158D+00
MO Center= -7.2D-02, 4.5D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.818034 6 C s 314 -3.663456 12 N s
126 -3.115429 5 C s 194 -2.692983 8 C s
283 -2.614835 11 C py 368 -2.308913 14 O s
72 2.274881 3 O s 372 2.206610 14 O s
128 1.828022 5 C py 99 -1.810415 4 C py
Vector 266 Occ=0.000000D+00 E= 3.209204D+00
MO Center= -2.1D-01, 1.2D-01, -3.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.092228 2 N s 72 -7.461338 3 O s
101 -6.680395 4 C s 314 -5.482000 12 N s
103 -5.350836 4 C py 368 -5.236600 14 O s
68 5.147512 3 O s 372 4.992901 14 O s
10 4.800118 1 O s 223 4.672357 9 O s
Vector 267 Occ=0.000000D+00 E= 3.232600D+00
MO Center= -4.5D-01, 9.3D-01, -9.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.279468 1 O s 10 -8.783313 1 O s
43 -6.771231 2 N s 72 -5.804550 3 O s
45 5.534341 2 N py 198 -4.804920 8 C s
46 4.102379 2 N pz 314 -3.686663 12 N s
343 3.322783 13 O s 285 2.878619 11 C s
Vector 268 Occ=0.000000D+00 E= 3.238286D+00
MO Center= 2.0D-01, 1.3D+00, -4.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.061984 3 O s 101 6.452205 4 C s
159 -6.406223 6 C s 68 -6.014985 3 O s
103 5.022300 4 C py 45 -4.657709 2 N py
43 -4.302501 2 N s 194 4.122020 8 C s
155 -3.775335 6 C s 131 3.513238 5 C px
Vector 269 Occ=0.000000D+00 E= 3.252773D+00
MO Center= -1.1D-01, -7.3D-01, 2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.917975 14 O s 343 -8.935501 13 O s
368 -7.048219 14 O s 339 5.938181 13 O s
317 5.778127 12 N pz 14 5.058649 1 O s
315 5.016619 12 N px 10 -4.577719 1 O s
159 3.910778 6 C s 198 3.447431 8 C s
Vector 270 Occ=0.000000D+00 E= 3.261353D+00
MO Center= 1.6D-01, -1.2D-01, 1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.937592 14 O s 72 6.868309 3 O s
343 -6.150588 13 O s 223 -5.937735 9 O s
368 -5.903124 14 O s 68 -5.658653 3 O s
14 -5.623035 1 O s 10 4.890992 1 O s
339 4.756662 13 O s 45 -4.045141 2 N py
Vector 271 Occ=0.000000D+00 E= 3.262847D+00
MO Center= -5.1D-02, -3.1D-01, 2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.264423 12 N s 43 8.974232 2 N s
72 -8.006886 3 O s 343 -7.858696 13 O s
159 7.080408 6 C s 101 -6.348333 4 C s
339 6.229976 13 O s 68 5.421824 3 O s
368 3.876026 14 O s 256 -3.609468 10 C s
Vector 272 Occ=0.000000D+00 E= 3.292114D+00
MO Center= 6.3D-01, 6.2D-01, 5.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.164767 9 O s 252 -5.759249 10 C s
198 4.859520 8 C s 72 3.736210 3 O s
97 3.251923 4 C s 68 -2.895908 3 O s
195 -2.700759 8 C px 43 -2.681164 2 N s
101 2.659705 4 C s 130 -2.472785 5 C s
Vector 273 Occ=0.000000D+00 E= 3.302621D+00
MO Center= -3.8D-03, -4.4D-03, 1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.266386 13 O s 72 -6.022583 3 O s
314 -5.295835 12 N s 198 -4.867147 8 C s
68 4.301755 3 O s 256 4.203632 10 C s
259 4.089477 10 C pz 372 -4.037202 14 O s
315 -3.882715 12 N px 317 -3.884294 12 N pz
Vector 274 Occ=0.000000D+00 E= 3.336084D+00
MO Center= 3.4D-01, 3.9D-01, 3.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.755756 9 O s 252 -4.226040 10 C s
126 3.403114 5 C s 159 -3.357927 6 C s
195 -2.988599 8 C px 10 -2.712885 1 O s
43 -2.306204 2 N s 372 -2.257078 14 O s
368 2.226979 14 O s 155 -1.912391 6 C s
Vector 275 Occ=0.000000D+00 E= 3.345196D+00
MO Center= 3.4D-01, 7.1D-01, 4.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.074680 10 C s 194 -3.683917 8 C s
198 2.312837 8 C s 372 2.185071 14 O s
130 -2.159509 5 C s 314 -1.970383 12 N s
126 -1.937364 5 C s 281 1.852864 11 C s
368 -1.851488 14 O s 248 -1.718965 10 C s
Vector 276 Occ=0.000000D+00 E= 3.364508D+00
MO Center= 3.5D-01, 2.6D-01, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.364974 4 C s 43 -2.947955 2 N s
159 2.520712 6 C s 14 2.365547 1 O s
126 -2.333088 5 C s 314 2.164811 12 N s
176 1.908390 7 H s 93 -1.886982 4 C s
194 -1.714645 8 C s 45 1.559369 2 N py
Vector 277 Occ=0.000000D+00 E= 3.381854D+00
MO Center= 4.6D-01, 8.7D-01, 4.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.054250 6 C s 194 -6.209072 8 C s
281 -4.261644 11 C s 97 4.178171 4 C s
128 4.083630 5 C py 126 -3.418068 5 C s
198 3.432976 8 C s 256 -2.948732 10 C s
99 -2.867899 4 C py 157 -2.823879 6 C py
Vector 278 Occ=0.000000D+00 E= 3.407103D+00
MO Center= 5.4D-01, 6.2D-01, 6.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.892298 5 C s 159 -6.193653 6 C s
256 4.972911 10 C s 343 4.494223 13 O s
339 -3.381385 13 O s 259 3.064908 10 C pz
314 -3.022141 12 N s 257 2.914831 10 C px
200 2.799784 8 C py 194 2.769209 8 C s
Vector 279 Occ=0.000000D+00 E= 3.453135D+00
MO Center= 9.8D-01, 3.7D-01, 8.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.997553 6 C s 126 5.698969 5 C s
194 4.628071 8 C s 97 -3.525539 4 C s
252 -3.423325 10 C s 281 2.457554 11 C s
156 2.378484 6 C px 128 -2.330532 5 C py
158 2.164529 6 C pz 310 2.093681 12 N s
Vector 280 Occ=0.000000D+00 E= 3.468787D+00
MO Center= 8.2D-01, -5.2D-02, 6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.913126 6 C s 339 -2.758965 13 O s
97 2.658434 4 C s 101 -2.261839 4 C s
157 -1.889997 6 C py 343 1.859970 13 O s
212 -1.721564 8 C dyz 252 -1.640510 10 C s
368 1.604993 14 O s 131 -1.594784 5 C px
Vector 281 Occ=0.000000D+00 E= 3.487973D+00
MO Center= 2.9D-01, 1.4D-01, 3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.889336 6 C s 97 2.795259 4 C s
252 -2.429708 10 C s 39 -2.017542 2 N s
68 1.997683 3 O s 126 -1.789882 5 C s
122 1.676647 5 C s 194 -1.639692 8 C s
281 1.581808 11 C s 266 -1.420027 10 C dxx
Vector 282 Occ=0.000000D+00 E= 3.517113D+00
MO Center= 4.9D-01, 1.2D-01, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.861054 11 C s 310 -3.331249 12 N s
194 -2.992274 8 C s 101 -2.958177 4 C s
159 2.971133 6 C s 254 -2.659167 10 C py
339 2.565414 13 O s 209 -2.347626 8 C dxy
223 -2.237126 9 O s 190 1.916336 8 C s
Vector 283 Occ=0.000000D+00 E= 3.525270D+00
MO Center= 6.3D-01, 4.8D-01, 5.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -5.213467 10 C s 159 5.104324 6 C s
101 -4.113795 4 C s 97 2.903793 4 C s
39 -2.713983 2 N s 195 -2.024926 8 C px
314 1.951611 12 N s 170 -1.914178 6 C dxy
194 -1.893494 8 C s 209 -1.778926 8 C dxy
Vector 284 Occ=0.000000D+00 E= 3.545875D+00
MO Center= 8.4D-02, 9.9D-01, 2.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.106919 5 C s 252 -3.693137 10 C s
100 -3.470547 4 C pz 281 3.465958 11 C s
98 -2.999115 4 C px 97 -2.756964 4 C s
389 -2.054728 15 H s 129 -2.014053 5 C pz
282 1.955487 11 C px 283 -1.777995 11 C py
Vector 285 Occ=0.000000D+00 E= 3.559916D+00
MO Center= 7.2D-01, 1.3D-01, 5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.176687 11 C s 97 -4.209558 4 C s
194 3.643786 8 C s 195 -3.199767 8 C px
252 -3.185703 10 C s 253 -3.101510 10 C px
256 -2.762677 10 C s 283 2.509775 11 C py
254 -2.346456 10 C py 198 2.324224 8 C s
Vector 286 Occ=0.000000D+00 E= 3.576364D+00
MO Center= 3.4D-01, 2.9D-01, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.595140 4 C s 126 -6.049330 5 C s
281 -4.474738 11 C s 155 4.376559 6 C s
128 3.550028 5 C py 194 -3.480531 8 C s
159 2.862741 6 C s 156 -2.595448 6 C px
99 -2.362589 4 C py 257 -2.363767 10 C px
Vector 287 Occ=0.000000D+00 E= 3.603445D+00
MO Center= 2.1D-01, 1.1D-01, 1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.041188 11 C s 97 -5.248706 4 C s
194 4.692495 8 C s 252 -3.208603 10 C s
99 3.042966 4 C py 283 2.808759 11 C py
155 -2.687386 6 C s 198 -2.399112 8 C s
159 -2.089716 6 C s 257 2.098247 10 C px
Vector 288 Occ=0.000000D+00 E= 3.633299D+00
MO Center= -5.5D-02, 5.5D-01, -1.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.991372 8 C s 252 -3.643825 10 C s
155 -2.877866 6 C s 314 2.714015 12 N s
253 -2.137479 10 C px 159 1.582293 6 C s
343 -1.572911 13 O s 99 1.455572 4 C py
256 -1.451342 10 C s 128 -1.386994 5 C py
Vector 289 Occ=0.000000D+00 E= 3.642134D+00
MO Center= 5.1D-01, 7.8D-01, 6.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.869859 6 C s 161 -2.707366 6 C py
198 -2.430851 8 C s 281 2.409028 11 C s
159 2.259683 6 C s 126 -2.073855 5 C s
130 2.080742 5 C s 128 2.019755 5 C py
158 -1.812318 6 C pz 200 -1.780683 8 C py
Vector 290 Occ=0.000000D+00 E= 3.663578D+00
MO Center= 2.0D-01, 1.7D-02, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.960834 4 C s 281 -4.739212 11 C s
198 -3.062156 8 C s 99 -2.848609 4 C py
159 -2.303560 6 C s 196 2.252213 8 C py
130 2.211015 5 C s 194 2.096534 8 C s
157 2.039513 6 C py 283 -1.906005 11 C py
Vector 291 Occ=0.000000D+00 E= 3.677987D+00
MO Center= 1.2D-01, 2.6D-01, 2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.470390 10 C s 194 -5.916131 8 C s
281 -5.842253 11 C s 97 4.605667 4 C s
126 -3.316249 5 C s 155 3.199378 6 C s
254 2.441194 10 C py 172 -2.339734 6 C dyy
122 2.240630 5 C s 389 -2.169994 15 H s
Vector 292 Occ=0.000000D+00 E= 3.695439D+00
MO Center= 2.6D-01, 4.4D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.882997 11 C s 176 -2.725274 7 H s
254 -2.679223 10 C py 314 -2.264972 12 N s
253 2.247243 10 C px 151 2.222803 6 C s
310 -2.174543 12 N s 122 -2.121683 5 C s
389 2.023307 15 H s 169 1.925198 6 C dxx
Vector 293 Occ=0.000000D+00 E= 3.730837D+00
MO Center= 4.3D-01, 3.2D-01, 4.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.860488 4 C s 281 -4.590925 11 C s
252 4.043723 10 C s 159 -3.512615 6 C s
283 -3.465438 11 C py 126 -3.293836 5 C s
256 2.901285 10 C s 155 2.802578 6 C s
267 2.629587 10 C dxy 99 -2.585456 4 C py
Vector 294 Occ=0.000000D+00 E= 3.795038D+00
MO Center= -1.2D-01, 4.8D-01, -4.2D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 4.016202 15 H s 256 3.852046 10 C s
159 -3.659377 6 C s 143 -3.358329 5 C dyy
161 3.201442 6 C py 200 3.151806 8 C py
257 3.107721 10 C px 115 -2.470764 4 C dyz
283 -2.444487 11 C py 126 2.144594 5 C s
Vector 295 Occ=0.000000D+00 E= 3.807614D+00
MO Center= 4.6D-01, 6.6D-02, 4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.672167 4 C s 194 -4.369977 8 C s
283 -4.100219 11 C py 99 -3.431023 4 C py
155 3.178790 6 C s 267 2.827186 10 C dxy
156 -2.449356 6 C px 253 2.416426 10 C px
281 -2.354684 11 C s 211 2.283125 8 C dyy
Vector 296 Occ=0.000000D+00 E= 3.819086D+00
MO Center= -7.5D-02, 5.1D-01, 1.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.516406 11 C s 155 3.078424 6 C s
176 3.016796 7 H s 198 2.948382 8 C s
151 -2.886349 6 C s 252 -2.748755 10 C s
126 -2.566966 5 C s 99 2.277825 4 C py
130 -2.244804 5 C s 97 -2.218206 4 C s
Vector 297 Occ=0.000000D+00 E= 3.860367D+00
MO Center= 2.3D-01, 6.5D-01, 2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.118156 6 C s 114 -2.603355 4 C dyy
283 2.565841 11 C py 159 -2.518495 6 C s
101 2.404874 4 C s 277 2.085004 11 C s
95 2.059204 4 C py 209 2.064891 8 C dxy
298 2.036822 11 C dyy 72 1.894283 3 O s
Vector 298 Occ=0.000000D+00 E= 3.913194D+00
MO Center= -9.6D-02, 4.4D-01, -5.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.773238 10 C s 281 -8.447629 11 C s
97 7.096990 4 C s 194 -6.742394 8 C s
126 -6.086682 5 C s 155 5.910588 6 C s
159 4.053101 6 C s 254 3.549006 10 C py
101 -3.120323 4 C s 128 2.802217 5 C py
Vector 299 Occ=0.000000D+00 E= 3.923696D+00
MO Center= 3.3D-01, -2.5D-01, 5.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.128195 10 C s 281 -4.171566 11 C s
126 -3.981447 5 C s 194 -3.425501 8 C s
97 3.305367 4 C s 254 2.350078 10 C py
314 2.091222 12 N s 389 -2.092963 15 H s
143 2.031581 5 C dyy 198 1.914542 8 C s
Vector 300 Occ=0.000000D+00 E= 3.952696D+00
MO Center= 1.0D+00, 1.5D+00, 1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.379064 8 C s 130 -2.782995 5 C s
101 2.160318 4 C s 126 2.015681 5 C s
159 -1.679985 6 C s 100 -1.567521 4 C pz
43 -1.506079 2 N s 257 -1.190304 10 C px
283 -1.126460 11 C py 102 1.089268 4 C px
Vector 301 Occ=0.000000D+00 E= 3.966079D+00
MO Center= 7.4D-01, 4.9D-01, 7.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 -4.753649 6 C dxy 155 4.719700 6 C s
176 4.736761 7 H s 281 -4.077272 11 C s
171 -3.618421 6 C dxz 254 2.645842 10 C py
126 -2.531450 5 C s 161 -2.391403 6 C py
209 -2.396381 8 C dxy 173 -2.258026 6 C dyz
Vector 302 Occ=0.000000D+00 E= 3.982085D+00
MO Center= 2.3D-01, 7.2D-01, 3.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.805078 5 C s 97 -6.857532 4 C s
155 -5.983542 6 C s 281 5.761288 11 C s
122 -5.112983 5 C s 143 -4.692247 5 C dyy
389 4.574989 15 H s 151 3.543291 6 C s
176 -3.520341 7 H s 252 -3.217117 10 C s
Vector 303 Occ=0.000000D+00 E= 4.005984D+00
MO Center= 9.0D-01, 1.8D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.662429 6 C s 155 3.537122 6 C s
126 -2.962879 5 C s 194 -2.783042 8 C s
281 -2.310084 11 C s 101 -2.126334 4 C s
252 2.063290 10 C s 97 1.866558 4 C s
170 1.699100 6 C dxy 209 1.673587 8 C dxy
Vector 304 Occ=0.000000D+00 E= 4.077205D+00
MO Center= 4.7D-01, 1.7D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.119852 4 C s 298 -3.999112 11 C dyy
97 -3.844184 4 C s 277 -3.467467 11 C s
151 3.113870 6 C s 281 3.095932 11 C s
114 2.812002 4 C dyy 172 2.637880 6 C dyy
198 2.598756 8 C s 176 -2.555264 7 H s
Vector 305 Occ=0.000000D+00 E= 4.128728D+00
MO Center= 8.4D-01, 4.2D-01, 7.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.978122 15 H s 252 -2.784458 10 C s
143 -2.609812 5 C dyy 209 2.426516 8 C dxy
171 2.382952 6 C dxz 176 -2.236429 7 H s
170 2.222628 6 C dxy 159 2.121171 6 C s
97 1.985934 4 C s 223 -1.857779 9 O s
Vector 306 Occ=0.000000D+00 E= 4.154464D+00
MO Center= 6.6D-01, 1.1D+00, 7.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.539718 4 C s 126 -3.438396 5 C s
256 3.207853 10 C s 252 -2.705294 10 C s
194 2.409113 8 C s 200 2.299791 8 C py
257 2.281176 10 C px 161 2.247151 6 C py
281 -2.070385 11 C s 93 -1.865592 4 C s
Vector 307 Occ=0.000000D+00 E= 4.216805D+00
MO Center= 1.0D+00, 1.6D+00, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.713214 6 C s 159 -5.813781 6 C s
126 -4.588438 5 C s 127 -4.569922 5 C px
157 4.540924 6 C py 198 -4.043144 8 C s
156 -3.697165 6 C px 99 -3.607685 4 C py
101 3.553890 4 C s 129 -3.277127 5 C pz
Vector 308 Occ=0.000000D+00 E= 4.253456D+00
MO Center= 1.0D+00, 5.7D-01, 9.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.288122 7 H s 159 3.853199 6 C s
171 -3.346258 6 C dxz 252 2.925432 10 C s
101 -2.842434 4 C s 155 -2.746808 6 C s
389 -2.686652 15 H s 281 -2.483307 11 C s
194 2.411994 8 C s 143 2.334651 5 C dyy
Vector 309 Occ=0.000000D+00 E= 4.308941D+00
MO Center= 1.3D-01, 5.5D-01, 2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 4.065729 11 C dyy 115 -3.400480 4 C dyz
209 3.016809 8 C dxy 170 2.869297 6 C dxy
281 2.874727 11 C s 151 -2.696935 6 C s
172 -2.644080 6 C dyy 198 2.610399 8 C s
277 2.615273 11 C s 266 -2.569723 10 C dxx
Vector 310 Occ=0.000000D+00 E= 4.400862D+00
MO Center= -5.5D-01, -9.9D-01, -7.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.254280 11 C py 99 2.836836 4 C py
198 -2.459332 8 C s 97 -2.180661 4 C s
253 -1.825511 10 C px 281 1.741863 11 C s
101 -1.609894 4 C s 343 1.585029 13 O s
130 1.495766 5 C s 317 -1.492137 12 N pz
Vector 311 Occ=0.000000D+00 E= 4.437323D+00
MO Center= -7.8D-01, 7.1D-01, -8.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.775873 6 C s 101 -6.720855 4 C s
103 -3.426159 4 C py 131 -3.236976 5 C px
72 -2.715541 3 O s 104 -2.660012 4 C pz
45 2.484242 2 N py 133 -2.248122 5 C pz
130 -2.100884 5 C s 160 -1.990963 6 C px
Vector 312 Occ=0.000000D+00 E= 4.524330D+00
MO Center= -2.5D-02, 4.9D-01, 9.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.656425 11 C s 126 3.423182 5 C s
97 2.500234 4 C s 277 1.593617 11 C s
93 -1.278487 4 C s 223 1.218232 9 O s
249 1.158973 10 C px 132 1.141668 5 C py
176 -1.110448 7 H s 122 -1.010913 5 C s
Vector 313 Occ=0.000000D+00 E= 4.609255D+00
MO Center= -2.0D-01, -9.4D-01, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.883162 4 C s 198 2.666298 8 C s
389 -2.611682 15 H s 143 2.231521 5 C dyy
159 -1.964788 6 C s 97 1.952221 4 C s
176 1.960390 7 H s 103 1.806982 4 C py
252 -1.772564 10 C s 133 1.616339 5 C pz
Vector 314 Occ=0.000000D+00 E= 4.691404D+00
MO Center= -6.4D-01, 1.5D+00, -8.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.293298 2 N s 126 -2.012656 5 C s
252 1.855757 10 C s 101 1.813189 4 C s
122 1.674519 5 C s 114 -1.636605 4 C dyy
248 -1.604402 10 C s 93 -1.555533 4 C s
159 -1.390052 6 C s 298 1.374347 11 C dyy
Vector 315 Occ=0.000000D+00 E= 4.748837D+00
MO Center= 1.2D-01, -2.9D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.603392 15 H s 176 -3.136967 7 H s
143 -2.920940 5 C dyy 97 -2.524373 4 C s
171 2.306951 6 C dxz 310 -2.080323 12 N s
93 1.997065 4 C s 144 -1.678120 5 C dyz
159 -1.662256 6 C s 101 1.632809 4 C s
Vector 316 Occ=0.000000D+00 E= 4.805013D+00
MO Center= -5.1D-01, 1.3D+00, -6.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.106094 5 C s 159 2.098027 6 C s
256 -1.555702 10 C s 298 -1.209819 11 C dyy
48 1.067370 2 N dxy 257 -1.067496 10 C px
54 -1.010907 2 N dxy 283 -0.989653 11 C py
99 -0.948565 4 C py 132 0.953181 5 C py
Vector 317 Occ=0.000000D+00 E= 4.828725D+00
MO Center= 8.9D-01, 5.9D-01, 1.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.294670 6 C s 194 1.660073 8 C s
389 1.432997 15 H s 177 -1.343597 7 H s
160 1.301971 6 C px 130 1.270016 5 C s
126 1.248491 5 C s 200 -1.206023 8 C py
201 -1.190222 8 C pz 176 -1.179991 7 H s
Vector 318 Occ=0.000000D+00 E= 4.853712D+00
MO Center= -2.6D-01, -5.5D-01, 8.0D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.533335 10 C s 256 2.393887 10 C s
281 -2.092569 11 C s 200 1.692464 8 C py
257 1.649676 10 C px 159 -1.555210 6 C s
283 1.343777 11 C py 310 -1.297335 12 N s
161 1.221408 6 C py 143 -1.144808 5 C dyy
Vector 319 Occ=0.000000D+00 E= 4.863947D+00
MO Center= -7.5D-01, 1.1D+00, -9.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.987879 10 C s 281 -2.412757 11 C s
126 -2.085293 5 C s 310 -1.524675 12 N s
155 1.494582 6 C s 39 1.292927 2 N s
97 1.091365 4 C s 389 -1.083040 15 H s
128 1.054612 5 C py 122 0.991427 5 C s
Vector 320 Occ=0.000000D+00 E= 4.897510D+00
MO Center= -4.2D-01, -1.6D+00, 1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.012380 11 C s 97 -3.275082 4 C s
252 -2.968594 10 C s 155 -2.522087 6 C s
126 1.712495 5 C s 254 -1.537761 10 C py
223 1.407172 9 O s 198 1.268866 8 C s
196 1.210205 8 C py 209 1.179626 8 C dxy
Vector 321 Occ=0.000000D+00 E= 4.994773D+00
MO Center= -4.7D-01, 5.9D-01, -4.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.270706 3 O s 310 2.278650 12 N s
45 -1.721134 2 N py 14 -1.644940 1 O s
95 1.357730 4 C py 281 -1.343767 11 C s
298 1.346706 11 C dyy 277 1.108941 11 C s
268 -1.096596 10 C dxz 97 1.074781 4 C s
Vector 322 Occ=0.000000D+00 E= 5.001056D+00
MO Center= -2.0D-01, -1.7D+00, 4.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.031407 13 O s 372 -2.173216 14 O s
317 -1.973072 12 N pz 315 -1.912128 12 N px
314 -1.442737 12 N s 256 1.422577 10 C s
310 -1.406686 12 N s 259 1.337492 10 C pz
97 1.281640 4 C s 328 -1.192537 12 N dyz
Vector 323 Occ=0.000000D+00 E= 5.021681D+00
MO Center= -5.4D-01, 1.4D+00, -8.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.401492 8 C s 343 -1.534136 13 O s
130 -1.516503 5 C s 14 -1.499165 1 O s
97 -1.396765 4 C s 317 1.143241 12 N pz
372 1.078192 14 O s 257 -0.987015 10 C px
159 0.957941 6 C s 315 0.945213 12 N px
Vector 324 Occ=0.000000D+00 E= 5.042921D+00
MO Center= -1.0D+00, 2.0D+00, -1.7D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 1.514479 10 C s 281 -1.245863 11 C s
155 1.190380 6 C s 198 -1.150867 8 C s
7 -1.045027 1 O px 44 1.000041 2 N px
126 -0.942374 5 C s 130 0.928415 5 C s
65 -0.878587 3 O px 161 -0.848371 6 C py
Vector 325 Occ=0.000000D+00 E= 5.045354D+00
MO Center= -4.7D-01, -8.3D-01, -1.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -5.085258 10 C s 198 4.710944 8 C s
257 -4.080756 10 C px 259 -3.502508 10 C pz
372 2.932258 14 O s 159 2.852750 6 C s
315 2.851176 12 N px 72 2.617583 3 O s
45 -2.550353 2 N py 14 -2.485999 1 O s
Vector 326 Occ=0.000000D+00 E= 5.056069D+00
MO Center= -6.8D-01, -6.6D-01, -3.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.127566 6 C s 198 -2.078768 8 C s
200 -1.959583 8 C py 281 -1.623736 11 C s
314 1.616063 12 N s 130 1.440317 5 C s
258 1.244234 10 C py 160 1.236896 6 C px
43 -1.177651 2 N s 14 1.147154 1 O s
Vector 327 Occ=0.000000D+00 E= 5.058328D+00
MO Center= -6.2D-01, -1.9D+00, -1.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.610034 6 C s 256 -2.356783 10 C s
257 -2.067662 10 C px 97 1.654868 4 C s
14 1.586880 1 O s 200 -1.552510 8 C py
281 -1.542794 11 C s 287 1.394646 11 C py
283 -1.340720 11 C py 45 1.328462 2 N py
Vector 328 Occ=0.000000D+00 E= 5.073803D+00
MO Center= -1.5D-01, -6.7D-01, 1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.436400 8 C s 130 -2.298956 5 C s
314 -2.167112 12 N s 43 -1.998474 2 N s
281 -1.942080 11 C s 101 1.759324 4 C s
159 -1.673234 6 C s 97 1.616547 4 C s
194 -1.387333 8 C s 72 1.257698 3 O s
Vector 329 Occ=0.000000D+00 E= 5.089088D+00
MO Center= -4.9D-01, 1.1D+00, -8.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.216178 8 C s 101 3.303980 4 C s
130 -3.199344 5 C s 256 -3.169407 10 C s
257 -2.310774 10 C px 43 2.118305 2 N s
259 -2.116516 10 C pz 57 1.972293 2 N dyz
115 -1.845329 4 C dyz 102 1.743119 4 C px
Vector 330 Occ=0.000000D+00 E= 5.116057D+00
MO Center= 1.3D+00, -8.7D-01, 7.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.543064 6 C s 201 -1.926161 8 C pz
257 -1.700482 10 C px 200 -1.500672 8 C py
256 -1.469825 10 C s 161 -1.440041 6 C py
314 -1.424178 12 N s 198 -1.280195 8 C s
122 -1.171084 5 C s 222 1.172773 9 O pz
Vector 331 Occ=0.000000D+00 E= 5.151061D+00
MO Center= 8.5D-01, 1.3D+00, 9.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.535702 5 C dyy 151 -2.124500 6 C s
169 -1.961018 6 C dxx 171 -1.909692 6 C dxz
122 1.791059 5 C s 314 -1.761935 12 N s
256 1.635884 10 C s 152 1.598441 6 C px
259 1.561141 10 C pz 123 1.455528 5 C px
Vector 332 Occ=0.000000D+00 E= 5.197188D+00
MO Center= -2.8D-01, -1.4D+00, 1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.231097 12 N s 314 -5.763631 12 N s
281 -3.881012 11 C s 155 3.449219 6 C s
126 -3.210308 5 C s 39 2.997949 2 N s
43 -2.751183 2 N s 194 -2.761418 8 C s
343 2.457825 13 O s 248 -2.284266 10 C s
Vector 333 Occ=0.000000D+00 E= 5.238031D+00
MO Center= -5.0D-01, 1.3D+00, -7.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.447971 2 N s 281 -3.375079 11 C s
43 -3.342492 2 N s 93 -3.289774 4 C s
126 -3.262224 5 C s 114 -2.714759 4 C dyy
252 2.531869 10 C s 100 2.343720 4 C pz
159 2.316457 6 C s 279 2.169557 11 C py
Vector 334 Occ=0.000000D+00 E= 5.356715D+00
MO Center= 5.2D-01, -1.5D+00, 5.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 3.617461 10 C s 200 3.149548 8 C py
159 -2.842266 6 C s 161 2.774471 6 C py
257 2.777297 10 C px 155 2.503463 6 C s
201 1.877323 8 C pz 126 -1.738111 5 C s
196 -1.732999 8 C py 157 -1.690446 6 C py
Vector 335 Occ=0.000000D+00 E= 5.431132D+00
MO Center= -2.7D-01, -1.8D+00, 3.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 2.417546 12 N dxz 198 1.805825 8 C s
312 -1.614305 12 N py 155 -1.507644 6 C s
327 -1.361833 12 N dyy 57 -1.348519 2 N dyz
268 -1.267979 10 C dxz 101 1.259311 4 C s
254 -1.183571 10 C py 194 1.130896 8 C s
Vector 336 Occ=0.000000D+00 E= 5.464742D+00
MO Center= -1.2D-01, 2.0D-01, -3.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.514611 2 N dyz 155 -2.240769 6 C s
126 2.155136 5 C s 267 1.975000 10 C dxy
196 1.964988 8 C py 328 1.645233 12 N dyz
277 1.608973 11 C s 100 -1.532431 4 C pz
270 1.506708 10 C dyz 115 -1.411593 4 C dyz
Vector 337 Occ=0.000000D+00 E= 5.471860D+00
MO Center= -1.5D-01, 9.9D-02, -2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.852897 11 C py 97 -2.352306 4 C s
57 2.339070 2 N dyz 253 -2.315392 10 C px
281 2.031829 11 C s 99 2.006929 4 C py
161 1.862457 6 C py 267 -1.839990 10 C dxy
114 -1.732148 4 C dyy 279 1.691992 11 C py
Vector 338 Occ=0.000000D+00 E= 5.478468D+00
MO Center= -9.0D-01, 1.5D+00, -1.3D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.643642 4 C dyz 56 -1.986141 2 N dyy
58 1.868086 2 N dzz 281 -1.632156 11 C s
113 1.392598 4 C dxz 55 1.270787 2 N dxz
116 1.227152 4 C dzz 42 1.187855 2 N pz
8 -1.181766 1 O py 122 -1.178184 5 C s
Vector 339 Occ=0.000000D+00 E= 6.340846D+00
MO Center= -5.8D-01, -1.8D+00, 1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 2.303245 10 C s 310 2.243096 12 N s
198 -2.020550 8 C s 314 -1.897445 12 N s
306 -1.826939 12 N s 326 -1.497000 12 N dxz
329 -1.393323 12 N dzz 324 -1.366740 12 N dxx
257 1.322746 10 C px 259 1.193275 10 C pz
Vector 340 Occ=0.000000D+00 E= 6.348285D+00
MO Center= 8.8D-01, -2.0D-01, 1.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 2.298488 8 C s 176 2.101069 7 H s
209 -2.021720 8 C dxy 171 -1.834091 6 C dxz
208 1.769124 8 C dxx 39 -1.603174 2 N s
191 1.525832 8 C px 220 1.514633 9 O px
169 -1.429084 6 C dxx 122 1.409749 5 C s
Vector 341 Occ=0.000000D+00 E= 6.381254D+00
MO Center= 3.4D-01, 7.8D-01, -3.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.354065 8 C dxy 171 1.613522 6 C dxz
191 -1.601133 8 C px 176 -1.570191 7 H s
115 -1.486405 4 C dyz 66 1.420424 3 O py
56 1.403014 2 N dyy 298 1.364407 11 C dyy
314 1.336127 12 N s 39 -1.310959 2 N s
Vector 342 Occ=0.000000D+00 E= 6.437806D+00
MO Center= -1.1D+00, 2.2D+00, -1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.960366 2 N py 99 -1.646987 4 C py
14 1.625289 1 O s 38 1.516379 2 N pz
41 1.513162 2 N py 9 1.364778 1 O pz
72 -1.332606 3 O s 68 -1.294049 3 O s
10 1.284859 1 O s 66 1.272152 3 O py
Vector 343 Occ=0.000000D+00 E= 6.440295D+00
MO Center= -3.8D-01, -2.7D+00, 6.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 2.036104 12 N pz 343 -1.776829 13 O s
307 1.665889 12 N px 313 1.488254 12 N pz
328 -1.470585 12 N dyz 372 1.440993 14 O s
338 1.394662 13 O pz 368 1.313572 14 O s
325 -1.286120 12 N dxy 339 -1.241590 13 O s
Vector 344 Occ=0.000000D+00 E= 6.726955D+00
MO Center= -1.1D+00, 2.3D+00, -1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.439643 11 C s 19 -1.286107 1 O dxy
78 -0.840381 3 O dxz 159 0.804544 6 C s
252 -0.707236 10 C s 126 -0.667902 5 C s
99 0.658733 4 C py 25 0.624590 1 O dxy
101 -0.574754 4 C s 22 0.549592 1 O dyz
Vector 345 Occ=0.000000D+00 E= 6.740629D+00
MO Center= -3.7D-01, -2.8D+00, 7.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.129414 4 C s 155 1.068506 6 C s
283 -1.062064 11 C py 194 -1.040451 8 C s
256 0.811701 10 C s 351 -0.790427 13 O dyz
347 0.700271 13 O dxx 252 -0.687651 10 C s
377 -0.683719 14 O dxy 198 -0.674163 8 C s
Vector 346 Occ=0.000000D+00 E= 6.755392D+00
MO Center= -9.9D-01, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.989340 3 O dxz 19 0.899865 1 O dxy
39 -0.737718 2 N s 198 0.720918 8 C s
281 0.703346 11 C s 99 0.681921 4 C py
130 -0.631838 5 C s 20 -0.620520 1 O dxz
84 0.514136 3 O dxz 101 -0.511267 4 C s
Vector 347 Occ=0.000000D+00 E= 6.778773D+00
MO Center= -4.3D-01, -2.6D+00, 4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.930839 4 C s 281 -1.464031 11 C s
283 -1.315241 11 C py 103 1.055090 4 C py
101 0.957356 4 C s 99 -0.870696 4 C py
253 0.822856 10 C px 377 -0.791061 14 O dxy
198 0.656639 8 C s 200 -0.635570 8 C py
Vector 348 Occ=0.000000D+00 E= 6.799811D+00
MO Center= 2.0D+00, -1.3D+00, 9.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.071374 9 O dyz 232 -0.865931 9 O dxy
343 -0.751235 13 O s 236 0.683273 9 O dzz
281 0.659640 11 C s 283 0.650480 11 C py
252 -0.640938 10 C s 99 0.595996 4 C py
241 -0.587453 9 O dyz 97 -0.577659 4 C s
Vector 349 Occ=0.000000D+00 E= 6.819923D+00
MO Center= -9.1D-01, 1.9D+00, -1.4D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.650287 2 N s 101 -1.127616 4 C s
159 1.045969 6 C s 281 -0.983969 11 C s
99 -0.958359 4 C py 78 -0.942805 3 O dxz
314 -0.809210 12 N s 103 -0.772218 4 C py
72 -0.691933 3 O s 132 0.659597 5 C py
Vector 350 Occ=0.000000D+00 E= 6.828913D+00
MO Center= -6.0D-01, -1.6D+00, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.030587 12 N s 194 -1.224349 8 C s
159 1.213276 6 C s 256 -1.193500 10 C s
380 0.989363 14 O dyz 281 -0.920927 11 C s
348 -0.878795 13 O dxy 101 -0.842719 4 C s
343 -0.817788 13 O s 254 0.810006 10 C py
Vector 351 Occ=0.000000D+00 E= 6.836719D+00
MO Center= -7.8D-01, -1.5D+00, -1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.242953 12 N pz 99 -0.995042 4 C py
343 -0.988182 13 O s 368 0.985397 14 O s
311 0.959945 12 N px 380 -0.963543 14 O dyz
339 -0.951785 13 O s 281 -0.906968 11 C s
41 0.902212 2 N py 97 0.893838 4 C s
Vector 352 Occ=0.000000D+00 E= 6.839893D+00
MO Center= -7.4D-01, 3.9D-01, -8.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.368039 2 N py 68 -1.153507 3 O s
256 1.153258 10 C s 252 1.046195 10 C s
10 0.994471 1 O s 314 -0.869100 12 N s
348 0.868055 13 O dxy 42 0.803382 2 N pz
259 0.807190 10 C pz 368 -0.759010 14 O s
Vector 353 Occ=0.000000D+00 E= 6.861917D+00
MO Center= 2.2D+00, -1.2D+00, 1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.506455 8 C dxy 314 -1.334558 12 N s
212 1.080859 8 C dyz 233 1.072006 9 O dxz
235 1.068248 9 O dyz 170 1.007058 6 C dxy
266 -1.010123 10 C dxx 298 0.969803 11 C dyy
248 -0.951698 10 C s 126 0.911887 5 C s
Vector 354 Occ=0.000000D+00 E= 6.933303D+00
MO Center= -1.0D+00, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.493125 11 C s 77 1.319489 3 O dxy
99 1.075768 4 C py 126 -0.989338 5 C s
83 -0.955491 3 O dxy 283 0.849805 11 C py
20 0.813023 1 O dxz 54 -0.635711 2 N dxy
26 -0.611908 1 O dxz 80 -0.603084 3 O dyz
Vector 355 Occ=0.000000D+00 E= 6.947908D+00
MO Center= -3.5D-01, -2.8D+00, 7.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.361690 11 C py 97 1.331919 4 C s
253 0.872539 10 C px 194 -0.850963 8 C s
348 0.831044 13 O dxy 252 -0.767508 10 C s
352 0.712008 13 O dzz 380 0.647965 14 O dyz
99 -0.642806 4 C py 155 0.637342 6 C s
Vector 356 Occ=0.000000D+00 E= 6.968839D+00
MO Center= -9.9D-01, 1.7D+00, -1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.556698 4 C s 126 -1.476082 5 C s
281 -1.342286 11 C s 77 1.040372 3 O dxy
252 0.841119 10 C s 159 0.770723 6 C s
83 -0.716233 3 O dxy 19 -0.676307 1 O dxy
155 0.664882 6 C s 20 -0.661563 1 O dxz
Vector 357 Occ=0.000000D+00 E= 6.988021D+00
MO Center= -7.3D-01, -2.1D+00, 1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.177882 11 C s 252 -2.731275 10 C s
155 -1.574913 6 C s 254 -1.494788 10 C py
126 1.475556 5 C s 97 -1.231602 4 C s
253 1.173167 10 C px 196 1.125879 8 C py
282 0.845463 11 C px 283 -0.830712 11 C py
Vector 358 Occ=0.000000D+00 E= 7.032453D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -1.093282 9 O dyz 233 1.036233 9 O dxz
241 0.811261 9 O dyz 239 -0.760313 9 O dxz
231 -0.744200 9 O dxx 254 -0.705623 10 C py
253 -0.697812 10 C px 159 0.682923 6 C s
281 0.667399 11 C s 212 0.554396 8 C dyz
Vector 359 Occ=0.000000D+00 E= 7.040054D+00
MO Center= -1.0D+00, 2.4D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.241721 3 O dyz 155 -1.070806 6 C s
41 -1.013675 2 N py 22 -0.867496 1 O dyz
86 -0.863900 3 O dyz 10 -0.792250 1 O s
99 0.764471 4 C py 68 0.759855 3 O s
42 -0.731629 2 N pz 97 -0.662106 4 C s
Vector 360 Occ=0.000000D+00 E= 7.046449D+00
MO Center= -4.8D-01, -2.8D+00, 5.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.318669 11 C s 97 -1.096090 4 C s
349 -0.951966 13 O dxz 252 -0.925080 10 C s
313 0.871984 12 N pz 378 0.786423 14 O dxz
339 -0.743634 13 O s 368 0.729595 14 O s
377 -0.699742 14 O dxy 99 0.694306 4 C py
Vector 361 Occ=0.000000D+00 E= 7.178109D+00
MO Center= -6.0D-01, -2.0D+00, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.560684 12 N s 281 1.478439 11 C s
314 -1.483324 12 N s 312 -1.355000 12 N py
256 1.254459 10 C s 254 -1.046188 10 C py
39 -1.023290 2 N s 99 0.981015 4 C py
377 -0.978379 14 O dxy 383 0.949005 14 O dxy
Vector 362 Occ=0.000000D+00 E= 7.182439D+00
MO Center= -9.8D-01, 1.6D+00, -1.4D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.358787 4 C s 39 2.303814 2 N s
283 1.877694 11 C py 43 1.621434 2 N s
252 1.560204 10 C s 100 1.517807 4 C pz
42 1.271289 2 N pz 41 -1.188852 2 N py
80 -1.046722 3 O dyz 57 1.009015 2 N dyz
Vector 363 Occ=0.000000D+00 E= 7.275514D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.360076 6 C s 155 -2.028190 6 C s
211 -1.756184 8 C dyy 223 1.614143 9 O s
209 1.343667 8 C dxy 151 1.279848 6 C s
256 -1.249739 10 C s 200 -1.179738 8 C py
210 1.151100 8 C dxz 101 -1.141745 4 C s
Vector 364 Occ=0.000000D+00 E= 7.285686D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.961314 9 O s 252 -4.065682 10 C s
155 -2.986849 6 C s 195 -2.957254 8 C px
208 -2.642660 8 C dxx 194 2.356750 8 C s
224 -2.204081 9 O px 126 2.193010 5 C s
196 2.095450 8 C py 225 1.983329 9 O py
Vector 365 Occ=0.000000D+00 E= 7.382529D+00
MO Center= -9.5D-01, 2.3D+00, -1.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.556981 3 O s 10 2.841645 1 O s
43 2.489698 2 N s 198 2.253747 8 C s
256 -2.174072 10 C s 70 -1.748914 3 O py
39 -1.623662 2 N s 281 -1.596000 11 C s
101 1.432916 4 C s 35 -1.406382 2 N s
Vector 366 Occ=0.000000D+00 E= 7.385231D+00
MO Center= -5.3D-01, -2.6D+00, 5.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.232028 14 O s 339 3.061075 13 O s
314 2.776064 12 N s 155 2.218248 6 C s
126 -1.901897 5 C s 312 1.873894 12 N py
198 -1.617695 8 C s 194 -1.528038 8 C s
310 -1.459442 12 N s 306 -1.365926 12 N s
Vector 367 Occ=0.000000D+00 E= 7.431123D+00
MO Center= -5.8D-01, -2.1D+00, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.928358 13 O s 368 -3.879370 14 O s
313 -2.662308 12 N pz 311 -2.422783 12 N px
68 1.692026 3 O s 10 -1.285775 1 O s
41 -1.215014 2 N py 252 1.180555 10 C s
342 -1.183270 13 O pz 369 -1.158001 14 O px
Vector 368 Occ=0.000000D+00 E= 7.450423D+00
MO Center= -1.0D+00, 1.6D+00, -1.6D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.073500 1 O s 68 -4.038855 3 O s
99 -3.473538 4 C py 41 3.437995 2 N py
281 -3.175020 11 C s 97 2.682733 4 C s
42 2.603911 2 N pz 283 -2.439550 11 C py
13 1.777118 1 O pz 155 1.756146 6 C s
Vector 369 Occ=0.000000D+00 E= 8.567346D+00
MO Center= -3.8D-01, 1.2D-01, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.408720 11 C s 281 3.426359 11 C s
97 3.354986 4 C s 93 3.333923 4 C s
248 2.853189 10 C s 43 -2.449544 2 N s
252 2.437140 10 C s 289 -2.308321 11 C dxx
294 -2.311002 11 C dzz 292 -2.233999 11 C dyy
Vector 370 Occ=0.000000D+00 E= 8.647956D+00
MO Center= 7.5D-01, 1.2D+00, 9.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.842850 5 C s 151 4.444406 6 C s
155 4.055901 6 C s 126 3.536612 5 C s
159 -2.471087 6 C s 101 2.450112 4 C s
137 -2.150602 5 C dyy 139 -2.144477 5 C dzz
168 -2.148430 6 C dzz 134 -2.133204 5 C dxx
Vector 371 Occ=0.000000D+00 E= 8.798488D+00
MO Center= -3.8D-02, 1.5D-01, 1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.731688 4 C s 252 -5.699857 10 C s
248 -4.270415 10 C s 93 4.118572 4 C s
314 3.155252 12 N s 43 -2.424883 2 N s
260 2.185536 10 C dxx 265 2.187212 10 C dzz
263 2.175158 10 C dyy 105 -2.141822 4 C dxx
Vector 372 Occ=0.000000D+00 E= 8.850348D+00
MO Center= 1.4D+00, -3.2D-01, 8.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.597853 8 C s 190 5.726542 8 C s
198 -3.195436 8 C s 202 -2.949633 8 C dxx
205 -2.929718 8 C dyy 207 -2.918718 8 C dzz
159 -2.660191 6 C s 208 -2.642965 8 C dxx
211 -2.533604 8 C dyy 213 -2.535568 8 C dzz
Vector 373 Occ=0.000000D+00 E= 8.948659D+00
MO Center= 7.8D-01, 8.8D-01, 8.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.178662 6 C s 126 -6.434658 5 C s
159 -4.733493 6 C s 194 -3.637099 8 C s
151 3.548148 6 C s 122 -3.295514 5 C s
256 2.431957 10 C s 281 2.323815 11 C s
101 2.210501 4 C s 169 -2.182040 6 C dxx
Vector 374 Occ=0.000000D+00 E= 9.015668D+00
MO Center= -2.2D-01, 2.3D-01, -7.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.415183 11 C s 97 -8.326182 4 C s
252 -6.960154 10 C s 126 4.325885 5 C s
277 3.468534 11 C s 155 -3.318373 6 C s
43 2.910518 2 N s 93 -2.837250 4 C s
248 -2.779195 10 C s 194 2.750358 8 C s
Vector 375 Occ=0.000000D+00 E= 1.270626D+01
MO Center= -7.6D-01, 9.2D-01, -8.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.094875 2 N s 35 5.872583 2 N s
306 -3.576563 12 N s 310 -3.588266 12 N s
47 -2.777976 2 N dxx 50 -2.757030 2 N dyy
52 -2.767932 2 N dzz 198 2.281903 8 C s
53 -2.263413 2 N dxx 56 -2.260661 2 N dyy
Vector 376 Occ=0.000000D+00 E= 1.271726D+01
MO Center= -5.0D-01, -1.2D+00, -2.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.244359 12 N s 306 5.822488 12 N s
39 4.083164 2 N s 35 3.483205 2 N s
318 -2.764013 12 N dxx 321 -2.775061 12 N dyy
323 -2.765215 12 N dzz 256 2.514160 10 C s
324 -2.299517 12 N dxx 327 -2.296565 12 N dyy
Vector 377 Occ=0.000000D+00 E= 1.779229D+01
MO Center= 1.6D-01, -1.1D+00, 9.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.736587 12 N s 223 -4.406195 9 O s
219 -4.174751 9 O s 364 3.960868 14 O s
43 -3.763599 2 N s 368 3.533156 14 O s
335 3.255225 13 O s 339 3.270545 13 O s
6 -2.836571 1 O s 343 -2.781875 13 O s
Vector 378 Occ=0.000000D+00 E= 1.781301D+01
MO Center= 6.0D-01, -1.8D+00, 6.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.059506 12 N s 223 5.143920 9 O s
219 4.805283 9 O s 364 3.922901 14 O s
335 3.778482 13 O s 368 3.764153 14 O s
339 3.458197 13 O s 43 3.200260 2 N s
372 -3.188526 14 O s 343 -3.007410 13 O s
Vector 379 Occ=0.000000D+00 E= 1.783671D+01
MO Center= -1.3D-01, 1.2D+00, -9.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.142442 2 N s 101 -5.156561 4 C s
6 4.804994 1 O s 10 4.653529 1 O s
159 4.390965 6 C s 223 -4.317208 9 O s
64 4.056388 3 O s 219 -3.977425 9 O s
68 3.900494 3 O s 72 -3.849969 3 O s
Vector 380 Occ=0.000000D+00 E= 1.801291D+01
MO Center= -8.4D-01, 7.7D-01, -9.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.373953 3 O s 14 -5.252002 1 O s
68 -5.231714 3 O s 64 -4.592582 3 O s
10 4.491435 1 O s 343 4.231686 13 O s
6 3.947539 1 O s 159 -3.866515 6 C s
372 -3.806088 14 O s 45 -3.743419 2 N py
Vector 381 Occ=0.000000D+00 E= 1.803523D+01
MO Center= -6.4D-01, -1.0D+00, -9.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.734828 13 O s 372 -5.891839 14 O s
339 -5.283595 13 O s 72 -4.917809 3 O s
368 4.650538 14 O s 335 -4.501562 13 O s
14 4.326504 1 O s 364 4.017713 14 O s
68 3.902138 3 O s 198 -3.868645 8 C s
Vector 382 Occ=0.000000D+00 E= 3.490001D+01
MO Center= 7.1D-01, 6.6D-01, 7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.446251 4 C s 159 -4.463375 6 C s
155 4.287125 6 C s 151 3.671826 6 C s
314 -3.509167 12 N s 126 3.404765 5 C s
194 3.318514 8 C s 122 3.149795 5 C s
147 -2.707196 6 C s 43 -2.633831 2 N s
Vector 383 Occ=0.000000D+00 E= 3.563196D+01
MO Center= 2.8D-01, -3.4D-01, 1.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.046132 8 C s 281 -4.989469 11 C s
277 -4.930972 11 C s 252 -3.442849 10 C s
273 3.160715 11 C s 190 2.960363 8 C s
198 -2.796120 8 C s 186 -2.697231 8 C s
211 -2.264235 8 C dyy 208 -2.091044 8 C dxx
Vector 384 Occ=0.000000D+00 E= 3.573058D+01
MO Center= 5.5D-01, 6.3D-01, 5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.943422 8 C s 126 -5.313861 5 C s
198 -4.677208 8 C s 122 -3.913408 5 C s
281 3.287791 11 C s 190 3.041699 8 C s
118 2.980245 5 C s 130 2.924587 5 C s
159 -2.810694 6 C s 252 -2.804213 10 C s
Vector 385 Occ=0.000000D+00 E= 3.586241D+01
MO Center= 8.5D-01, 4.3D-01, 8.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.984928 6 C s 159 -5.400520 6 C s
126 -5.021202 5 C s 252 -4.675917 10 C s
151 3.690509 6 C s 194 -3.446249 8 C s
147 -3.345654 6 C s 248 -3.157397 10 C s
101 2.756265 4 C s 169 -2.669298 6 C dxx
Vector 386 Occ=0.000000D+00 E= 3.613217D+01
MO Center= -1.8D-01, 5.8D-01, -6.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.441015 4 C s 252 -5.105485 10 C s
93 4.828751 4 C s 89 -3.705580 4 C s
43 -3.218940 2 N s 248 -3.219708 10 C s
111 -2.568575 4 C dxx 116 -2.468835 4 C dzz
114 -2.365917 4 C dyy 244 2.343277 10 C s
Vector 387 Occ=0.000000D+00 E= 3.646343D+01
MO Center= 4.5D-03, 3.0D-01, 1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.277113 11 C s 97 -6.855599 4 C s
252 -6.549687 10 C s 126 4.478617 5 C s
248 -3.414051 10 C s 277 3.378621 11 C s
194 3.325062 8 C s 155 -3.130476 6 C s
122 3.067206 5 C s 93 -2.848532 4 C s
Vector 388 Occ=0.000000D+00 E= 5.107805D+01
MO Center= -6.8D-01, 2.5D-01, -6.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.242666 2 N s 310 -5.268694 12 N s
35 4.217728 2 N s 306 -3.560312 12 N s
31 -3.438703 2 N s 198 2.922758 8 C s
302 2.906462 12 N s 256 -2.648716 10 C s
53 -2.102574 2 N dxx 58 -2.080578 2 N dzz
Vector 389 Occ=0.000000D+00 E= 5.116500D+01
MO Center= -5.8D-01, -5.0D-01, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.462062 12 N s 39 5.725143 2 N s
306 4.158208 12 N s 35 3.486696 2 N s
302 -3.444072 12 N s 31 -2.911691 2 N s
256 2.571584 10 C s 327 -2.194449 12 N dyy
324 -2.115447 12 N dxx 329 -2.065633 12 N dzz
Vector 390 Occ=0.000000D+00 E= 6.750668D+01
MO Center= -4.1D-01, -1.5D+00, -3.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.516771 12 N s 368 4.496787 14 O s
43 -3.850086 2 N s 339 3.571542 13 O s
372 -3.577633 14 O s 364 3.351890 14 O s
343 -3.200963 13 O s 223 -2.923567 9 O s
256 -2.791696 10 C s 360 -2.784113 14 O s
Vector 391 Occ=0.000000D+00 E= 6.753899D+01
MO Center= 1.3D+00, -1.4D+00, 7.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.506655 9 O s 314 5.407644 12 N s
219 4.053180 9 O s 43 3.559621 2 N s
198 3.466172 8 C s 215 -3.474292 9 O s
343 -2.972745 13 O s 339 2.906965 13 O s
368 2.517503 14 O s 155 -2.412716 6 C s
Vector 392 Occ=0.000000D+00 E= 6.771696D+01
MO Center= -3.8D-01, 1.1D+00, -1.1D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.152282 2 N s 101 -5.627456 4 C s
10 4.940377 1 O s 159 4.723900 6 C s
14 -4.124112 1 O s 72 -3.912553 3 O s
223 -3.858406 9 O s 68 3.766949 3 O s
6 3.455227 1 O s 103 -3.284901 4 C py
Vector 393 Occ=0.000000D+00 E= 6.834744D+01
MO Center= -7.4D-01, 4.5D-01, -6.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.974938 3 O s 14 -5.353202 1 O s
68 -5.307400 3 O s 343 5.298347 13 O s
159 -4.724290 6 C s 372 -4.650279 14 O s
10 4.145638 1 O s 339 -4.103875 13 O s
45 -4.033156 2 N py 368 3.544714 14 O s
Vector 394 Occ=0.000000D+00 E= 6.846373D+01
MO Center= -6.3D-01, -6.2D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.337582 13 O s 372 -6.237539 14 O s
72 -6.170983 3 O s 339 -5.333925 13 O s
14 5.261434 1 O s 68 4.531003 3 O s
368 4.452441 14 O s 198 -4.399431 8 C s
317 -4.205664 12 N pz 45 4.080467 2 N py
center of mass
--------------
x = -0.02113939 y = -0.03951514 z = -0.02959689
moments of inertia (a.u.)
------------------
3428.006429980971 286.242570503851 -632.131152593457
286.242570503851 1645.786232907531 825.791705953916
-632.131152593457 825.791705953916 3409.794602823534
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.549984 0.104744 0.104744 0.340496
1 0 1 0 1.226442 0.521873 0.521873 0.182696
1 0 0 1 0.823227 0.379155 0.379155 0.064918
2 2 0 0 -55.863222 -235.400040 -235.400040 414.936859
2 1 1 0 2.752315 69.796460 69.796460 -136.840604
2 1 0 1 -3.054231 -163.455818 -163.455818 323.857406
2 0 2 0 -63.176585 -689.055040 -689.055040 1314.933495
2 0 1 1 8.033607 205.786222 205.786222 -403.538837
2 0 0 2 -56.450813 -240.490879 -240.490879 424.530946
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.661443 2.996937 -4.418871 0.000060 -0.000057 -0.000029
2 N -1.720302 4.003030 -2.589463 -0.000027 0.000086 -0.000005
3 O -1.355414 6.249288 -2.297934 -0.000062 -0.000074 0.000074
4 C -0.973526 2.350291 -0.524427 -0.000183 0.000066 -0.000304
5 C 0.681167 3.283702 1.478548 0.000032 0.000114 0.000224
6 C 2.471242 1.717817 2.355087 0.000232 -0.000019 0.000233
7 H 3.947460 2.361260 3.613639 -0.000066 0.000016 -0.000056
8 C 2.730698 -0.963523 1.507247 0.000025 0.000004 -0.000158
9 O 4.479495 -2.275945 2.068176 -0.000132 0.000017 0.000009
10 C 0.346533 -1.963847 0.169301 0.000173 -0.000167 0.000131
11 C -1.060461 -0.134624 -0.703562 -0.000064 0.000031 -0.000030
12 N -0.651043 -4.449687 0.878002 0.000014 -0.000089 0.000115
13 O 0.316510 -5.504003 2.657163 0.000068 0.000066 -0.000017
14 O -2.379007 -5.224290 -0.410398 -0.000136 0.000023 -0.000128
15 H 0.617407 5.273242 1.953254 0.000066 -0.000017 -0.000059
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 82.61 |
----------------------------------------
| WALL | 0.04 | 82.71 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -714.57267990 -2.4D-06 0.00027 0.00006 0.00266 0.01180 3278.1
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 1.21189 0.00003
2 Stretch 2 3 1.21409 -0.00007
3 Stretch 2 4 1.45438 -0.00005
4 Stretch 4 5 1.46087 0.00027
5 Stretch 4 11 1.31918 0.00004
6 Stretch 5 6 1.34130 0.00012
7 Stretch 5 15 1.08290 -0.00003
8 Stretch 6 7 1.08154 -0.00008
9 Stretch 6 8 1.49447 0.00010
10 Stretch 8 9 1.19451 -0.00011
11 Stretch 8 10 1.54053 -0.00000
12 Stretch 10 11 1.30564 0.00014
13 Stretch 10 12 1.46619 0.00001
14 Stretch 12 13 1.20824 -0.00001
15 Stretch 12 14 1.21202 0.00017
16 Bend 1 2 3 126.65392 0.00004
17 Bend 1 2 4 116.59536 -0.00001
18 Bend 2 4 5 120.31061 0.00005
19 Bend 2 4 11 122.40911 0.00002
20 Bend 3 2 4 116.74822 -0.00003
21 Bend 4 5 6 117.73155 -0.00003
22 Bend 4 5 15 118.57787 0.00002
23 Bend 4 11 10 133.92444 0.00003
24 Bend 5 4 11 114.20934 -0.00007
25 Bend 5 6 7 121.90784 -0.00000
26 Bend 5 6 8 123.20303 -0.00004
27 Bend 6 5 15 122.84746 0.00001
28 Bend 6 8 9 123.27031 -0.00002
29 Bend 6 8 10 112.89073 0.00008
30 Bend 7 6 8 114.67149 0.00004
31 Bend 8 10 11 112.01566 0.00002
32 Bend 8 10 12 119.05147 0.00002
33 Bend 9 8 10 123.29183 -0.00006
34 Bend 10 12 13 117.45350 -0.00004
35 Bend 10 12 14 115.54214 -0.00003
36 Bend 11 10 12 123.38990 -0.00004
37 Bend 13 12 14 127.00435 0.00007
38 Torsion 1 2 4 5 165.83925 -0.00005
39 Torsion 1 2 4 11 6.80917 -0.00003
40 Torsion 2 4 5 6 -140.35324 -0.00001
41 Torsion 2 4 5 15 29.43904 -0.00003
42 Torsion 2 4 11 10 144.45967 0.00001
43 Torsion 3 2 4 5 -14.69731 -0.00005
44 Torsion 3 2 4 11 -173.72739 -0.00004
45 Torsion 4 5 6 7 170.09872 -0.00000
46 Torsion 4 5 6 8 -4.25286 -0.00001
47 Torsion 4 11 10 8 -5.94384 0.00000
48 Torsion 4 11 10 12 147.41690 0.00002
49 Torsion 5 4 11 10 -15.73969 0.00000
50 Torsion 5 6 8 9 171.46787 0.00003
51 Torsion 5 6 8 10 -16.77480 -0.00000
52 Torsion 6 5 4 11 20.30089 -0.00001
53 Torsion 6 8 10 11 21.26993 0.00003
54 Torsion 6 8 10 12 -133.37378 0.00003
55 Torsion 7 6 5 15 0.77406 0.00001
56 Torsion 7 6 8 9 -3.25661 0.00003
57 Torsion 7 6 8 10 168.50072 -0.00001
58 Torsion 8 6 5 15 -173.57751 0.00001
59 Torsion 8 10 12 13 6.73906 -0.00001
60 Torsion 8 10 12 14 -173.21790 -0.00001
61 Torsion 9 8 10 11 -166.97478 -0.00000
62 Torsion 9 8 10 12 38.38150 0.00000
63 Torsion 11 4 5 15 -169.90683 -0.00003
64 Torsion 11 10 12 13 -144.86884 -0.00002
65 Torsion 11 10 12 14 35.17420 -0.00002
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 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 : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37793E-06
Largest S eigenvalue : 5.54541E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.38D-06 1.64D-06 5.55D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Time after variat. SCF: 3283.0
Time prior to 1st pass: 3283.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250246
Stack Space remaining (MW): 62.26 62256748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -714.5726545532 -1.46D+03 7.39D-05 1.64D-04 3314.6
d= 0,ls=0.0,diis 2 -714.5726805606 -2.60D-05 8.09D-06 3.33D-06 3346.3
d= 0,ls=0.0,diis 3 -714.5726808437 -2.83D-07 4.41D-06 2.94D-06 3378.3
Total DFT energy = -714.572680843665
One electron energy = -2462.063015166281
Coulomb energy = 1086.668618744269
Exchange-Corr. energy = -89.071141312204
Nuclear repulsion energy = 749.892856890551
Numeric. integr. density = 92.000005263579
Total iterative time = 95.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.928418D+01
MO Center= -7.1D-01, 3.3D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552764 3 O s 60 0.464464 3 O s
72 -0.049919 3 O s 68 0.037837 3 O s
43 0.036806 2 N s 101 -0.034703 4 C s
159 0.030941 6 C s
Vector 2 Occ=2.000000D+00 E=-1.928240D+01
MO Center= -1.4D+00, 1.6D+00, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552757 1 O s 2 0.464503 1 O s
14 -0.041627 1 O s 10 0.036443 1 O s
43 0.032271 2 N s
Vector 3 Occ=2.000000D+00 E=-1.927792D+01
MO Center= 1.7D-01, -2.9D+00, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552756 13 O s 331 0.464479 13 O s
343 -0.047789 13 O s 339 0.037384 13 O s
314 0.036130 12 N s
Vector 4 Occ=2.000000D+00 E=-1.927768D+01
MO Center= 2.4D+00, -1.2D+00, 1.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552742 9 O s 215 0.464543 9 O s
223 0.037649 9 O s
Vector 5 Occ=2.000000D+00 E=-1.927547D+01
MO Center= -1.3D+00, -2.8D+00, -2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552756 14 O s 360 0.464513 14 O s
372 -0.041725 14 O s 368 0.035711 14 O s
314 0.026689 12 N s
Vector 6 Occ=2.000000D+00 E=-1.467094D+01
MO Center= -9.1D-01, 2.1D+00, -1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559289 2 N s 31 0.459266 2 N s
39 0.043282 2 N s
Vector 7 Occ=2.000000D+00 E=-1.466722D+01
MO Center= -3.4D-01, -2.4D+00, 4.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.559293 12 N s 302 0.459266 12 N s
310 0.042829 12 N s
Vector 8 Occ=2.000000D+00 E=-1.039444D+01
MO Center= 1.4D+00, -5.1D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565139 8 C s 186 0.455170 8 C s
194 0.054968 8 C s 190 0.025055 8 C s
Vector 9 Occ=2.000000D+00 E=-1.035904D+01
MO Center= -5.2D-01, 1.2D+00, -2.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564806 4 C s 89 0.454438 4 C s
97 0.063135 4 C s 93 0.031151 4 C s
Vector 10 Occ=2.000000D+00 E=-1.035370D+01
MO Center= 1.8D-01, -1.0D+00, 8.8D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.564201 10 C s 244 0.454060 10 C s
252 0.053833 10 C s 272 0.032137 11 C s
248 0.030885 10 C s 273 0.025954 11 C s
Vector 11 Occ=2.000000D+00 E=-1.034351D+01
MO Center= -5.6D-01, -7.3D-02, -3.7D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.563768 11 C s 273 0.453823 11 C s
281 0.053811 11 C s 277 0.035589 11 C s
243 -0.032410 10 C s 159 -0.029138 6 C s
244 -0.026052 10 C s
Vector 12 Occ=2.000000D+00 E=-1.032210D+01
MO Center= 3.6D-01, 1.7D+00, 7.8D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564818 5 C s 118 0.454728 5 C s
126 0.046223 5 C s 122 0.030951 5 C s
198 0.026025 8 C s
Vector 13 Occ=2.000000D+00 E=-1.030753D+01
MO Center= 1.3D+00, 9.1D-01, 1.2D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564804 6 C s 147 0.454776 6 C s
155 0.048916 6 C s 159 -0.036805 6 C s
101 0.028843 4 C s 151 0.028398 6 C s
Vector 14 Occ=2.000000D+00 E=-1.317074D+00
MO Center= -9.8D-01, 2.3D+00, -1.6D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.400572 2 N s 6 0.262872 1 O s
64 0.263779 3 O s 10 0.145657 1 O s
68 0.145291 3 O s 31 -0.140815 2 N s
39 0.123488 2 N s 30 -0.093410 2 N s
2 -0.090196 1 O s 60 -0.090472 3 O s
Vector 15 Occ=2.000000D+00 E=-1.312499D+00
MO Center= -4.3D-01, -2.6D+00, 5.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.402151 12 N s 335 0.268047 13 O s
364 0.259992 14 O s 339 0.144222 13 O s
368 0.141740 14 O s 302 -0.140957 12 N s
310 0.122830 12 N s 301 -0.093512 12 N s
331 -0.091714 13 O s 360 -0.089065 14 O s
Vector 16 Occ=2.000000D+00 E=-1.156553D+00
MO Center= 2.0D+00, -1.0D+00, 9.8D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.472424 9 O s 223 0.298632 9 O s
190 0.222204 8 C s 215 -0.160760 9 O s
214 -0.104318 9 O s 186 -0.097450 8 C s
220 -0.089396 9 O px 194 0.088133 8 C s
191 0.077606 8 C px 364 -0.069652 14 O s
Vector 17 Occ=2.000000D+00 E=-1.139618D+00
MO Center= -1.0D+00, 2.3D+00, -1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.354087 1 O s 64 -0.355014 3 O s
68 -0.242078 3 O s 10 0.239639 1 O s
37 -0.172701 2 N py 2 -0.120118 1 O s
60 0.120539 3 O s 33 -0.118851 2 N py
38 -0.112388 2 N pz 66 0.086861 3 O py
Vector 18 Occ=2.000000D+00 E=-1.134386D+00
MO Center= -4.0D-01, -2.6D+00, 5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.351739 13 O s 364 -0.350582 14 O s
339 0.230279 13 O s 368 -0.227369 14 O s
309 0.162578 12 N pz 307 0.141302 12 N px
331 -0.118969 13 O s 360 0.118545 14 O s
305 0.112185 12 N pz 303 0.097534 12 N px
Vector 19 Occ=2.000000D+00 E=-9.835187D-01
MO Center= -3.7D-02, 4.7D-01, 4.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.276317 4 C s 277 0.263971 11 C s
248 0.207002 10 C s 122 0.190617 5 C s
151 0.125382 6 C s 89 -0.100000 4 C s
273 -0.096764 11 C s 190 0.090113 8 C s
223 -0.085960 9 O s 219 -0.082405 9 O s
Vector 20 Occ=2.000000D+00 E=-9.001342D-01
MO Center= -1.6D-01, -2.8D-01, 2.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.320046 10 C s 93 -0.209029 4 C s
122 -0.153152 5 C s 308 0.133622 12 N py
364 -0.117715 14 O s 244 -0.114878 10 C s
306 0.114030 12 N s 314 -0.114003 12 N s
335 -0.106791 13 O s 198 0.094719 8 C s
Vector 21 Occ=2.000000D+00 E=-8.630201D-01
MO Center= 4.0D-01, 1.1D+00, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.319286 6 C s 122 0.219304 5 C s
93 -0.166214 4 C s 277 -0.135816 11 C s
35 -0.125914 2 N s 190 0.119963 8 C s
147 -0.117237 6 C s 6 0.115183 1 O s
155 0.111363 6 C s 43 0.105563 2 N s
Vector 22 Occ=2.000000D+00 E=-7.882971D-01
MO Center= -3.0D-01, -3.3D-01, -2.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.256700 11 C s 306 -0.215457 12 N s
250 0.154043 10 C py 335 0.152062 13 O s
35 -0.150336 2 N s 308 -0.142824 12 N py
364 0.137263 14 O s 95 -0.134111 4 C py
339 0.132886 13 O s 314 0.129742 12 N s
Vector 23 Occ=2.000000D+00 E=-7.436412D-01
MO Center= 3.8D-01, 6.8D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.263540 8 C s 122 -0.228593 5 C s
35 0.193014 2 N s 219 -0.147118 9 O s
151 0.136482 6 C s 6 -0.133761 1 O s
223 -0.126233 9 O s 10 -0.114682 1 O s
64 -0.112816 3 O s 126 -0.113080 5 C s
Vector 24 Occ=2.000000D+00 E=-6.738063D-01
MO Center= 2.1D-01, 4.9D-02, 3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.195270 12 N s 248 -0.177983 10 C s
151 0.176224 6 C s 122 -0.172202 5 C s
364 -0.143689 14 O s 256 0.141557 10 C s
368 -0.136735 14 O s 95 -0.135023 4 C py
277 0.130613 11 C s 335 -0.124416 13 O s
Vector 25 Occ=2.000000D+00 E=-6.602496D-01
MO Center= 3.2D-01, 9.2D-02, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.238893 8 C s 277 -0.166687 11 C s
93 0.161900 4 C s 35 -0.154162 2 N s
249 0.146689 10 C px 279 0.134943 11 C py
223 -0.127921 9 O s 219 -0.124617 9 O s
151 -0.122384 6 C s 6 0.119335 1 O s
Vector 26 Occ=2.000000D+00 E=-6.255380D-01
MO Center= -7.1D-01, 1.2D+00, -9.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.217363 3 O s 64 0.201609 3 O s
6 0.191940 1 O s 10 0.188586 1 O s
35 -0.186253 2 N s 38 0.146882 2 N pz
66 0.136502 3 O py 8 -0.131376 1 O py
339 0.127999 13 O s 335 0.126591 13 O s
Vector 27 Occ=2.000000D+00 E=-6.123357D-01
MO Center= -5.3D-01, -1.3D+00, -3.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.202312 14 O s 364 0.196318 14 O s
339 0.148170 13 O s 306 -0.145113 12 N s
367 -0.141804 14 O pz 335 0.139348 13 O s
308 0.131610 12 N py 307 0.130916 12 N px
336 0.128596 13 O px 256 -0.121992 10 C s
Vector 28 Occ=2.000000D+00 E=-6.045898D-01
MO Center= -7.8D-01, 1.5D+00, -1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.274415 2 N px 32 0.173615 2 N px
40 0.168668 2 N px 7 0.149908 1 O px
65 0.149510 3 O px 198 0.139377 8 C s
38 -0.123321 2 N pz 287 0.114491 11 C py
11 0.107543 1 O px 69 0.107939 3 O px
Vector 29 Occ=2.000000D+00 E=-5.991971D-01
MO Center= -3.2D-01, -1.1D+00, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.396125 6 C s 101 -0.268000 4 C s
308 -0.192093 12 N py 252 0.164385 10 C s
256 -0.164603 10 C s 103 -0.145318 4 C py
307 0.136643 12 N px 309 -0.135980 12 N pz
36 -0.127488 2 N px 338 -0.127516 13 O pz
Vector 30 Occ=2.000000D+00 E=-5.838898D-01
MO Center= -2.2D-01, 2.0D-01, -1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.216248 8 C s 309 -0.167213 12 N pz
68 -0.164734 3 O s 10 0.150563 1 O s
37 0.142713 2 N py 64 -0.140037 3 O s
130 -0.137018 5 C s 66 -0.136323 3 O py
6 0.130046 1 O s 339 0.128728 13 O s
Vector 31 Occ=2.000000D+00 E=-5.670852D-01
MO Center= -5.8D-01, -6.8D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.274412 6 C s 339 0.196067 13 O s
101 -0.189277 4 C s 368 -0.186861 14 O s
335 0.167313 13 O s 10 -0.165560 1 O s
364 -0.157261 14 O s 309 -0.149609 12 N pz
68 0.144971 3 O s 66 0.134950 3 O py
Vector 32 Occ=2.000000D+00 E=-5.534436D-01
MO Center= 3.7D-01, -9.7D-02, 3.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.138819 9 O py 124 0.128744 5 C py
307 0.124072 12 N px 159 -0.119172 6 C s
368 0.117283 14 O s 256 0.115359 10 C s
152 0.107936 6 C px 10 -0.107181 1 O s
123 -0.107338 5 C px 219 -0.105533 9 O s
Vector 33 Occ=2.000000D+00 E=-5.492622D-01
MO Center= 8.8D-01, 1.5D-01, 5.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.180306 9 O px 219 0.177086 9 O s
223 0.175071 9 O s 192 0.136726 8 C py
216 0.126407 9 O px 224 0.123299 9 O px
124 -0.120864 5 C py 101 -0.105641 4 C s
190 -0.102126 8 C s 389 -0.101726 15 H s
Vector 34 Occ=2.000000D+00 E=-5.099187D-01
MO Center= 1.4D+00, -1.5D-01, 9.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.189938 8 C px 223 -0.169341 9 O s
221 0.166456 9 O py 222 -0.154118 9 O pz
124 -0.128169 5 C py 187 0.124885 8 C px
219 -0.120882 9 O s 154 -0.119521 6 C pz
217 0.115252 9 O py 226 -0.114402 9 O pz
Vector 35 Occ=2.000000D+00 E=-4.905710D-01
MO Center= 1.5D+00, -3.8D-01, 7.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.205366 8 C pz 220 -0.190949 9 O px
222 0.174527 9 O pz 226 0.147948 9 O pz
152 -0.139305 6 C px 224 -0.136239 9 O px
189 0.131886 8 C pz 216 -0.130232 9 O px
197 0.123109 8 C pz 218 0.114429 9 O pz
Vector 36 Occ=2.000000D+00 E=-4.772266D-01
MO Center= 9.2D-01, 1.1D+00, 9.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.166470 7 H s 192 -0.143972 8 C py
389 -0.133588 15 H s 175 0.126721 7 H s
124 -0.124390 5 C py 154 0.118932 6 C pz
256 -0.117778 10 C s 93 0.113886 4 C s
220 -0.109279 9 O px 388 -0.106783 15 H s
Vector 37 Occ=2.000000D+00 E=-4.290500D-01
MO Center= 3.1D-01, 2.6D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.330981 8 C s 130 -0.218151 5 C s
101 0.189661 4 C s 222 0.185579 9 O pz
159 -0.167514 6 C s 94 0.166635 4 C px
226 0.155987 9 O pz 98 0.154250 4 C px
280 -0.139478 11 C pz 102 0.138253 4 C px
Vector 38 Occ=2.000000D+00 E=-3.770818D-01
MO Center= -4.8D-01, 1.3D+00, -6.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.236167 3 O pz 71 0.217172 3 O pz
63 0.161054 3 O pz 9 0.142170 1 O pz
65 0.141372 3 O px 69 0.128828 3 O px
97 -0.123190 4 C s 280 0.117291 11 C pz
336 0.115471 13 O px 13 0.110331 1 O pz
Vector 39 Occ=2.000000D+00 E=-3.736331D-01
MO Center= 9.7D-02, -1.6D+00, 3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.245508 14 O py 370 0.220499 14 O py
252 -0.214760 10 C s 256 -0.213104 10 C s
159 0.183990 6 C s 221 -0.174554 9 O py
362 0.168535 14 O py 225 -0.153191 9 O py
257 -0.151619 10 C px 281 0.148583 11 C s
Vector 40 Occ=2.000000D+00 E=-3.713023D-01
MO Center= -7.2D-01, 1.7D+00, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.252669 1 O px 11 0.221323 1 O px
65 -0.222239 3 O px 69 -0.198469 3 O px
67 0.179392 3 O pz 3 0.170171 1 O px
71 0.160223 3 O pz 61 -0.148757 3 O px
63 0.121075 3 O pz 283 0.098684 11 C py
Vector 41 Occ=2.000000D+00 E=-3.645606D-01
MO Center= -4.7D-01, -5.6D-01, -1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.162683 14 O pz 336 0.160171 13 O px
281 0.153795 11 C s 371 0.144141 14 O pz
340 0.137667 13 O px 9 -0.127026 1 O pz
159 0.124430 6 C s 337 -0.123831 13 O py
365 -0.124351 14 O px 8 0.122464 1 O py
Vector 42 Occ=2.000000D+00 E=-3.618376D-01
MO Center= -7.2D-01, -6.1D-01, -5.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.310071 8 C s 8 0.206694 1 O py
130 -0.202381 5 C s 337 0.201984 13 O py
12 0.189903 1 O py 341 0.182252 13 O py
365 0.172321 14 O px 9 -0.152127 1 O pz
369 0.146572 14 O px 4 0.140353 1 O py
Vector 43 Occ=2.000000D+00 E=-3.529861D-01
MO Center= -4.8D-01, 2.8D-01, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.238904 3 O pz 71 0.219071 3 O pz
8 0.209962 1 O py 336 -0.202694 13 O px
12 0.181861 1 O py 340 -0.176381 13 O px
63 0.162213 3 O pz 4 0.143399 1 O py
337 -0.139817 13 O py 332 -0.137652 13 O px
Vector 44 Occ=2.000000D+00 E=-3.491084D-01
MO Center= 3.8D-01, -1.6D-01, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.185941 9 O py 225 0.164333 9 O py
125 0.139595 5 C pz 8 0.136822 1 O py
154 0.130952 6 C pz 217 0.125340 9 O py
12 0.124480 1 O py 366 0.124902 14 O py
278 0.118109 11 C px 336 0.113525 13 O px
Vector 45 Occ=2.000000D+00 E=-3.407210D-01
MO Center= -4.2D-01, -1.5D+00, 9.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.243098 14 O py 370 0.228932 14 O py
367 -0.194152 14 O pz 371 -0.169847 14 O pz
362 0.163890 14 O py 256 -0.163027 10 C s
257 -0.159049 10 C px 341 -0.133131 13 O py
363 -0.132264 14 O pz 337 -0.127845 13 O py
Vector 46 Occ=2.000000D+00 E=-3.111137D-01
MO Center= 4.7D-01, -6.6D-02, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.189053 9 O pz 226 0.168223 9 O pz
94 -0.154721 4 C px 278 -0.149072 11 C px
249 0.134802 10 C px 218 0.127727 9 O pz
98 -0.124142 4 C px 282 -0.119065 11 C px
96 0.116279 4 C pz 100 0.111575 4 C pz
Vector 47 Occ=0.000000D+00 E=-1.927570D-01
MO Center= 7.8D-02, 2.8D-02, 1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.263566 6 C s 314 -0.235910 12 N s
278 -0.196828 11 C px 101 -0.195210 4 C s
281 0.191412 11 C s 282 -0.189414 11 C px
198 -0.159960 8 C s 280 -0.150510 11 C pz
43 -0.138128 2 N s 284 -0.137447 11 C pz
Vector 48 Occ=0.000000D+00 E=-1.176377D-01
MO Center= -6.3D-01, 5.7D-01, -7.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.355958 6 C s 40 -0.266286 2 N px
36 -0.242674 2 N px 257 -0.242546 10 C px
256 -0.239306 10 C s 69 0.198193 3 O px
11 0.197200 1 O px 284 -0.191693 11 C pz
198 0.187857 8 C s 65 0.177674 3 O px
Vector 49 Occ=0.000000D+00 E=-1.125934D-01
MO Center= 1.9D-01, -5.5D-01, 3.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.494993 8 C s 256 -0.390554 10 C s
159 0.357386 6 C s 130 -0.302541 5 C s
257 -0.229057 10 C px 131 -0.202652 5 C px
259 -0.201728 10 C pz 197 -0.196212 8 C pz
252 -0.189537 10 C s 129 0.173082 5 C pz
Vector 50 Occ=0.000000D+00 E=-4.515382D-02
MO Center= 6.7D-02, -5.1D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.281457 5 C px 255 -0.278501 10 C pz
259 -0.269708 10 C pz 43 0.244203 2 N s
133 -0.233589 5 C pz 159 0.224276 6 C s
162 0.223646 6 C pz 127 0.220945 5 C px
104 0.218115 4 C pz 311 -0.215651 12 N px
Vector 51 Occ=0.000000D+00 E=-3.550782D-02
MO Center= 3.9D-01, 6.2D-01, 2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.367289 8 C s 101 1.041534 4 C s
159 -0.951872 6 C s 130 -0.895418 5 C s
102 0.717907 4 C px 259 -0.687092 10 C pz
256 -0.649033 10 C s 314 0.616208 12 N s
257 -0.466764 10 C px 178 0.458170 7 H s
Vector 52 Occ=0.000000D+00 E=-1.050589D-02
MO Center= 1.0D+00, 2.3D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.365207 15 H s 178 1.966695 7 H s
132 -1.759994 5 C py 43 -1.405099 2 N s
160 -1.045084 6 C px 104 -0.980670 4 C pz
103 0.951669 4 C py 162 -0.934025 6 C pz
102 -0.786070 4 C px 130 -0.694056 5 C s
Vector 53 Occ=0.000000D+00 E= 1.512242D-02
MO Center= 6.0D-01, 7.7D-01, 5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.546275 2 N s 101 -2.447124 4 C s
103 -2.450881 4 C py 314 2.164369 12 N s
178 2.123117 7 H s 130 -1.891272 5 C s
104 1.344496 4 C pz 285 -1.268340 11 C s
72 -1.136228 3 O s 257 1.115764 10 C px
Vector 54 Occ=0.000000D+00 E= 1.690378D-02
MO Center= 8.8D-01, 8.4D-01, 6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.270700 6 C s 101 -3.761002 4 C s
391 -2.929798 15 H s 178 2.793937 7 H s
103 -2.778658 4 C py 132 2.739053 5 C py
314 -2.144036 12 N s 160 -2.001487 6 C px
162 -1.875760 6 C pz 43 1.834734 2 N s
Vector 55 Occ=0.000000D+00 E= 2.615283D-02
MO Center= 6.5D-01, 1.2D+00, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -3.591433 15 H s 178 3.476439 7 H s
159 3.119002 6 C s 132 2.711698 5 C py
256 -2.555981 10 C s 257 -2.382044 10 C px
198 2.340044 8 C s 160 -2.235940 6 C px
161 -1.518508 6 C py 43 -1.510442 2 N s
Vector 56 Occ=0.000000D+00 E= 3.844225D-02
MO Center= 3.4D-01, 8.5D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.532752 5 C pz 161 -1.393056 6 C py
199 -1.299343 8 C px 256 -1.258847 10 C s
101 1.206433 4 C s 257 -1.160107 10 C px
198 1.103995 8 C s 14 0.946017 1 O s
72 0.818860 3 O s 372 -0.779603 14 O s
Vector 57 Occ=0.000000D+00 E= 5.401802D-02
MO Center= 3.0D-02, -1.7D-01, 3.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.073078 8 C s 130 -9.075386 5 C s
258 -4.747326 10 C py 256 -3.445383 10 C s
103 -3.425639 4 C py 104 3.311326 4 C pz
287 3.319578 11 C py 43 3.134312 2 N s
161 3.038805 6 C py 102 2.764119 4 C px
Vector 58 Occ=0.000000D+00 E= 5.519231D-02
MO Center= -6.1D-01, 1.7D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.183704 6 C s 178 -2.356722 7 H s
43 -2.264180 2 N s 101 -2.020007 4 C s
14 1.998206 1 O s 391 1.893054 15 H s
199 1.611155 8 C px 161 1.583862 6 C py
131 -1.545573 5 C px 372 1.530719 14 O s
Vector 59 Occ=0.000000D+00 E= 6.509332D-02
MO Center= 1.5D+00, 3.3D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.605943 4 C s 159 -10.207957 6 C s
198 7.577968 8 C s 133 4.055436 5 C pz
104 3.917963 4 C pz 131 3.894402 5 C px
199 -3.613012 8 C px 102 3.541060 4 C px
314 -3.171457 12 N s 130 -3.143453 5 C s
Vector 60 Occ=0.000000D+00 E= 7.126112D-02
MO Center= 3.6D-01, 4.3D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.348793 8 C s 256 -7.316711 10 C s
130 -6.912146 5 C s 259 -4.997536 10 C pz
257 -4.436161 10 C px 287 3.792566 11 C py
101 3.455159 4 C s 199 -2.791471 8 C px
285 -2.526528 11 C s 102 2.481866 4 C px
Vector 61 Occ=0.000000D+00 E= 7.931919D-02
MO Center= 4.5D-01, 6.5D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.607542 6 C s 43 -3.271830 2 N s
256 -2.770224 10 C s 161 -2.332845 6 C py
201 -2.318827 8 C pz 102 -2.118544 4 C px
200 -2.107026 8 C py 257 -2.069785 10 C px
72 1.857998 3 O s 14 1.786633 1 O s
Vector 62 Occ=0.000000D+00 E= 9.879125D-02
MO Center= 1.8D-01, 1.1D+00, 5.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.372883 6 C s 132 6.374601 5 C py
391 -5.949779 15 H s 257 -4.638511 10 C px
314 -4.388782 12 N s 287 3.720215 11 C py
201 -3.211628 8 C pz 160 2.966208 6 C px
199 -2.961757 8 C px 286 2.966924 11 C px
Vector 63 Occ=0.000000D+00 E= 1.002952D-01
MO Center= 9.6D-01, 1.0D+00, 6.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.139257 6 C s 256 -8.093916 10 C s
200 -6.333775 8 C py 257 -5.987633 10 C px
178 5.227068 7 H s 259 -4.172704 10 C pz
104 -4.114637 4 C pz 43 -4.003019 2 N s
162 -3.819846 6 C pz 287 3.625884 11 C py
Vector 64 Occ=0.000000D+00 E= 1.030237D-01
MO Center= 1.0D+00, 6.7D-01, 7.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.615661 4 C s 178 -3.309629 7 H s
198 3.240224 8 C s 133 2.991994 5 C pz
131 2.796475 5 C px 200 -2.711735 8 C py
391 -2.394603 15 H s 287 2.055968 11 C py
227 -1.928600 9 O s 259 1.681256 10 C pz
Vector 65 Occ=0.000000D+00 E= 1.125308D-01
MO Center= -9.2D-02, -4.2D-01, 9.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.510708 6 C s 101 -8.268468 4 C s
198 -6.911368 8 C s 103 -5.063645 4 C py
43 4.514186 2 N s 102 -3.872318 4 C px
130 3.841644 5 C s 200 -3.572382 8 C py
372 3.232503 14 O s 133 -3.151844 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.192717D-01
MO Center= 5.8D-01, 5.8D-01, 7.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -11.465112 10 C s 198 11.262024 8 C s
259 -8.590404 10 C pz 314 7.586653 12 N s
257 -6.991506 10 C px 133 5.639283 5 C pz
162 -5.193689 6 C pz 200 -5.213682 8 C py
287 5.196513 11 C py 101 5.161064 4 C s
Vector 67 Occ=0.000000D+00 E= 1.222149D-01
MO Center= 3.5D-01, 4.0D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.057182 10 C px 256 3.833142 10 C s
178 -3.756727 7 H s 132 -3.430012 5 C py
259 3.405482 10 C pz 161 3.036029 6 C py
200 3.018178 8 C py 314 -2.935928 12 N s
288 -2.754869 11 C pz 343 2.632128 13 O s
Vector 68 Occ=0.000000D+00 E= 1.248063D-01
MO Center= 3.7D-02, 4.0D-01, 8.2D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.371053 4 C s 198 8.561539 8 C s
256 -7.683536 10 C s 259 -7.004418 10 C pz
102 5.184573 4 C px 103 5.158524 4 C py
131 5.007771 5 C px 200 -4.430029 8 C py
159 -4.118947 6 C s 286 -4.060843 11 C px
Vector 69 Occ=0.000000D+00 E= 1.301716D-01
MO Center= 3.7D-01, 3.7D-01, 6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -18.260730 8 C s 159 16.802783 6 C s
101 -14.596984 4 C s 130 13.091293 5 C s
103 -8.703673 4 C py 43 8.495479 2 N s
314 -7.144650 12 N s 258 -5.198522 10 C py
133 -4.610260 5 C pz 131 -4.284997 5 C px
Vector 70 Occ=0.000000D+00 E= 1.333432D-01
MO Center= 8.6D-01, 1.7D+00, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.879724 6 C s 132 11.933755 5 C py
101 -10.342233 4 C s 391 -9.284195 15 H s
160 -8.806381 6 C px 178 8.165107 7 H s
102 -5.728949 4 C px 256 -5.426682 10 C s
103 -5.243104 4 C py 257 -5.144039 10 C px
Vector 71 Occ=0.000000D+00 E= 1.347515D-01
MO Center= 2.3D-01, 3.4D-02, 4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 5.954917 6 C py 198 4.680904 8 C s
130 -4.586977 5 C s 43 4.365143 2 N s
160 -3.475995 6 C px 201 3.449116 8 C pz
199 3.411822 8 C px 286 3.222608 11 C px
101 -3.012966 4 C s 72 -2.963072 3 O s
Vector 72 Occ=0.000000D+00 E= 1.454751D-01
MO Center= 1.5D-01, 2.5D-01, 6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.734767 6 C s 256 -15.448298 10 C s
101 -14.580064 4 C s 198 8.170076 8 C s
314 7.053128 12 N s 257 -6.875065 10 C px
200 -6.641268 8 C py 130 -5.971372 5 C s
131 -5.483061 5 C px 285 -4.998539 11 C s
Vector 73 Occ=0.000000D+00 E= 1.545043D-01
MO Center= 2.4D-01, 7.0D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.345715 6 C s 256 -16.962137 10 C s
198 15.186028 8 C s 200 -10.989782 8 C py
257 -9.195204 10 C px 199 -8.838022 8 C px
130 -7.152759 5 C s 201 -6.802692 8 C pz
131 -5.597563 5 C px 101 -5.175535 4 C s
Vector 74 Occ=0.000000D+00 E= 1.602574D-01
MO Center= 2.6D-01, 4.6D-01, -2.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.246253 6 C s 200 -9.739877 8 C py
256 -8.956721 10 C s 257 -8.811925 10 C px
201 -7.530794 8 C pz 72 6.103526 3 O s
45 -5.378924 2 N py 161 -5.160173 6 C py
104 4.920194 4 C pz 130 4.172829 5 C s
Vector 75 Occ=0.000000D+00 E= 1.646605D-01
MO Center= 2.4D-02, -3.7D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.646534 10 C s 159 -10.165523 6 C s
198 -9.003238 8 C s 199 8.657298 8 C px
200 8.491083 8 C py 43 -6.892504 2 N s
314 -6.782766 12 N s 285 6.231937 11 C s
372 5.636995 14 O s 161 5.501743 6 C py
Vector 76 Occ=0.000000D+00 E= 1.697760D-01
MO Center= -2.2D-01, 5.6D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.612869 4 C s 43 19.325954 2 N s
103 -17.335520 4 C py 257 17.129059 10 C px
198 -15.053831 8 C s 256 13.174857 10 C s
259 11.098543 10 C pz 133 -11.014126 5 C pz
131 -10.425608 5 C px 200 9.316844 8 C py
Vector 77 Occ=0.000000D+00 E= 1.760785D-01
MO Center= -1.6D-01, -1.4D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.818883 6 C s 101 -17.954589 4 C s
104 -12.738075 4 C pz 314 -12.607250 12 N s
131 -12.480242 5 C px 43 -9.664423 2 N s
133 -9.012851 5 C pz 160 -7.893473 6 C px
161 7.378531 6 C py 258 -6.196347 10 C py
Vector 78 Occ=0.000000D+00 E= 1.833854D-01
MO Center= -3.6D-01, -8.3D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 50.151535 8 C s 130 -34.688508 5 C s
256 -17.925204 10 C s 257 -12.977977 10 C px
104 12.775363 4 C pz 43 11.845494 2 N s
259 -11.202327 10 C pz 101 10.371351 4 C s
287 8.654018 11 C py 285 -8.330286 11 C s
Vector 79 Occ=0.000000D+00 E= 1.867822D-01
MO Center= 1.3D-01, -3.7D-02, -3.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 31.094155 8 C s 130 -23.243218 5 C s
314 -15.540884 12 N s 101 13.502511 4 C s
258 -13.181004 10 C py 159 -12.111839 6 C s
287 9.703197 11 C py 257 -7.911835 10 C px
343 6.543253 13 O s 104 6.493335 4 C pz
Vector 80 Occ=0.000000D+00 E= 1.922637D-01
MO Center= 3.7D-01, 2.9D-01, 4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 63.825179 6 C s 101 -48.622219 4 C s
131 -24.672442 5 C px 103 -20.393324 4 C py
104 -19.607543 4 C pz 133 -16.488442 5 C pz
161 15.476636 6 C py 160 -14.906246 6 C px
256 -14.690065 10 C s 130 -14.209834 5 C s
Vector 81 Occ=0.000000D+00 E= 1.992647D-01
MO Center= -1.7D-02, 3.1D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.811082 8 C s 130 -17.447586 5 C s
161 16.422187 6 C py 133 -11.915324 5 C pz
101 -11.647371 4 C s 131 -11.021496 5 C px
160 -9.222497 6 C px 200 9.177512 8 C py
159 8.219210 6 C s 314 6.408463 12 N s
Vector 82 Occ=0.000000D+00 E= 2.004260D-01
MO Center= 1.6D-01, 5.9D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.678489 6 C s 198 31.839762 8 C s
130 -20.603033 5 C s 101 -18.623449 4 C s
256 -16.318183 10 C s 131 -14.475323 5 C px
257 -13.884543 10 C px 161 11.685644 6 C py
133 -10.774319 5 C pz 259 -9.079014 10 C pz
Vector 83 Occ=0.000000D+00 E= 2.057776D-01
MO Center= 9.4D-01, -1.1D-02, 4.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 39.872058 6 C py 130 -30.400141 5 C s
198 30.418301 8 C s 200 28.010473 8 C py
256 27.300001 10 C s 257 22.281925 10 C px
131 -19.577074 5 C px 133 -17.577299 5 C pz
160 -17.573890 6 C px 159 -17.180831 6 C s
Vector 84 Occ=0.000000D+00 E= 2.100422D-01
MO Center= -7.1D-01, 3.0D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.289320 8 C s 130 -18.393562 5 C s
161 15.477460 6 C py 131 -11.290798 5 C px
43 10.650244 2 N s 200 8.389427 8 C py
101 -7.748264 4 C s 201 6.886152 8 C pz
259 -5.950484 10 C pz 160 -5.918704 6 C px
Vector 85 Occ=0.000000D+00 E= 2.209925D-01
MO Center= 3.1D-02, -9.1D-01, 9.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 21.886033 10 C s 257 16.538841 10 C px
259 13.943753 10 C pz 314 -12.133049 12 N s
161 11.832574 6 C py 200 11.131375 8 C py
103 -8.538395 4 C py 343 8.236437 13 O s
159 -7.895190 6 C s 315 -7.747482 12 N px
Vector 86 Occ=0.000000D+00 E= 2.337882D-01
MO Center= -2.2D-01, 1.7D-03, 3.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.420754 6 C s 101 -22.357971 4 C s
198 -13.685679 8 C s 256 -13.463115 10 C s
130 11.489805 5 C s 200 -9.606999 8 C py
257 -9.504856 10 C px 102 -9.360957 4 C px
161 -9.188750 6 C py 104 -8.358453 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.445251D-01
MO Center= -6.9D-01, 6.3D-01, -7.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 17.514509 6 C py 256 16.569792 10 C s
101 -14.785825 4 C s 131 -14.635850 5 C px
133 -14.357635 5 C pz 287 -12.303812 11 C py
257 11.831490 10 C px 200 11.601572 8 C py
314 -9.716869 12 N s 199 7.439068 8 C px
Vector 88 Occ=0.000000D+00 E= 2.463616D-01
MO Center= 2.2D-02, 9.8D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.247249 6 C s 101 -33.558282 4 C s
43 16.172914 2 N s 131 -13.776382 5 C px
133 -12.803239 5 C pz 103 -11.575841 4 C py
161 8.920189 6 C py 102 -8.099816 4 C px
160 -7.721202 6 C px 256 -6.929011 10 C s
Vector 89 Occ=0.000000D+00 E= 2.513146D-01
MO Center= -2.1D-01, -2.2D-01, -6.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 38.161476 6 C s 256 -27.883624 10 C s
198 17.351859 8 C s 257 -17.132456 10 C px
101 -15.028296 4 C s 200 -12.666580 8 C py
287 10.822440 11 C py 132 9.233568 5 C py
130 -8.750083 5 C s 259 -8.787127 10 C pz
Vector 90 Occ=0.000000D+00 E= 2.589946D-01
MO Center= -2.5D-01, 1.2D+00, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.368008 12 N s 132 -10.197414 5 C py
256 -10.053121 10 C s 159 8.622238 6 C s
391 7.928921 15 H s 101 -7.428669 4 C s
43 6.306104 2 N s 198 -6.201345 8 C s
285 -6.001452 11 C s 259 -5.901822 10 C pz
Vector 91 Occ=0.000000D+00 E= 2.674757D-01
MO Center= 1.6D+00, -8.1D-01, 6.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.386630 8 C s 159 15.553444 6 C s
130 -14.956701 5 C s 101 -11.554405 4 C s
161 10.496259 6 C py 131 -10.130335 5 C px
133 -6.837030 5 C pz 259 -6.317114 10 C pz
317 6.298073 12 N pz 160 -5.915749 6 C px
Vector 92 Occ=0.000000D+00 E= 2.759276D-01
MO Center= -3.6D-01, 4.3D-01, -3.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -17.958949 10 C px 101 17.569280 4 C s
256 -17.096169 10 C s 161 -16.027244 6 C py
200 -15.068006 8 C py 133 14.910595 5 C pz
103 13.050638 4 C py 131 12.617419 5 C px
259 -11.067757 10 C pz 199 -9.041244 8 C px
Vector 93 Occ=0.000000D+00 E= 2.829793D-01
MO Center= 3.1D-02, 5.0D-01, -2.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 16.241711 10 C s 161 15.007359 6 C py
259 14.305927 10 C pz 314 -13.750543 12 N s
131 -12.215861 5 C px 103 -11.934453 4 C py
133 -10.086799 5 C pz 200 9.607189 8 C py
258 -8.689251 10 C py 257 7.901820 10 C px
Vector 94 Occ=0.000000D+00 E= 2.898974D-01
MO Center= 6.5D-01, -4.4D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 13.550855 8 C py 160 -12.030646 6 C px
103 -9.059973 4 C py 130 -7.925527 5 C s
101 -7.422459 4 C s 258 -7.097959 10 C py
43 6.555325 2 N s 257 6.250905 10 C px
132 6.119905 5 C py 198 5.950297 8 C s
Vector 95 Occ=0.000000D+00 E= 2.936016D-01
MO Center= -1.5D-01, 2.7D-01, 5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 23.903722 6 C py 130 -16.221551 5 C s
133 -14.835713 5 C pz 256 14.671065 10 C s
200 14.545659 8 C py 198 13.376865 8 C s
131 -12.406066 5 C px 160 -10.980866 6 C px
257 10.807213 10 C px 101 -9.396954 4 C s
Vector 96 Occ=0.000000D+00 E= 2.967445D-01
MO Center= 4.4D-01, -2.6D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.464476 4 C pz 159 -9.416362 6 C s
101 7.808854 4 C s 160 5.944548 6 C px
131 5.498938 5 C px 43 5.004111 2 N s
162 4.813949 6 C pz 314 4.593937 12 N s
46 -4.542746 2 N pz 178 -4.091816 7 H s
Vector 97 Occ=0.000000D+00 E= 3.009725D-01
MO Center= -3.7D-02, 7.0D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.896326 12 N s 159 6.547163 6 C s
256 -5.803467 10 C s 287 5.814277 11 C py
198 -5.138908 8 C s 101 -4.782411 4 C s
130 4.543156 5 C s 200 -4.326499 8 C py
43 -4.291299 2 N s 194 -4.204149 8 C s
Vector 98 Occ=0.000000D+00 E= 3.060833D-01
MO Center= -7.1D-01, 5.4D-01, -6.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 28.759552 8 C s 101 23.583745 4 C s
159 -20.823562 6 C s 130 -15.547674 5 C s
103 14.824899 4 C py 102 11.774899 4 C px
45 -9.628687 2 N py 257 -8.833885 10 C px
44 -8.092642 2 N px 259 -7.968377 10 C pz
Vector 99 Occ=0.000000D+00 E= 3.113059D-01
MO Center= -1.8D-01, -3.4D-01, 3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.912845 8 C s 130 -18.464209 5 C s
161 13.261748 6 C py 314 10.115761 12 N s
102 9.286726 4 C px 200 8.598854 8 C py
43 -8.403803 2 N s 159 -7.758278 6 C s
131 -7.100474 5 C px 287 6.727355 11 C py
Vector 100 Occ=0.000000D+00 E= 3.184448D-01
MO Center= 1.0D-01, 7.5D-02, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.037240 4 C s 159 -38.673136 6 C s
131 21.297885 5 C px 161 -17.167193 6 C py
104 16.841341 4 C pz 133 15.959747 5 C pz
103 11.832890 4 C py 160 10.148688 6 C px
287 8.616148 11 C py 257 -8.489165 10 C px
Vector 101 Occ=0.000000D+00 E= 3.273861D-01
MO Center= 5.9D-01, -7.1D-01, 6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.124909 8 C s 159 28.211424 6 C s
130 -22.410374 5 C s 101 -16.860103 4 C s
256 -15.012350 10 C s 160 -12.969674 6 C px
161 11.571230 6 C py 131 -11.447201 5 C px
132 10.558431 5 C py 257 -9.337173 10 C px
Vector 102 Occ=0.000000D+00 E= 3.359489D-01
MO Center= 5.1D-01, -1.1D-01, -3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.947132 6 C s 101 -13.670289 4 C s
198 13.029312 8 C s 131 -11.260488 5 C px
130 -11.167397 5 C s 161 8.699896 6 C py
103 -8.286561 4 C py 104 -7.081704 4 C pz
133 -7.079810 5 C pz 259 -6.554363 10 C pz
Vector 103 Occ=0.000000D+00 E= 3.390668D-01
MO Center= 6.8D-03, 6.6D-01, 8.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.093541 6 C s 101 -10.678766 4 C s
287 -8.933680 11 C py 288 8.310658 11 C pz
45 -7.866064 2 N py 259 -7.163950 10 C pz
132 6.010099 5 C py 258 5.773066 10 C py
103 5.406710 4 C py 130 5.250953 5 C s
Vector 104 Occ=0.000000D+00 E= 3.399784D-01
MO Center= 1.1D+00, -6.9D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -7.482067 8 C pz 259 7.239757 10 C pz
104 7.127213 4 C pz 288 -6.639956 11 C pz
159 -6.501580 6 C s 101 5.742825 4 C s
317 -5.747838 12 N pz 199 -5.702051 8 C px
161 -5.379658 6 C py 198 4.714742 8 C s
Vector 105 Occ=0.000000D+00 E= 3.495549D-01
MO Center= -1.5D-01, -5.6D-01, 1.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 45.347457 6 C s 101 -25.686403 4 C s
256 -16.157903 10 C s 257 -16.067217 10 C px
103 -10.667465 4 C py 131 -10.437336 5 C px
132 10.169353 5 C py 102 -9.716687 4 C px
104 -9.417924 4 C pz 315 9.005836 12 N px
Vector 106 Occ=0.000000D+00 E= 3.563561D-01
MO Center= -1.4D-02, -1.7D+00, 4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.237276 6 C s 257 -16.503602 10 C px
101 -16.047100 4 C s 256 -15.253626 10 C s
198 14.418231 8 C s 130 -10.846548 5 C s
104 -10.610218 4 C pz 259 -8.577156 10 C pz
288 7.914772 11 C pz 131 -7.256544 5 C px
Vector 107 Occ=0.000000D+00 E= 3.626441D-01
MO Center= 1.9D-03, -6.7D-01, -3.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 31.274887 10 C s 257 24.447959 10 C px
200 20.988269 8 C py 259 19.583366 10 C pz
198 -18.266470 8 C s 103 -17.832598 4 C py
101 -14.665777 4 C s 161 13.933225 6 C py
199 13.224729 8 C px 201 10.778286 8 C pz
Vector 108 Occ=0.000000D+00 E= 3.767673D-01
MO Center= 1.6D-01, 7.3D-01, -1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.239032 2 N s 256 -14.166611 10 C s
101 12.528993 4 C s 257 -11.683732 10 C px
161 -11.548204 6 C py 200 -10.434283 8 C py
104 8.237280 4 C pz 131 8.017102 5 C px
133 8.040252 5 C pz 201 -7.968621 8 C pz
Vector 109 Occ=0.000000D+00 E= 3.808423D-01
MO Center= 2.1D-01, -9.1D-01, 6.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.614666 8 C s 101 21.090410 4 C s
256 -14.378833 10 C s 159 -13.660202 6 C s
130 -12.207976 5 C s 104 11.582529 4 C pz
257 -11.262697 10 C px 133 10.632821 5 C pz
131 9.468667 5 C px 102 9.052996 4 C px
Vector 110 Occ=0.000000D+00 E= 3.853860D-01
MO Center= 2.8D-02, -8.1D-01, 6.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 25.326838 12 N s 198 -22.852575 8 C s
43 -17.540751 2 N s 130 17.147952 5 C s
200 -16.950832 8 C py 161 -12.042407 6 C py
372 -10.768196 14 O s 258 10.655029 10 C py
256 -10.143462 10 C s 132 -9.559269 5 C py
Vector 111 Occ=0.000000D+00 E= 3.870173D-01
MO Center= -3.0D-01, -5.4D-01, -1.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.753906 4 C s 161 -12.384642 6 C py
131 11.179494 5 C px 133 10.553602 5 C pz
159 -9.968411 6 C s 256 -9.890882 10 C s
314 -8.490128 12 N s 199 -7.905752 8 C px
200 -7.145020 8 C py 257 -6.983964 10 C px
Vector 112 Occ=0.000000D+00 E= 3.951217D-01
MO Center= 3.0D-01, -8.9D-02, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 23.310671 12 N s 198 20.237519 8 C s
130 -14.785104 5 C s 256 -11.714756 10 C s
259 -11.618813 10 C pz 343 -11.610804 13 O s
258 6.192516 10 C py 199 -5.519789 8 C px
317 5.345886 12 N pz 285 -5.040373 11 C s
Vector 113 Occ=0.000000D+00 E= 4.017955D-01
MO Center= -3.5D-01, 8.5D-01, -4.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.020448 2 N s 101 -14.766105 4 C s
14 -11.583895 1 O s 133 -9.269803 5 C pz
161 9.142009 6 C py 159 7.965048 6 C s
131 -7.751469 5 C px 314 7.303067 12 N s
287 -7.210726 11 C py 258 6.091837 10 C py
Vector 114 Occ=0.000000D+00 E= 4.167058D-01
MO Center= 1.5D-01, 6.8D-01, -1.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 44.765667 6 C s 43 28.887860 2 N s
101 -27.870638 4 C s 256 -26.524009 10 C s
314 25.781757 12 N s 200 -14.400220 8 C py
72 -11.412292 3 O s 259 -10.927985 10 C pz
103 -10.056234 4 C py 257 -9.034504 10 C px
Vector 115 Occ=0.000000D+00 E= 4.279083D-01
MO Center= 3.9D-01, 5.7D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.312059 6 C s 256 -12.008898 10 C s
101 -11.237946 4 C s 257 -8.433842 10 C px
194 -8.359938 8 C s 200 -6.965522 8 C py
372 6.953879 14 O s 72 -4.868175 3 O s
315 4.606896 12 N px 97 -4.431207 4 C s
Vector 116 Occ=0.000000D+00 E= 4.324466D-01
MO Center= 1.0D-01, -4.4D-01, 1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.086548 6 C s 101 -17.422543 4 C s
131 -11.315230 5 C px 281 -9.684146 11 C s
103 -8.405882 4 C py 133 -8.326432 5 C pz
372 -8.008379 14 O s 198 7.729060 8 C s
256 -7.252248 10 C s 161 7.030490 6 C py
Vector 117 Occ=0.000000D+00 E= 4.424261D-01
MO Center= 1.4D-01, 5.4D-01, 5.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.143826 6 C s 198 7.879068 8 C s
281 7.700472 11 C s 126 7.122317 5 C s
155 -5.899435 6 C s 101 -4.792577 4 C s
343 4.645855 13 O s 288 4.166283 11 C pz
104 -3.977140 4 C pz 103 3.909654 4 C py
Vector 118 Occ=0.000000D+00 E= 4.709321D-01
MO Center= 3.9D-01, 6.9D-01, 4.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.975504 2 N s 252 13.405774 10 C s
256 10.787792 10 C s 198 -10.490124 8 C s
97 -9.186837 4 C s 257 8.567449 10 C px
14 -8.262471 1 O s 200 7.795754 8 C py
199 6.968328 8 C px 126 -6.513084 5 C s
Vector 119 Occ=0.000000D+00 E= 4.839510D-01
MO Center= -5.6D-02, 1.1D+00, -7.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.406598 3 O s 14 -13.694696 1 O s
45 -12.288068 2 N py 198 11.393727 8 C s
101 10.872683 4 C s 103 9.700933 4 C py
314 -9.506242 12 N s 257 -8.469477 10 C px
46 -8.016815 2 N pz 252 -7.416132 10 C s
Vector 120 Occ=0.000000D+00 E= 4.888771D-01
MO Center= -1.6D-01, -2.7D-01, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 18.061423 13 O s 159 -14.804589 6 C s
314 -11.991275 12 N s 72 11.925925 3 O s
372 -10.510678 14 O s 315 -10.314517 12 N px
317 -10.334085 12 N pz 43 -9.312281 2 N s
256 8.838543 10 C s 101 8.094539 4 C s
Vector 121 Occ=0.000000D+00 E= 5.011581D-01
MO Center= -2.0D-02, 7.0D-01, 4.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.150502 3 O s 45 -13.702302 2 N py
343 -13.394946 13 O s 103 13.071932 4 C py
14 -12.005232 1 O s 101 9.593349 4 C s
256 -9.562909 10 C s 259 -9.551724 10 C pz
372 9.364620 14 O s 257 -8.713567 10 C px
Vector 122 Occ=0.000000D+00 E= 5.043343D-01
MO Center= 2.3D-01, -5.8D-02, 3.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.165793 6 C s 161 -8.475492 6 C py
198 -8.169836 8 C s 256 -8.207567 10 C s
372 -7.958415 14 O s 314 7.750525 12 N s
101 -6.359774 4 C s 200 -5.727385 8 C py
43 5.494741 2 N s 72 -5.220876 3 O s
Vector 123 Occ=0.000000D+00 E= 5.139399D-01
MO Center= -4.7D-01, -4.2D-01, -1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.606453 6 C s 198 17.187665 8 C s
372 16.385672 14 O s 130 -13.946281 5 C s
256 -11.567322 10 C s 101 -11.243798 4 C s
317 9.959053 12 N pz 343 -9.910173 13 O s
257 -9.753815 10 C px 315 9.762432 12 N px
Vector 124 Occ=0.000000D+00 E= 5.172218D-01
MO Center= 2.6D-01, 9.1D-01, 3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.761071 6 C s 103 -12.299844 4 C py
101 -11.422791 4 C s 72 -11.168098 3 O s
45 10.306110 2 N py 314 -9.884773 12 N s
343 8.398101 13 O s 14 8.056273 1 O s
97 -7.331813 4 C s 259 6.734166 10 C pz
Vector 125 Occ=0.000000D+00 E= 5.378628D-01
MO Center= 9.6D-02, 2.1D-01, 2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.319107 10 C s 257 17.502634 10 C px
198 -15.856771 8 C s 159 -14.408856 6 C s
259 12.196863 10 C pz 343 10.647259 13 O s
126 -10.264541 5 C s 200 9.839708 8 C py
161 9.607849 6 C py 281 8.396217 11 C s
Vector 126 Occ=0.000000D+00 E= 5.409074D-01
MO Center= -3.2D-01, 2.4D-02, -2.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.801627 8 C s 130 -13.761055 5 C s
159 -13.274274 6 C s 14 -12.009115 1 O s
101 11.133048 4 C s 45 -10.709389 2 N py
43 9.278289 2 N s 155 9.278292 6 C s
281 9.019633 11 C s 72 7.850510 3 O s
Vector 127 Occ=0.000000D+00 E= 5.452275D-01
MO Center= 1.3D-01, 3.8D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.222927 2 N s 198 -9.465520 8 C s
72 -8.913677 3 O s 257 7.162177 10 C px
103 -7.103443 4 C py 372 -6.851961 14 O s
252 -6.402520 10 C s 101 -5.721185 4 C s
130 5.723511 5 C s 314 5.382307 12 N s
Vector 128 Occ=0.000000D+00 E= 5.563747D-01
MO Center= 3.3D-01, 6.4D-01, 3.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.103659 6 C s 97 12.407674 4 C s
43 -11.905262 2 N s 161 -10.828447 6 C py
256 -8.857940 10 C s 257 -8.865937 10 C px
126 -8.485153 5 C s 200 -8.179815 8 C py
130 7.644100 5 C s 252 7.037972 10 C s
Vector 129 Occ=0.000000D+00 E= 5.588993D-01
MO Center= -3.2D-01, -2.2D-01, -4.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.038343 8 C s 130 -20.339476 5 C s
161 11.911412 6 C py 43 11.824483 2 N s
343 -10.762893 13 O s 372 10.552916 14 O s
317 9.732440 12 N pz 14 -8.491971 1 O s
200 8.195318 8 C py 259 -7.559289 10 C pz
Vector 130 Occ=0.000000D+00 E= 5.715800D-01
MO Center= 5.6D-01, 8.8D-01, 7.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.401671 10 C s 161 9.347287 6 C py
257 7.543078 10 C px 200 7.445996 8 C py
259 6.685136 10 C pz 199 6.448066 8 C px
133 -6.375678 5 C pz 287 -6.058639 11 C py
159 -5.415962 6 C s 160 -5.242572 6 C px
Vector 131 Occ=0.000000D+00 E= 5.882377D-01
MO Center= -1.9D-01, 8.2D-01, 2.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.326981 2 N s 159 11.765774 6 C s
256 -7.712852 10 C s 97 -7.105743 4 C s
103 -6.666245 4 C py 132 6.486397 5 C py
14 -6.173827 1 O s 252 -5.276461 10 C s
257 -5.272887 10 C px 101 -5.160440 4 C s
Vector 132 Occ=0.000000D+00 E= 5.927599D-01
MO Center= 8.0D-01, 9.7D-02, 4.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.193697 6 C s 101 -8.263584 4 C s
256 -6.723633 10 C s 200 -5.290291 8 C py
343 4.885154 13 O s 372 -3.998428 14 O s
162 -3.811140 6 C pz 315 -3.611368 12 N px
104 -3.004905 4 C pz 390 2.908795 15 H s
Vector 133 Occ=0.000000D+00 E= 6.047855D-01
MO Center= 4.1D-01, 4.1D-01, 6.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.289288 12 N s 194 8.906818 8 C s
132 -8.186379 5 C py 343 -8.067494 13 O s
126 -7.762504 5 C s 72 7.218410 3 O s
258 7.168019 10 C py 155 -6.815758 6 C s
159 -6.493025 6 C s 198 -6.274246 8 C s
Vector 134 Occ=0.000000D+00 E= 6.180977D-01
MO Center= 4.3D-01, 1.4D-01, 2.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.877157 6 C s 314 11.381999 12 N s
194 11.141107 8 C s 101 -10.934357 4 C s
43 9.893095 2 N s 256 -8.893162 10 C s
343 -6.812371 13 O s 259 -6.481190 10 C pz
155 -6.309705 6 C s 252 -5.919300 10 C s
Vector 135 Occ=0.000000D+00 E= 6.303446D-01
MO Center= 6.7D-01, 8.3D-01, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.456749 5 C s 314 -8.210240 12 N s
198 -7.937379 8 C s 160 5.872441 6 C px
343 5.502133 13 O s 259 4.304529 10 C pz
97 4.126358 4 C s 101 4.113921 4 C s
161 -3.791201 6 C py 317 -3.767141 12 N pz
Vector 136 Occ=0.000000D+00 E= 6.443759D-01
MO Center= 9.2D-01, 1.1D+00, 1.0D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.434262 6 C s 101 -16.085151 4 C s
132 10.350017 5 C py 160 -8.876732 6 C px
155 -8.734884 6 C s 162 -8.421579 6 C pz
256 -8.084496 10 C s 102 -7.760591 4 C px
103 -7.585678 4 C py 104 -7.279413 4 C pz
Vector 137 Occ=0.000000D+00 E= 6.554791D-01
MO Center= 1.2D-01, -7.4D-03, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.814757 12 N s 252 -9.032317 10 C s
256 -6.696866 10 C s 343 -6.612904 13 O s
132 -6.066393 5 C py 103 5.501266 4 C py
97 -4.810906 4 C s 131 4.242676 5 C px
254 4.020339 10 C py 101 3.934932 4 C s
Vector 138 Occ=0.000000D+00 E= 6.664397D-01
MO Center= 1.2D+00, 8.2D-02, 8.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.846706 8 C s 43 9.502630 2 N s
194 9.410259 8 C s 281 9.363067 11 C s
126 8.763112 5 C s 130 -7.882048 5 C s
159 -7.902943 6 C s 101 6.685474 4 C s
155 -6.637429 6 C s 227 -6.358039 9 O s
Vector 139 Occ=0.000000D+00 E= 6.753952D-01
MO Center= 1.9D-01, 9.4D-01, 9.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.606985 4 C s 198 16.704832 8 C s
43 -14.928284 2 N s 130 -10.319157 5 C s
281 -8.392214 11 C s 287 6.886202 11 C py
155 -5.745631 6 C s 314 5.473212 12 N s
14 5.112327 1 O s 283 -4.630878 11 C py
Vector 140 Occ=0.000000D+00 E= 6.961510D-01
MO Center= 3.2D-01, 2.8D-01, 5.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.825116 8 C s 252 -10.467874 10 C s
281 9.486175 11 C s 161 -9.111891 6 C py
126 -8.906465 5 C s 198 -7.954819 8 C s
131 6.452153 5 C px 130 6.336309 5 C s
101 6.007323 4 C s 256 -5.599340 10 C s
Vector 141 Occ=0.000000D+00 E= 7.112211D-01
MO Center= 5.6D-02, 6.5D-01, 3.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.554295 6 C s 101 -16.540728 4 C s
194 -10.754088 8 C s 131 -8.652955 5 C px
97 8.148601 4 C s 130 -7.620650 5 C s
126 -7.513672 5 C s 198 7.344061 8 C s
160 -7.215172 6 C px 161 7.001476 6 C py
Vector 142 Occ=0.000000D+00 E= 7.154307D-01
MO Center= 9.7D-02, -3.5D-02, 4.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.253395 5 C s 97 -12.029257 4 C s
252 -11.504775 10 C s 155 -9.300398 6 C s
101 -8.750144 4 C s 161 7.927989 6 C py
194 7.703326 8 C s 281 7.663406 11 C s
256 7.036557 10 C s 131 -6.233570 5 C px
Vector 143 Occ=0.000000D+00 E= 7.282107D-01
MO Center= 3.3D-01, 2.1D-01, 2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.134978 10 C s 256 14.590138 10 C s
281 -11.302487 11 C s 198 -10.580211 8 C s
314 -10.381521 12 N s 159 -9.848947 6 C s
257 7.087385 10 C px 259 6.424306 10 C pz
155 -6.355874 6 C s 196 6.329427 8 C py
Vector 144 Occ=0.000000D+00 E= 7.462119D-01
MO Center= -3.4D-01, -6.9D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.401649 10 C s 198 -12.326304 8 C s
97 11.314098 4 C s 310 10.072563 12 N s
159 -9.655687 6 C s 257 8.980350 10 C px
281 -8.780624 11 C s 259 7.902907 10 C pz
130 7.316719 5 C s 314 -6.883907 12 N s
Vector 145 Occ=0.000000D+00 E= 7.524109D-01
MO Center= 1.5D-01, 8.7D-01, 9.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.393836 6 C s 39 9.681730 2 N s
101 8.174740 4 C s 198 -7.186318 8 C s
155 7.014505 6 C s 126 -6.783781 5 C s
281 -6.189120 11 C s 130 5.846156 5 C s
310 5.645635 12 N s 161 -5.225150 6 C py
Vector 146 Occ=0.000000D+00 E= 7.769021D-01
MO Center= 1.2D-01, 8.9D-02, 3.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -6.800811 11 C s 194 6.696254 8 C s
314 5.504283 12 N s 310 -5.116645 12 N s
39 -4.890591 2 N s 227 -4.226617 9 O s
126 3.436853 5 C s 256 -2.940554 10 C s
97 2.886487 4 C s 99 -2.828311 4 C py
Vector 147 Occ=0.000000D+00 E= 7.791778D-01
MO Center= 5.2D-02, 3.6D-01, 3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 23.662959 11 C s 97 -14.051093 4 C s
252 -9.704899 10 C s 155 -9.400161 6 C s
257 8.327109 10 C px 159 -6.915842 6 C s
256 6.801588 10 C s 99 6.384629 4 C py
43 6.061642 2 N s 194 5.864206 8 C s
Vector 148 Occ=0.000000D+00 E= 7.966757D-01
MO Center= -1.5D-01, 3.8D-02, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 13.803606 10 C s 283 12.890094 11 C py
99 10.184577 4 C py 198 8.403743 8 C s
97 -8.323060 4 C s 253 -6.482582 10 C px
282 -5.168482 11 C px 126 -4.996594 5 C s
257 -5.006378 10 C px 255 -4.850029 10 C pz
Vector 149 Occ=0.000000D+00 E= 8.068015D-01
MO Center= 7.9D-01, 6.9D-04, 4.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.346064 6 C s 198 10.245035 8 C s
97 -9.580198 4 C s 253 -9.375907 10 C px
283 9.084041 11 C py 101 -8.905368 4 C s
130 -8.946238 5 C s 161 6.984997 6 C py
195 -6.938654 8 C px 281 6.691116 11 C s
Vector 150 Occ=0.000000D+00 E= 8.368189D-01
MO Center= -7.2D-01, 1.9D+00, -1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.080317 6 C s 101 -7.960624 4 C s
198 -7.708057 8 C s 102 -6.758727 4 C px
130 4.933177 5 C s 44 4.359453 2 N px
43 3.706142 2 N s 161 -3.374365 6 C py
283 2.564494 11 C py 286 2.576317 11 C px
Vector 151 Occ=0.000000D+00 E= 8.456319D-01
MO Center= 3.1D-01, -7.9D-01, 3.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.719224 4 C s 198 10.512280 8 C s
256 -9.257707 10 C s 257 -7.856188 10 C px
103 7.736839 4 C py 314 6.665878 12 N s
131 6.400653 5 C px 133 6.143026 5 C pz
159 -5.794444 6 C s 161 -5.573371 6 C py
Vector 152 Occ=0.000000D+00 E= 8.505690D-01
MO Center= 9.3D-02, -1.2D+00, 2.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.310185 6 C s 198 -7.435499 8 C s
101 -6.557559 4 C s 252 -6.175312 10 C s
130 5.625666 5 C s 254 -5.125333 10 C py
281 4.575421 11 C s 104 -4.333105 4 C pz
227 4.311380 9 O s 196 4.284025 8 C py
Vector 153 Occ=0.000000D+00 E= 8.794838D-01
MO Center= -2.7D-01, -5.6D-01, 1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.505425 4 C s 39 -6.406019 2 N s
310 6.314504 12 N s 252 -6.221715 10 C s
159 6.067562 6 C s 314 -5.928882 12 N s
254 4.391979 10 C py 312 4.308106 12 N py
281 -4.225794 11 C s 101 -4.081574 4 C s
Vector 154 Occ=0.000000D+00 E= 8.833483D-01
MO Center= -4.9D-01, 1.1D+00, -6.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.240033 6 C s 43 14.268754 2 N s
101 -11.020144 4 C s 97 10.065163 4 C s
314 8.267838 12 N s 256 -7.434400 10 C s
14 -5.587127 1 O s 281 -5.537151 11 C s
252 4.535351 10 C s 126 -4.504030 5 C s
Vector 155 Occ=0.000000D+00 E= 8.935522D-01
MO Center= 3.9D-01, 1.6D-01, 2.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.353278 11 C s 126 9.713452 5 C s
97 -9.414745 4 C s 159 -8.911291 6 C s
194 7.751292 8 C s 314 -7.753466 12 N s
155 -7.603035 6 C s 101 7.471775 4 C s
128 -4.408114 5 C py 160 4.426948 6 C px
Vector 156 Occ=0.000000D+00 E= 9.052771D-01
MO Center= 2.4D-01, -2.2D-01, 3.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.007754 12 N s 159 6.117088 6 C s
155 -5.402257 6 C s 126 5.080033 5 C s
196 4.567338 8 C py 256 -4.541374 10 C s
39 -4.258395 2 N s 223 3.973174 9 O s
372 -3.871369 14 O s 343 -3.325751 13 O s
Vector 157 Occ=0.000000D+00 E= 9.399264D-01
MO Center= 2.0D-01, 6.9D-01, 4.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.973609 4 C s 39 -7.840572 2 N s
252 -6.981627 10 C s 283 -6.244012 11 C py
310 5.397184 12 N s 281 -5.006093 11 C s
43 -4.565208 2 N s 100 -4.070407 4 C pz
101 -3.440590 4 C s 68 2.717287 3 O s
Vector 158 Occ=0.000000D+00 E= 9.593017D-01
MO Center= 5.3D-01, -2.1D-01, 6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -18.973929 6 C s 126 17.275787 5 C s
252 -16.886486 10 C s 281 15.530587 11 C s
194 10.051894 8 C s 97 -9.931273 4 C s
128 -7.684168 5 C py 156 7.448689 6 C px
195 -6.091033 8 C px 254 -5.830061 10 C py
Vector 159 Occ=0.000000D+00 E= 9.746166D-01
MO Center= 3.7D-01, 8.5D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.611932 10 C s 155 6.656317 6 C s
126 -5.550684 5 C s 283 4.211069 11 C py
196 -3.860045 8 C py 194 -3.481095 8 C s
72 -3.275222 3 O s 253 -3.023300 10 C px
310 -2.954665 12 N s 158 -2.863694 6 C pz
Vector 160 Occ=0.000000D+00 E= 9.806581D-01
MO Center= 2.1D-01, -2.3D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -15.729931 11 C s 155 14.397352 6 C s
126 -11.726069 5 C s 252 10.805819 10 C s
39 9.247519 2 N s 159 8.572933 6 C s
254 8.525617 10 C py 194 -7.841519 8 C s
100 6.816563 4 C pz 128 6.823133 5 C py
Vector 161 Occ=0.000000D+00 E= 9.933638D-01
MO Center= 1.0D-01, 7.0D-01, 2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.906660 6 C s 198 4.262072 8 C s
256 -4.066466 10 C s 253 -3.797876 10 C px
97 3.703517 4 C s 310 3.354443 12 N s
252 -3.266219 10 C s 195 -3.142734 8 C px
343 -3.134207 13 O s 259 -3.111505 10 C pz
Vector 162 Occ=0.000000D+00 E= 1.034655D+00
MO Center= 2.0D-02, 7.4D-01, -4.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.710722 4 C pz 68 3.253668 3 O s
43 2.982057 2 N s 99 -2.946014 4 C py
281 -2.928158 11 C s 41 -2.823988 2 N py
252 -2.794743 10 C s 10 2.690230 1 O s
314 2.453036 12 N s 42 2.405372 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.045173D+00
MO Center= -2.5D-02, -1.7D+00, 6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.514033 12 N s 343 -5.247679 13 O s
281 4.457668 11 C s 126 4.229548 5 C s
372 -3.010477 14 O s 254 -2.825998 10 C py
312 -2.589263 12 N py 342 2.536365 13 O pz
159 -2.492490 6 C s 198 2.445746 8 C s
Vector 164 Occ=0.000000D+00 E= 1.054245D+00
MO Center= 3.1D-01, 2.2D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.187927 5 C s 252 -4.770421 10 C s
155 -4.594981 6 C s 198 -3.982934 8 C s
227 3.457459 9 O s 195 -3.372375 8 C px
100 -3.281806 4 C pz 156 2.663577 6 C px
223 2.658953 9 O s 256 2.633513 10 C s
Vector 165 Occ=0.000000D+00 E= 1.060247D+00
MO Center= -6.0D-01, 3.8D-01, -7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.406516 6 C s 256 -6.463756 10 C s
281 6.216263 11 C s 257 -5.093217 10 C px
200 -4.723160 8 C py 252 -3.889367 10 C s
198 3.765537 8 C s 101 -3.510999 4 C s
254 -3.525519 10 C py 199 -3.105538 8 C px
Vector 166 Occ=0.000000D+00 E= 1.070818D+00
MO Center= -3.6D-01, 7.2D-01, -5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.524772 10 C s 198 5.844387 8 C s
194 5.174744 8 C s 159 -4.934909 6 C s
253 -4.407431 10 C px 97 -4.342214 4 C s
283 4.235032 11 C py 101 3.991537 4 C s
130 -3.994463 5 C s 281 -3.142794 11 C s
Vector 167 Occ=0.000000D+00 E= 1.076599D+00
MO Center= -2.6D-01, -2.7D-02, -4.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.435788 4 C s 159 -11.584276 6 C s
281 -8.872491 11 C s 133 8.779915 5 C pz
131 8.528523 5 C px 252 8.461761 10 C s
103 8.378292 4 C py 161 -8.349609 6 C py
256 -7.786097 10 C s 314 6.600263 12 N s
Vector 168 Occ=0.000000D+00 E= 1.082591D+00
MO Center= -2.7D-01, 1.7D-01, -6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.830859 2 N s 159 8.953278 6 C s
72 -8.229927 3 O s 101 -7.160000 4 C s
97 5.716765 4 C s 39 5.396402 2 N s
99 -4.928685 4 C py 314 4.896723 12 N s
343 -4.721355 13 O s 281 -4.041779 11 C s
Vector 169 Occ=0.000000D+00 E= 1.084947D+00
MO Center= 3.2D-01, 1.7D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.016668 2 N s 101 -6.820391 4 C s
159 5.961746 6 C s 281 -5.774322 11 C s
99 -4.424947 4 C py 131 -4.338835 5 C px
72 -4.292864 3 O s 103 -4.005451 4 C py
194 4.000732 8 C s 372 -3.914569 14 O s
Vector 170 Occ=0.000000D+00 E= 1.093157D+00
MO Center= 1.5D-01, 2.9D-01, -1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.235518 4 C s 281 -8.122736 11 C s
126 -6.992335 5 C s 159 -5.924939 6 C s
101 5.657618 4 C s 43 -4.494353 2 N s
99 -4.277995 4 C py 155 4.076124 6 C s
128 3.897060 5 C py 131 3.365338 5 C px
Vector 171 Occ=0.000000D+00 E= 1.098958D+00
MO Center= 4.5D-01, -3.5D-01, -3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.250729 10 C s 97 5.643249 4 C s
257 5.435758 10 C px 199 4.977071 8 C px
161 4.779017 6 C py 281 -4.692808 11 C s
259 4.582736 10 C pz 198 -4.310896 8 C s
99 -3.737868 4 C py 200 3.226584 8 C py
Vector 172 Occ=0.000000D+00 E= 1.110073D+00
MO Center= 5.8D-01, -4.7D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.303209 8 C s 43 8.688695 2 N s
14 -7.089855 1 O s 200 6.000878 8 C py
252 5.423783 10 C s 101 -5.245098 4 C s
372 5.259401 14 O s 198 4.897902 8 C s
103 -4.713708 4 C py 130 -4.310209 5 C s
Vector 173 Occ=0.000000D+00 E= 1.118785D+00
MO Center= -8.6D-01, 1.3D+00, -1.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.327882 6 C s 101 -8.713205 4 C s
131 -5.013048 5 C px 104 -4.705441 4 C pz
281 4.569763 11 C s 252 4.484150 10 C s
126 -4.137537 5 C s 97 -3.539733 4 C s
103 -3.398903 4 C py 314 -3.397532 12 N s
Vector 174 Occ=0.000000D+00 E= 1.121220D+00
MO Center= 7.8D-03, -1.8D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.209568 4 C s 159 11.162406 6 C s
194 -9.642173 8 C s 198 8.805021 8 C s
101 -6.759609 4 C s 252 6.608751 10 C s
126 -6.088815 5 C s 130 -5.137303 5 C s
256 -4.432200 10 C s 155 -4.033924 6 C s
Vector 175 Occ=0.000000D+00 E= 1.133192D+00
MO Center= -2.4D-01, 3.1D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.388294 12 N s 126 -5.671671 5 C s
43 -5.158783 2 N s 155 5.085033 6 C s
372 -4.890377 14 O s 194 -4.447041 8 C s
101 4.315159 4 C s 343 -4.278102 13 O s
159 -4.153041 6 C s 161 -4.044788 6 C py
Vector 176 Occ=0.000000D+00 E= 1.145436D+00
MO Center= 1.5D-01, -3.5D-02, -1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.612208 8 C s 14 -9.216066 1 O s
194 7.622156 8 C s 343 -7.615157 13 O s
281 7.366411 11 C s 256 -6.894283 10 C s
101 6.616342 4 C s 130 -6.026234 5 C s
97 -5.776048 4 C s 372 5.152315 14 O s
Vector 177 Occ=0.000000D+00 E= 1.152022D+00
MO Center= 1.6D-01, -7.9D-01, 6.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.619743 5 C s 252 -8.661462 10 C s
72 5.273764 3 O s 194 4.848847 8 C s
101 -3.983439 4 C s 128 -3.986925 5 C py
159 3.607098 6 C s 14 -3.575206 1 O s
254 -2.980082 10 C py 45 -2.882538 2 N py
Vector 178 Occ=0.000000D+00 E= 1.158484D+00
MO Center= -3.4D-01, -3.9D-01, 4.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -10.438354 8 C s 281 9.602641 11 C s
130 9.508396 5 C s 372 -8.727076 14 O s
343 8.199039 13 O s 14 -7.746759 1 O s
126 -6.205643 5 C s 161 -5.818662 6 C py
315 -5.488491 12 N px 317 -5.263724 12 N pz
Vector 179 Occ=0.000000D+00 E= 1.163820D+00
MO Center= -3.0D-01, 5.4D-01, -3.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.928876 6 C s 126 -9.254422 5 C s
198 -8.674744 8 C s 43 -8.485006 2 N s
130 6.459446 5 C s 72 5.792033 3 O s
281 5.598558 11 C s 101 -5.507714 4 C s
372 5.442657 14 O s 97 5.387287 4 C s
Vector 180 Occ=0.000000D+00 E= 1.175108D+00
MO Center= -6.4D-02, -1.0D+00, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.293177 4 C s 159 -15.137401 6 C s
314 -12.374683 12 N s 198 11.995655 8 C s
252 -7.478334 10 C s 343 6.667252 13 O s
43 -6.367311 2 N s 130 -6.283079 5 C s
133 5.781876 5 C pz 131 5.021593 5 C px
Vector 181 Occ=0.000000D+00 E= 1.178684D+00
MO Center= -2.0D-01, 1.2D+00, -3.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.033521 2 N s 159 10.627871 6 C s
72 -9.467551 3 O s 101 -8.230382 4 C s
97 7.508308 4 C s 126 -7.480189 5 C s
130 -7.365319 5 C s 103 -7.316008 4 C py
194 -7.229590 8 C s 45 6.419344 2 N py
Vector 182 Occ=0.000000D+00 E= 1.189755D+00
MO Center= 4.6D-01, -8.7D-01, 3.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -7.920995 10 C s 159 7.614217 6 C s
257 -7.442593 10 C px 126 -5.395161 5 C s
198 5.045888 8 C s 201 -4.926833 8 C pz
200 -4.687269 8 C py 14 -4.461279 1 O s
281 -3.776223 11 C s 45 -3.638564 2 N py
Vector 183 Occ=0.000000D+00 E= 1.203539D+00
MO Center= 1.1D+00, -5.8D-01, 7.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.077472 6 C s 256 -13.609403 10 C s
200 -9.821292 8 C py 257 -8.737696 10 C px
201 -5.908912 8 C pz 101 -5.464081 4 C s
199 -5.347757 8 C px 72 -5.229641 3 O s
155 -5.197189 6 C s 161 -5.048822 6 C py
Vector 184 Occ=0.000000D+00 E= 1.207712D+00
MO Center= 1.0D-01, -5.4D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.677363 12 N s 256 -12.273203 10 C s
252 11.465142 10 C s 200 -9.003465 8 C py
194 -7.949797 8 C s 257 -7.797248 10 C px
259 -7.125212 10 C pz 161 -7.029485 6 C py
101 6.990034 4 C s 368 6.919889 14 O s
Vector 185 Occ=0.000000D+00 E= 1.209999D+00
MO Center= 4.4D-01, 4.0D-02, 5.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.272604 8 C s 281 9.706132 11 C s
198 -6.947953 8 C s 126 -6.816333 5 C s
256 6.611174 10 C s 99 6.493433 4 C py
223 -6.069866 9 O s 97 -5.819971 4 C s
257 5.161741 10 C px 200 4.729980 8 C py
Vector 186 Occ=0.000000D+00 E= 1.216534D+00
MO Center= 7.9D-02, 6.9D-01, -5.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -10.575124 8 C s 97 9.910993 4 C s
155 8.769601 6 C s 159 -6.717651 6 C s
256 6.431248 10 C s 257 5.498806 10 C px
200 5.244888 8 C py 14 4.662301 1 O s
161 4.608676 6 C py 130 -4.158063 5 C s
Vector 187 Occ=0.000000D+00 E= 1.230243D+00
MO Center= 3.1D-02, 8.2D-01, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.368343 4 C s 198 8.378503 8 C s
159 7.979839 6 C s 281 -6.677051 11 C s
256 -6.247951 10 C s 126 5.866276 5 C s
283 -4.599859 11 C py 130 -4.511002 5 C s
194 -4.338886 8 C s 257 -4.203567 10 C px
Vector 188 Occ=0.000000D+00 E= 1.236574D+00
MO Center= 1.8D-01, -1.4D-01, 3.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.350785 1 O s 198 -6.932374 8 C s
45 6.514656 2 N py 72 -6.055627 3 O s
195 5.062854 8 C px 223 -4.890007 9 O s
256 4.679586 10 C s 314 -4.613974 12 N s
155 4.313469 6 C s 252 4.264140 10 C s
Vector 189 Occ=0.000000D+00 E= 1.247916D+00
MO Center= -1.8D-01, -8.7D-03, -4.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.585557 8 C s 159 -13.130835 6 C s
72 10.697168 3 O s 283 10.488735 11 C py
130 -9.571199 5 C s 252 9.585670 10 C s
314 -9.476470 12 N s 194 -9.123154 8 C s
161 8.899070 6 C py 14 -8.486754 1 O s
Vector 190 Occ=0.000000D+00 E= 1.260737D+00
MO Center= 1.1D-01, 5.6D-01, 3.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.387614 5 C s 155 -16.428440 6 C s
281 14.206312 11 C s 43 -13.169544 2 N s
252 -8.420796 10 C s 128 -5.926198 5 C py
14 5.420914 1 O s 198 5.412981 8 C s
72 4.719307 3 O s 103 4.413868 4 C py
Vector 191 Occ=0.000000D+00 E= 1.272494D+00
MO Center= 2.1D-02, 3.1D-01, 1.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.147320 13 O s 126 -7.402045 5 C s
194 -7.209290 8 C s 155 6.355482 6 C s
198 -6.197798 8 C s 372 -6.153710 14 O s
14 5.153956 1 O s 43 -5.137005 2 N s
252 4.954129 10 C s 317 -4.801272 12 N pz
Vector 192 Occ=0.000000D+00 E= 1.282749D+00
MO Center= -7.7D-01, -8.2D-01, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.464354 14 O s 343 -12.757902 13 O s
317 10.384740 12 N pz 315 9.698775 12 N px
10 -9.604171 1 O s 159 9.197897 6 C s
14 8.446910 1 O s 368 -8.397032 14 O s
259 -8.045406 10 C pz 256 -7.765461 10 C s
Vector 193 Occ=0.000000D+00 E= 1.293955D+00
MO Center= -4.9D-02, 1.4D+00, -2.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 16.924736 10 C s 72 -13.078884 3 O s
68 9.089999 3 O s 45 8.763108 2 N py
103 -7.186702 4 C py 343 7.085815 13 O s
14 6.897069 1 O s 97 6.812115 4 C s
101 -6.300607 4 C s 281 -6.142359 11 C s
Vector 194 Occ=0.000000D+00 E= 1.297291D+00
MO Center= -1.3D-01, -8.3D-01, 1.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.858313 12 N s 43 8.776715 2 N s
343 -8.351271 13 O s 159 7.102151 6 C s
256 -6.921927 10 C s 339 6.219878 13 O s
252 -5.635921 10 C s 259 -5.125603 10 C pz
310 -5.139462 12 N s 101 -4.783817 4 C s
Vector 195 Occ=0.000000D+00 E= 1.312665D+00
MO Center= 1.6D-01, -1.1D-01, 3.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 20.021336 11 C s 97 -16.244071 4 C s
252 -15.374758 10 C s 155 -12.796601 6 C s
72 -10.552042 3 O s 195 -10.186577 8 C px
126 10.012456 5 C s 223 8.739018 9 O s
314 8.527589 12 N s 343 -8.261492 13 O s
Vector 196 Occ=0.000000D+00 E= 1.323920D+00
MO Center= 1.2D-01, 5.4D-01, 2.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.276914 6 C s 155 -9.590493 6 C s
101 -8.506467 4 C s 43 7.987332 2 N s
314 7.973290 12 N s 97 -6.830014 4 C s
72 -6.632125 3 O s 194 6.225198 8 C s
281 -5.798599 11 C s 195 -4.941282 8 C px
Vector 197 Occ=0.000000D+00 E= 1.334038D+00
MO Center= -1.1D-01, -5.2D-01, 1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.008139 8 C s 126 13.956353 5 C s
97 -12.251001 4 C s 130 -11.952212 5 C s
252 10.913837 10 C s 372 10.187571 14 O s
43 9.857008 2 N s 256 -8.545934 10 C s
159 8.400235 6 C s 343 -7.897821 13 O s
Vector 198 Occ=0.000000D+00 E= 1.339720D+00
MO Center= 3.9D-01, 5.2D-01, 3.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.606738 11 C s 126 -7.158270 5 C s
194 -6.996007 8 C s 198 5.738861 8 C s
372 5.594082 14 O s 223 5.292334 9 O s
43 4.304655 2 N s 130 -4.135584 5 C s
196 3.971821 8 C py 343 -3.796528 13 O s
Vector 199 Occ=0.000000D+00 E= 1.343421D+00
MO Center= 1.6D-01, 4.2D-01, 2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 12.469497 13 O s 256 11.468124 10 C s
72 -10.220554 3 O s 101 -9.651936 4 C s
257 9.495480 10 C px 103 -9.423692 4 C py
259 8.915455 10 C pz 372 -8.779574 14 O s
161 8.609629 6 C py 315 -8.212453 12 N px
Vector 200 Occ=0.000000D+00 E= 1.367012D+00
MO Center= 3.5D-03, 1.7D-01, 1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -21.016830 11 C s 97 20.087897 4 C s
99 -9.305624 4 C py 314 9.112741 12 N s
283 -7.486280 11 C py 343 -6.650958 13 O s
198 5.540394 8 C s 252 5.263703 10 C s
339 5.210086 13 O s 155 -4.953886 6 C s
Vector 201 Occ=0.000000D+00 E= 1.377088D+00
MO Center= 1.5D-01, 4.4D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.532720 6 C s 97 -9.617681 4 C s
101 7.185483 4 C s 159 -7.115540 6 C s
100 -5.910359 4 C pz 127 -5.628567 5 C px
129 -4.534076 5 C pz 314 -4.381529 12 N s
98 -4.251702 4 C px 194 -3.917103 8 C s
Vector 202 Occ=0.000000D+00 E= 1.383475D+00
MO Center= 5.2D-01, -4.0D-01, 3.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.777666 6 C s 97 12.348361 4 C s
126 -10.575609 5 C s 196 -7.002338 8 C py
43 -5.352310 2 N s 72 4.938570 3 O s
128 4.329214 5 C py 157 -4.074629 6 C py
158 -3.537709 6 C pz 259 -3.539961 10 C pz
Vector 203 Occ=0.000000D+00 E= 1.404423D+00
MO Center= 1.2D-01, 5.0D-01, 9.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.569881 4 C s 159 9.838899 6 C s
281 -9.780275 11 C s 253 -6.237698 10 C px
314 6.208991 12 N s 283 6.099472 11 C py
157 -5.810288 6 C py 43 -5.479325 2 N s
256 -5.360133 10 C s 196 -5.181916 8 C py
Vector 204 Occ=0.000000D+00 E= 1.421227D+00
MO Center= 6.3D-01, 2.4D-01, 4.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.379799 6 C s 194 -11.607361 8 C s
196 -8.190630 8 C py 281 8.216722 11 C s
43 6.339365 2 N s 126 -6.346700 5 C s
198 6.188798 8 C s 223 -5.619651 9 O s
256 -5.283641 10 C s 157 -5.195814 6 C py
Vector 205 Occ=0.000000D+00 E= 1.448800D+00
MO Center= 3.2D-01, 5.6D-02, 3.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 24.501088 10 C s 281 -18.842058 11 C s
194 -13.366383 8 C s 97 11.029214 4 C s
126 -8.471731 5 C s 159 6.652267 6 C s
155 6.185309 6 C s 310 -4.396297 12 N s
132 4.287601 5 C py 282 -4.044785 11 C px
Vector 206 Occ=0.000000D+00 E= 1.463232D+00
MO Center= 1.9D-01, 4.8D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.261616 4 C s 155 11.645802 6 C s
281 -8.324929 11 C s 159 -7.383459 6 C s
126 -6.381025 5 C s 101 6.147177 4 C s
314 -5.517619 12 N s 252 5.080945 10 C s
310 4.476776 12 N s 39 -3.961223 2 N s
Vector 207 Occ=0.000000D+00 E= 1.474842D+00
MO Center= -4.4D-01, 5.6D-01, -5.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.850410 6 C s 101 -7.974547 4 C s
97 7.700533 4 C s 39 -5.776469 2 N s
314 -5.447444 12 N s 103 -4.969396 4 C py
343 4.910973 13 O s 281 -4.434509 11 C s
194 -4.212397 8 C s 155 -4.140734 6 C s
Vector 208 Occ=0.000000D+00 E= 1.491289D+00
MO Center= 1.4D-01, 6.4D-01, 1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -17.923690 11 C s 97 16.843694 4 C s
252 14.423051 10 C s 155 13.998760 6 C s
126 -12.696872 5 C s 194 -11.046766 8 C s
43 -7.256451 2 N s 99 -5.964909 4 C py
195 5.526956 8 C px 223 -5.343270 9 O s
Vector 209 Occ=0.000000D+00 E= 1.498635D+00
MO Center= 1.7D-02, 7.1D-01, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 6.460517 11 C py 99 5.827693 4 C py
97 -5.498860 4 C s 126 -4.882878 5 C s
252 4.867040 10 C s 253 -4.283428 10 C px
161 4.230116 6 C py 132 -3.877186 5 C py
310 -3.872108 12 N s 155 3.573085 6 C s
Vector 210 Occ=0.000000D+00 E= 1.511912D+00
MO Center= -5.6D-01, 5.1D-01, -6.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 14.888422 11 C s 97 -7.261751 4 C s
252 -6.977236 10 C s 99 3.628824 4 C py
198 3.029757 8 C s 43 2.982938 2 N s
100 2.731593 4 C pz 130 -2.739979 5 C s
39 2.694033 2 N s 254 -2.520012 10 C py
Vector 211 Occ=0.000000D+00 E= 1.527279D+00
MO Center= -3.8D-05, -2.9D-02, 1.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.766636 5 C s 155 -7.971429 6 C s
97 -6.824369 4 C s 223 6.235276 9 O s
198 6.031913 8 C s 130 -4.049029 5 C s
195 -4.056280 8 C px 43 3.486824 2 N s
132 3.474167 5 C py 103 -3.204707 4 C py
Vector 212 Occ=0.000000D+00 E= 1.546781D+00
MO Center= -2.9D-01, -8.5D-01, 2.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.493994 4 C s 283 -9.063022 11 C py
159 -8.896895 6 C s 155 7.133803 6 C s
99 -6.372855 4 C py 198 -5.868744 8 C s
39 -5.234794 2 N s 100 -4.970628 4 C pz
253 4.874642 10 C px 194 -4.829606 8 C s
Vector 213 Occ=0.000000D+00 E= 1.579359D+00
MO Center= 4.8D-01, 7.2D-01, 6.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.285594 5 C s 198 6.232466 8 C s
314 -3.837519 12 N s 101 3.382487 4 C s
281 3.137505 11 C s 257 -2.888150 10 C px
132 2.848516 5 C py 390 -2.767939 15 H s
194 2.746347 8 C s 160 2.660285 6 C px
Vector 214 Occ=0.000000D+00 E= 1.598167D+00
MO Center= 5.0D-01, -1.5D-01, 4.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.644874 6 C s 194 -10.790114 8 C s
126 -9.627450 5 C s 196 -4.638928 8 C py
39 4.169599 2 N s 157 -4.008168 6 C py
254 3.985631 10 C py 281 -3.359914 11 C s
314 2.909015 12 N s 160 -2.869778 6 C px
Vector 215 Occ=0.000000D+00 E= 1.621496D+00
MO Center= 1.3D-01, 8.1D-01, 4.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.586772 6 C s 281 -6.230148 11 C s
252 5.893559 10 C s 256 -3.894425 10 C s
101 -3.691131 4 C s 254 3.651598 10 C py
194 -3.535197 8 C s 310 3.416577 12 N s
223 -3.330119 9 O s 195 3.196260 8 C px
Vector 216 Occ=0.000000D+00 E= 1.669080D+00
MO Center= -5.3D-01, 7.1D-01, -6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.430120 2 N s 198 -3.317218 8 C s
194 3.053945 8 C s 159 2.832882 6 C s
41 -2.519768 2 N py 130 2.473431 5 C s
254 -2.373556 10 C py 100 2.329502 4 C pz
103 -2.204359 4 C py 101 -2.120861 4 C s
Vector 217 Occ=0.000000D+00 E= 1.678871D+00
MO Center= 1.1D+00, -4.1D-01, 7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.504743 6 C s 200 -4.022879 8 C py
256 -3.817628 10 C s 257 -3.349106 10 C px
281 -3.223945 11 C s 253 3.155925 10 C px
314 -2.966869 12 N s 39 2.733420 2 N s
170 -2.727197 6 C dxy 198 -2.736700 8 C s
Vector 218 Occ=0.000000D+00 E= 1.697469D+00
MO Center= 3.0D-01, -6.3D-01, 2.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 12.094990 11 C s 310 -9.939708 12 N s
155 -9.067744 6 C s 126 8.829571 5 C s
39 -8.011469 2 N s 254 -7.443759 10 C py
194 7.321072 8 C s 312 -5.369907 12 N py
100 -3.888144 4 C pz 252 -3.905303 10 C s
Vector 219 Occ=0.000000D+00 E= 1.702261D+00
MO Center= 1.3D-01, 3.1D-01, -6.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.597504 11 C s 42 3.573207 2 N pz
39 3.515912 2 N s 99 -3.240761 4 C py
159 3.086311 6 C s 155 3.010209 6 C s
101 -2.838703 4 C s 103 -2.711733 4 C py
131 -2.379410 5 C px 161 2.225715 6 C py
Vector 220 Occ=0.000000D+00 E= 1.729098D+00
MO Center= -1.4D-01, -8.2D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.232462 11 C py 99 5.981446 4 C py
97 -5.135951 4 C s 281 4.172790 11 C s
196 -3.922765 8 C py 198 -3.544227 8 C s
253 -3.338615 10 C px 310 -3.183406 12 N s
223 -3.027658 9 O s 252 2.753145 10 C s
Vector 221 Occ=0.000000D+00 E= 1.755201D+00
MO Center= 3.0D-01, -3.0D-01, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.273842 6 C s 101 -4.100671 4 C s
41 -3.421065 2 N py 310 3.292077 12 N s
100 3.230096 4 C pz 103 -3.131999 4 C py
194 -3.137733 8 C s 126 -2.579365 5 C s
252 2.501826 10 C s 68 2.051505 3 O s
Vector 222 Occ=0.000000D+00 E= 1.791292D+00
MO Center= 1.2D-01, -1.4D+00, 5.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -3.840729 14 O s 310 3.795537 12 N s
311 -3.677209 12 N px 313 -3.621411 12 N pz
339 3.208618 13 O s 252 3.056736 10 C s
39 2.858315 2 N s 281 -2.729418 11 C s
43 -2.690327 2 N s 314 -2.576505 12 N s
Vector 223 Occ=0.000000D+00 E= 1.806005D+00
MO Center= -5.5D-01, 9.3D-01, -5.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.168577 2 N pz 10 4.111290 1 O s
99 -3.815213 4 C py 281 -3.682724 11 C s
126 -3.555805 5 C s 155 3.296697 6 C s
43 3.045901 2 N s 41 2.969967 2 N py
68 -2.799362 3 O s 40 2.365807 2 N px
Vector 224 Occ=0.000000D+00 E= 1.821354D+00
MO Center= -5.7D-01, 4.8D-01, -7.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.254547 2 N py 68 -3.995268 3 O s
252 3.854973 10 C s 43 -3.273367 2 N s
42 2.770758 2 N pz 10 2.673101 1 O s
101 2.322326 4 C s 14 2.096054 1 O s
100 -1.977438 4 C pz 159 -1.898507 6 C s
Vector 225 Occ=0.000000D+00 E= 1.839046D+00
MO Center= -2.3D-01, 1.0D+00, -2.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.395324 12 N s 256 -5.719557 10 C s
126 -5.116844 5 C s 310 -5.004716 12 N s
97 -4.340841 4 C s 155 3.832311 6 C s
39 3.665031 2 N s 198 3.145882 8 C s
142 -2.868726 5 C dxz 257 -2.761271 10 C px
Vector 226 Occ=0.000000D+00 E= 1.846394D+00
MO Center= -2.4D-01, -3.1D-01, -9.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.061912 2 N s 43 -7.072720 2 N s
310 6.631376 12 N s 314 -6.487367 12 N s
159 -6.352502 6 C s 256 5.791972 10 C s
101 3.890128 4 C s 283 3.756940 11 C py
97 -3.351407 4 C s 198 -3.364590 8 C s
Vector 227 Occ=0.000000D+00 E= 1.876879D+00
MO Center= 1.1D-01, 1.4D-01, 4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.481511 2 N s 310 -4.947292 12 N s
155 -3.658166 6 C s 43 -3.158848 2 N s
159 -3.088872 6 C s 172 -2.829953 6 C dyy
339 2.781398 13 O s 194 -2.766137 8 C s
101 2.587339 4 C s 142 2.599683 5 C dxz
Vector 228 Occ=0.000000D+00 E= 1.884332D+00
MO Center= -5.6D-01, 1.3D-01, -3.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.495726 12 N s 99 -6.341730 4 C py
283 -6.264741 11 C py 97 5.894750 4 C s
281 -5.276611 11 C s 314 -4.945226 12 N s
159 -4.474305 6 C s 256 4.109724 10 C s
155 4.051260 6 C s 39 2.559361 2 N s
Vector 229 Occ=0.000000D+00 E= 1.898605D+00
MO Center= 1.0D-01, -4.9D-01, 6.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 5.324934 11 C py 97 -4.753535 4 C s
310 4.261653 12 N s 252 3.712843 10 C s
198 -3.441980 8 C s 99 3.000795 4 C py
39 2.747990 2 N s 130 2.759571 5 C s
115 2.260083 4 C dyz 372 -2.232124 14 O s
Vector 230 Occ=0.000000D+00 E= 1.911095D+00
MO Center= 1.4D-01, 6.0D-02, -3.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.093781 2 N s 310 -5.779205 12 N s
256 -4.940140 10 C s 314 4.783675 12 N s
161 -3.532369 6 C py 257 -3.546135 10 C px
200 -3.146090 8 C py 43 -3.076670 2 N s
223 2.736038 9 O s 101 2.636913 4 C s
Vector 231 Occ=0.000000D+00 E= 1.939163D+00
MO Center= -1.8D-01, 7.7D-01, -2.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.883933 2 N s 97 -5.224479 4 C s
314 -4.848942 12 N s 115 -3.554833 4 C dyz
252 3.502327 10 C s 310 3.324683 12 N s
389 3.267930 15 H s 144 -2.952129 5 C dyz
112 -2.930846 4 C dxy 256 2.881413 10 C s
Vector 232 Occ=0.000000D+00 E= 1.957464D+00
MO Center= -5.3D-02, 1.1D-01, 2.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.803572 4 C s 283 -7.663252 11 C py
99 -5.709676 4 C py 281 -4.199522 11 C s
253 3.937329 10 C px 43 -3.290873 2 N s
143 3.254135 5 C dyy 155 3.174708 6 C s
389 -2.817198 15 H s 126 -2.729437 5 C s
Vector 233 Occ=0.000000D+00 E= 2.076210D+00
MO Center= 5.1D-01, -1.3D+00, 6.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.529081 12 N s 198 -3.692716 8 C s
298 3.348675 11 C dyy 194 -2.789387 8 C s
253 2.685543 10 C px 130 2.524077 5 C s
248 -2.427250 10 C s 266 -2.358030 10 C dxx
223 -2.268419 9 O s 211 2.256474 8 C dyy
Vector 234 Occ=0.000000D+00 E= 2.089098D+00
MO Center= 5.9D-01, 4.0D-02, 1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.754589 2 N s 122 3.824532 5 C s
298 3.733939 11 C dyy 143 3.463370 5 C dyy
151 -3.280110 6 C s 93 -3.109997 4 C s
169 -3.076503 6 C dxx 389 -2.745063 15 H s
176 2.689502 7 H s 172 -2.442475 6 C dyy
Vector 235 Occ=0.000000D+00 E= 2.100042D+00
MO Center= -6.4D-01, 1.4D+00, -1.0D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.630555 11 C s 252 -6.572648 10 C s
126 6.045318 5 C s 97 -5.113374 4 C s
194 4.542764 8 C s 155 -3.969840 6 C s
310 -3.495417 12 N s 198 3.054689 8 C s
254 -3.023773 10 C py 176 -2.851421 7 H s
Vector 236 Occ=0.000000D+00 E= 2.123307D+00
MO Center= 7.3D-03, -1.5D+00, 3.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.739642 10 C s 281 -4.087827 11 C s
254 3.103130 10 C py 194 -3.071276 8 C s
126 -2.429247 5 C s 97 2.254774 4 C s
155 2.216664 6 C s 39 1.931199 2 N s
314 1.919147 12 N s 198 1.857534 8 C s
Vector 237 Occ=0.000000D+00 E= 2.215117D+00
MO Center= -3.6D-01, -1.5D-01, -1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 8.054521 10 C s 198 -7.177508 8 C s
257 5.145838 10 C px 143 4.742622 5 C dyy
389 -4.680174 15 H s 310 4.499923 12 N s
259 4.107798 10 C pz 130 3.562907 5 C s
287 -3.404407 11 C py 200 3.353384 8 C py
Vector 238 Occ=0.000000D+00 E= 2.243748D+00
MO Center= -9.2D-02, 2.2D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 6.384824 7 H s 143 6.151885 5 C dyy
389 -5.440632 15 H s 171 -5.228617 6 C dxz
281 4.782966 11 C s 151 -4.734475 6 C s
122 4.450410 5 C s 169 -4.275990 6 C dxx
310 -4.094807 12 N s 174 -3.375698 6 C dzz
Vector 239 Occ=0.000000D+00 E= 2.287959D+00
MO Center= -4.0D-01, 1.8D-01, -3.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.858532 7 H s 389 -3.594172 15 H s
314 -3.535637 12 N s 155 3.483128 6 C s
143 3.438955 5 C dyy 171 -3.208854 6 C dxz
126 -3.006536 5 C s 169 -2.629468 6 C dxx
151 -2.437434 6 C s 194 -2.316147 8 C s
Vector 240 Occ=0.000000D+00 E= 2.314031D+00
MO Center= -4.5D-01, -1.7D-01, -2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.912191 2 N s 143 -2.347501 5 C dyy
114 2.207671 4 C dyy 122 -2.185543 5 C s
93 2.161604 4 C s 298 -2.169987 11 C dyy
248 2.070063 10 C s 296 2.073681 11 C dxy
151 2.031738 6 C s 389 1.965984 15 H s
Vector 241 Occ=0.000000D+00 E= 2.381859D+00
MO Center= 1.5D-01, -8.1D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -3.724020 12 N s 298 3.697784 11 C dyy
195 -3.333507 8 C px 283 3.250417 11 C py
159 3.209832 6 C s 99 3.000975 4 C py
266 -3.003324 10 C dxx 97 -2.984014 4 C s
281 2.889238 11 C s 93 -2.421435 4 C s
Vector 242 Occ=0.000000D+00 E= 2.426218D+00
MO Center= 2.5D-01, -1.8D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.860788 6 C s 176 6.033615 7 H s
389 -5.382879 15 H s 170 -5.045975 6 C dxy
298 -4.977977 11 C dyy 126 -4.776813 5 C s
171 -4.682761 6 C dxz 209 -4.617073 8 C dxy
39 4.544935 2 N s 143 4.402690 5 C dyy
Vector 243 Occ=0.000000D+00 E= 2.495471D+00
MO Center= -2.8D-01, -1.2D+00, 1.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 5.904633 12 N s 314 -5.728796 12 N s
368 -5.017851 14 O s 339 -4.902366 13 O s
68 -3.697187 3 O s 223 -3.649116 9 O s
39 2.571737 2 N s 194 2.455430 8 C s
252 2.454852 10 C s 312 -2.257578 12 N py
Vector 244 Occ=0.000000D+00 E= 2.509678D+00
MO Center= -5.2D-01, 1.3D+00, -8.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.215958 2 N s 68 -6.517579 3 O s
10 -4.634044 1 O s 310 -4.583223 12 N s
97 -3.799748 4 C s 281 3.783221 11 C s
101 -3.588878 4 C s 70 3.447818 3 O py
159 3.397351 6 C s 43 -3.083990 2 N s
Vector 245 Occ=0.000000D+00 E= 2.519645D+00
MO Center= -5.8D-02, 9.2D-01, -3.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.287659 7 H s 39 3.035145 2 N s
143 2.766881 5 C dyy 126 2.749405 5 C s
389 -2.706927 15 H s 252 -2.678049 10 C s
10 -2.540260 1 O s 113 -2.550554 4 C dxz
170 -2.531450 6 C dxy 171 -2.492325 6 C dxz
Vector 246 Occ=0.000000D+00 E= 2.536894D+00
MO Center= 7.0D-01, -9.5D-01, 4.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.285547 6 C s 368 -5.296032 14 O s
256 -5.252299 10 C s 223 4.901218 9 O s
155 -4.504325 6 C s 209 4.151318 8 C dxy
257 -3.599565 10 C px 200 -3.306817 8 C py
170 3.141978 6 C dxy 389 3.028450 15 H s
Vector 247 Occ=0.000000D+00 E= 2.560009D+00
MO Center= 1.6D-01, -1.2D+00, 2.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.193069 13 O s 223 -6.063677 9 O s
10 5.306492 1 O s 281 -4.988185 11 C s
313 -4.773865 12 N pz 195 4.158838 8 C px
97 4.134691 4 C s 155 4.122967 6 C s
368 -4.035233 14 O s 99 -3.767829 4 C py
Vector 248 Occ=0.000000D+00 E= 2.571822D+00
MO Center= -7.1D-01, 9.0D-01, -1.1D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.265682 1 O s 159 6.668282 6 C s
68 -5.955800 3 O s 41 5.744880 2 N py
101 -4.608654 4 C s 42 4.282949 2 N pz
339 -3.884209 13 O s 13 3.544287 1 O pz
99 -3.454049 4 C py 72 -3.272414 3 O s
Vector 249 Occ=0.000000D+00 E= 2.598099D+00
MO Center= 7.0D-01, -1.3D+00, 4.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.480354 9 O s 159 -6.651901 6 C s
256 3.827133 10 C s 368 -3.779478 14 O s
194 -3.531935 8 C s 101 3.425705 4 C s
190 -3.367083 8 C s 200 3.139835 8 C py
252 -3.132640 10 C s 225 2.882511 9 O py
Vector 250 Occ=0.000000D+00 E= 2.681870D+00
MO Center= -1.9D-01, -1.6D+00, 4.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.378945 12 N s 97 3.397982 4 C s
281 -3.205972 11 C s 343 -2.938250 13 O s
43 -2.757251 2 N s 372 -2.760134 14 O s
326 2.440858 12 N dxz 256 -2.359726 10 C s
368 2.282027 14 O s 14 2.066440 1 O s
Vector 251 Occ=0.000000D+00 E= 2.689320D+00
MO Center= -7.6D-01, 1.8D+00, -1.2D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.798114 2 N s 314 3.669108 12 N s
57 3.404920 2 N dyz 14 -3.088661 1 O s
72 -2.616979 3 O s 68 2.010518 3 O s
343 -1.946835 13 O s 256 -1.923206 10 C s
259 -1.840649 10 C pz 54 1.817827 2 N dxy
Vector 252 Occ=0.000000D+00 E= 2.748034D+00
MO Center= 5.9D-01, 3.2D-01, 7.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.858460 8 C s 130 -3.856215 5 C s
252 3.232755 10 C s 283 3.179817 11 C py
97 -2.802204 4 C s 39 2.333172 2 N s
310 -2.329337 12 N s 99 1.980581 4 C py
372 1.877882 14 O s 101 1.712316 4 C s
Vector 253 Occ=0.000000D+00 E= 2.825423D+00
MO Center= 6.9D-01, 6.1D-01, 6.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.077981 2 N s 97 -2.590682 4 C s
223 2.213775 9 O s 159 -2.050807 6 C s
310 -1.908831 12 N s 283 1.798839 11 C py
314 -1.781592 12 N s 389 -1.787482 15 H s
101 1.556871 4 C s 196 1.507799 8 C py
Vector 254 Occ=0.000000D+00 E= 2.862896D+00
MO Center= 7.8D-01, 1.3D+00, 9.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.335260 7 H s 223 -3.929468 9 O s
155 3.750391 6 C s 97 -3.512862 4 C s
389 2.964077 15 H s 195 2.916444 8 C px
283 2.890609 11 C py 99 2.377944 4 C py
196 -2.293714 8 C py 156 -2.280371 6 C px
Vector 255 Occ=0.000000D+00 E= 2.912090D+00
MO Center= 6.7D-01, 4.5D-01, 6.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.237323 5 C s 155 -5.691742 6 C s
128 -3.663083 5 C py 156 2.598648 6 C px
389 2.311619 15 H s 97 -2.190968 4 C s
252 -2.071106 10 C s 198 -1.963111 8 C s
158 1.910448 6 C pz 130 1.880971 5 C s
Vector 256 Occ=0.000000D+00 E= 2.934186D+00
MO Center= -8.5D-02, 1.4D-01, -1.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -4.856287 11 C s 155 4.677351 6 C s
126 -3.060623 5 C s 99 -2.354231 4 C py
176 2.283981 7 H s 389 -2.275658 15 H s
143 2.198599 5 C dyy 161 2.079131 6 C py
151 -2.029542 6 C s 223 -1.962460 9 O s
Vector 257 Occ=0.000000D+00 E= 2.948195D+00
MO Center= 4.9D-01, 2.8D-01, 4.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.409217 6 C s 314 2.998113 12 N s
126 -2.778981 5 C s 156 -1.790178 6 C px
223 -1.747719 9 O s 176 1.731733 7 H s
158 -1.648517 6 C pz 159 -1.619383 6 C s
101 1.498675 4 C s 195 1.415743 8 C px
Vector 258 Occ=0.000000D+00 E= 2.976182D+00
MO Center= 5.9D-01, 3.5D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.069787 6 C s 256 4.630011 10 C s
159 -4.415178 6 C s 126 -3.671806 5 C s
200 2.611929 8 C py 252 2.449699 10 C s
194 -2.411720 8 C s 287 -2.418895 11 C py
389 -2.412695 15 H s 161 2.316339 6 C py
Vector 259 Occ=0.000000D+00 E= 3.049419D+00
MO Center= -4.1D-02, 1.6D-01, 1.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.488793 5 C s 314 1.830346 12 N s
155 -1.750958 6 C s 252 -1.640493 10 C s
343 -1.568835 13 O s 122 -1.444153 5 C s
41 1.332217 2 N py 159 -1.276252 6 C s
68 -1.250715 3 O s 389 1.246341 15 H s
Vector 260 Occ=0.000000D+00 E= 3.080660D+00
MO Center= 4.5D-01, 4.9D-01, 4.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.979834 5 C s 155 -4.470790 6 C s
198 3.378932 8 C s 314 3.194000 12 N s
43 3.078081 2 N s 128 -2.541543 5 C py
10 2.300095 1 O s 97 -2.311278 4 C s
310 -2.043745 12 N s 122 -2.007622 5 C s
Vector 261 Occ=0.000000D+00 E= 3.098958D+00
MO Center= 3.8D-01, 5.3D-01, 3.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.443911 10 C s 159 3.401101 6 C s
155 2.736578 6 C s 39 2.189221 2 N s
281 -2.163334 11 C s 101 -1.994177 4 C s
14 -1.770704 1 O s 10 1.711758 1 O s
368 1.580034 14 O s 99 -1.536087 4 C py
Vector 262 Occ=0.000000D+00 E= 3.132818D+00
MO Center= -1.3D-01, 2.1D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.406313 6 C s 101 3.231205 4 C s
43 -2.916062 2 N s 14 2.840236 1 O s
97 -2.778094 4 C s 372 2.371921 14 O s
155 1.928842 6 C s 10 -1.886606 1 O s
267 1.881265 10 C dxy 277 1.704953 11 C s
Vector 263 Occ=0.000000D+00 E= 3.149310D+00
MO Center= 5.6D-01, -1.5D-01, 3.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.077673 9 O s 198 6.273270 8 C s
155 -6.110759 6 C s 126 4.651646 5 C s
372 3.996569 14 O s 130 -3.806119 5 C s
101 2.881484 4 C s 194 2.838602 8 C s
159 -2.762557 6 C s 195 -2.776320 8 C px
Vector 264 Occ=0.000000D+00 E= 3.163044D+00
MO Center= 5.2D-01, -9.0D-01, 6.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.677996 12 N s 343 -6.204220 13 O s
339 5.798064 13 O s 223 4.782618 9 O s
198 3.980816 8 C s 126 3.449142 5 C s
256 -2.829253 10 C s 281 2.805036 11 C s
155 -2.486973 6 C s 101 2.473474 4 C s
Vector 265 Occ=0.000000D+00 E= 3.179848D+00
MO Center= -7.2D-02, 4.4D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.795248 6 C s 314 -3.687841 12 N s
126 -3.063930 5 C s 194 -2.669479 8 C s
283 -2.604026 11 C py 368 -2.328378 14 O s
372 2.244813 14 O s 72 2.232479 3 O s
128 1.807963 5 C py 99 -1.786424 4 C py
Vector 266 Occ=0.000000D+00 E= 3.209217D+00
MO Center= -2.1D-01, 1.5D-01, -3.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.171115 2 N s 72 -7.493026 3 O s
101 -6.735415 4 C s 314 -5.400932 12 N s
103 -5.372353 4 C py 368 -5.190601 14 O s
68 5.156915 3 O s 372 4.942092 14 O s
10 4.843741 1 O s 223 4.656252 9 O s
Vector 267 Occ=0.000000D+00 E= 3.232558D+00
MO Center= -4.5D-01, 9.2D-01, -9.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.209850 1 O s 10 -8.739367 1 O s
43 -6.784785 2 N s 72 -5.702535 3 O s
45 5.465249 2 N py 198 -4.788922 8 C s
46 4.064391 2 N pz 314 -3.663201 12 N s
343 3.304892 13 O s 285 2.856123 11 C s
Vector 268 Occ=0.000000D+00 E= 3.238116D+00
MO Center= 2.0D-01, 1.3D+00, -4.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.126837 3 O s 101 6.469288 4 C s
159 -6.417749 6 C s 68 -6.030806 3 O s
103 5.038771 4 C py 45 -4.717577 2 N py
43 -4.236911 2 N s 194 4.087836 8 C s
155 -3.790976 6 C s 131 3.501540 5 C px
Vector 269 Occ=0.000000D+00 E= 3.252721D+00
MO Center= -1.2D-01, -7.2D-01, 2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.927573 14 O s 343 -8.843195 13 O s
368 -7.091557 14 O s 339 5.862894 13 O s
317 5.750907 12 N pz 14 5.092489 1 O s
315 4.991340 12 N px 10 -4.618301 1 O s
159 3.881066 6 C s 198 3.433729 8 C s
Vector 270 Occ=0.000000D+00 E= 3.261140D+00
MO Center= 1.6D-01, -1.3D-01, 1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.974663 14 O s 72 6.857553 3 O s
343 -6.182227 13 O s 223 -5.929793 9 O s
368 -5.921175 14 O s 14 -5.633156 1 O s
68 -5.645228 3 O s 10 4.889958 1 O s
339 4.780746 13 O s 45 -4.041793 2 N py
Vector 271 Occ=0.000000D+00 E= 3.262593D+00
MO Center= -4.8D-02, -3.2D-01, 2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.282602 12 N s 43 8.976314 2 N s
72 -8.057834 3 O s 343 -7.922665 13 O s
159 7.138472 6 C s 101 -6.384603 4 C s
339 6.273827 13 O s 68 5.443436 3 O s
368 3.846420 14 O s 256 -3.624555 10 C s
Vector 272 Occ=0.000000D+00 E= 3.292214D+00
MO Center= 6.3D-01, 6.3D-01, 5.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.156917 9 O s 252 -5.771007 10 C s
198 4.896083 8 C s 72 3.793927 3 O s
97 3.247007 4 C s 68 -2.927921 3 O s
43 -2.728907 2 N s 101 2.718646 4 C s
195 -2.706346 8 C px 130 -2.497390 5 C s
Vector 273 Occ=0.000000D+00 E= 3.302745D+00
MO Center= -2.2D-03, -4.5D-03, 1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.256918 13 O s 72 -6.017995 3 O s
314 -5.284897 12 N s 198 -4.836662 8 C s
68 4.297258 3 O s 256 4.176778 10 C s
259 4.070905 10 C pz 372 -4.036085 14 O s
315 -3.875726 12 N px 317 -3.878647 12 N pz
Vector 274 Occ=0.000000D+00 E= 3.336231D+00
MO Center= 3.3D-01, 4.0D-01, 3.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.763757 9 O s 252 -4.154130 10 C s
126 3.378952 5 C s 159 -3.366146 6 C s
195 -2.970173 8 C px 10 -2.731004 1 O s
43 -2.311997 2 N s 372 -2.213341 14 O s
368 2.184842 14 O s 155 -1.894050 6 C s
Vector 275 Occ=0.000000D+00 E= 3.345179D+00
MO Center= 3.5D-01, 7.0D-01, 4.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.156078 10 C s 194 -3.702354 8 C s
198 2.298042 8 C s 372 2.202649 14 O s
130 -2.153437 5 C s 314 -2.031835 12 N s
126 -1.998541 5 C s 368 -1.877111 14 O s
281 1.846773 11 C s 248 -1.735867 10 C s
Vector 276 Occ=0.000000D+00 E= 3.364447D+00
MO Center= 3.5D-01, 2.6D-01, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.330880 4 C s 43 -2.921970 2 N s
159 2.541294 6 C s 14 2.358531 1 O s
126 -2.320503 5 C s 314 2.186424 12 N s
176 1.895252 7 H s 93 -1.868935 4 C s
194 -1.658483 8 C s 45 1.562823 2 N py
Vector 277 Occ=0.000000D+00 E= 3.381862D+00
MO Center= 4.6D-01, 8.6D-01, 4.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.016517 6 C s 194 -6.219371 8 C s
281 -4.190418 11 C s 97 4.167383 4 C s
128 4.071201 5 C py 126 -3.436318 5 C s
198 3.431308 8 C s 256 -2.980502 10 C s
99 -2.841944 4 C py 157 -2.829147 6 C py
Vector 278 Occ=0.000000D+00 E= 3.407159D+00
MO Center= 5.4D-01, 6.2D-01, 6.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.860322 5 C s 159 -6.173884 6 C s
256 4.953586 10 C s 343 4.490628 13 O s
339 -3.387953 13 O s 259 3.058648 10 C pz
314 -2.994522 12 N s 257 2.909337 10 C px
200 2.787676 8 C py 97 -2.758886 4 C s
Vector 279 Occ=0.000000D+00 E= 3.453184D+00
MO Center= 9.8D-01, 3.8D-01, 8.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.994173 6 C s 126 5.699000 5 C s
194 4.618370 8 C s 97 -3.524809 4 C s
252 -3.415000 10 C s 281 2.440335 11 C s
156 2.375104 6 C px 128 -2.324081 5 C py
158 2.160783 6 C pz 310 2.089713 12 N s
Vector 280 Occ=0.000000D+00 E= 3.468717D+00
MO Center= 8.2D-01, -5.7D-02, 6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.992198 6 C s 339 -2.751792 13 O s
97 2.695985 4 C s 101 -2.319674 4 C s
157 -1.912313 6 C py 343 1.866983 13 O s
212 -1.725360 8 C dyz 131 -1.610904 5 C px
252 -1.616323 10 C s 368 1.612140 14 O s
Vector 281 Occ=0.000000D+00 E= 3.487978D+00
MO Center= 2.9D-01, 1.5D-01, 3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.901205 6 C s 97 2.817799 4 C s
252 -2.394926 10 C s 39 -2.002770 2 N s
68 1.994518 3 O s 126 -1.801559 5 C s
122 1.673649 5 C s 194 -1.637970 8 C s
281 1.546769 11 C s 266 -1.427690 10 C dxx
Vector 282 Occ=0.000000D+00 E= 3.517286D+00
MO Center= 5.0D-01, 9.4D-02, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.899699 11 C s 310 -3.323444 12 N s
159 3.155136 6 C s 101 -3.113813 4 C s
194 -3.072774 8 C s 254 -2.704339 10 C py
339 2.592680 13 O s 209 -2.409627 8 C dxy
223 -2.205174 9 O s 190 1.940965 8 C s
Vector 283 Occ=0.000000D+00 E= 3.525300D+00
MO Center= 6.3D-01, 5.0D-01, 5.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -5.171281 10 C s 159 4.962686 6 C s
101 -3.988408 4 C s 97 2.888121 4 C s
39 -2.772555 2 N s 195 -2.080565 8 C px
170 -1.891215 6 C dxy 314 1.889624 12 N s
194 -1.756167 8 C s 283 -1.709214 11 C py
Vector 284 Occ=0.000000D+00 E= 3.545882D+00
MO Center= 7.6D-02, 9.9D-01, 2.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.103521 5 C s 252 -3.689087 10 C s
100 -3.474472 4 C pz 281 3.448219 11 C s
98 -2.998470 4 C px 97 -2.739549 4 C s
389 -2.069395 15 H s 129 -2.005326 5 C pz
282 1.950534 11 C px 283 -1.790267 11 C py
Vector 285 Occ=0.000000D+00 E= 3.559658D+00
MO Center= 7.2D-01, 1.3D-01, 5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.139842 11 C s 97 -4.182495 4 C s
194 3.593807 8 C s 195 -3.192108 8 C px
252 -3.189479 10 C s 253 -3.096601 10 C px
256 -2.787570 10 C s 283 2.476477 11 C py
198 2.340467 8 C s 254 -2.346666 10 C py
Vector 286 Occ=0.000000D+00 E= 3.576418D+00
MO Center= 3.4D-01, 3.0D-01, 3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.633679 4 C s 126 -6.038967 5 C s
281 -4.525162 11 C s 155 4.390082 6 C s
128 3.547474 5 C py 194 -3.505061 8 C s
159 2.893805 6 C s 156 -2.593285 6 C px
99 -2.383448 4 C py 257 -2.364709 10 C px
Vector 287 Occ=0.000000D+00 E= 3.603270D+00
MO Center= 2.1D-01, 1.1D-01, 1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.045168 11 C s 97 -5.191265 4 C s
194 4.702794 8 C s 252 -3.193743 10 C s
99 3.049992 4 C py 283 2.816634 11 C py
155 -2.647026 6 C s 198 -2.363189 8 C s
159 -2.058899 6 C s 257 2.048652 10 C px
Vector 288 Occ=0.000000D+00 E= 3.633540D+00
MO Center= -5.2D-02, 5.5D-01, -1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.018578 8 C s 252 -3.687820 10 C s
155 -2.892594 6 C s 314 2.715452 12 N s
253 -2.137745 10 C px 343 -1.576540 13 O s
159 1.565220 6 C s 256 -1.460869 10 C s
99 1.424258 4 C py 128 -1.393168 5 C py
Vector 289 Occ=0.000000D+00 E= 3.642420D+00
MO Center= 5.0D-01, 7.9D-01, 6.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.879455 6 C s 161 -2.711958 6 C py
198 -2.454667 8 C s 281 2.352577 11 C s
159 2.255595 6 C s 130 2.100263 5 C s
126 -2.058468 5 C s 128 2.033655 5 C py
158 -1.809134 6 C pz 200 -1.784546 8 C py
Vector 290 Occ=0.000000D+00 E= 3.663417D+00
MO Center= 2.0D-01, 2.0D-02, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.937082 4 C s 281 -4.744602 11 C s
198 -3.077094 8 C s 99 -2.849155 4 C py
159 -2.326453 6 C s 196 2.255719 8 C py
130 2.211563 5 C s 194 2.045448 8 C s
157 2.026939 6 C py 283 -1.894929 11 C py
Vector 291 Occ=0.000000D+00 E= 3.678049D+00
MO Center= 1.1D-01, 2.6D-01, 2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.444734 10 C s 194 -5.907739 8 C s
281 -5.773921 11 C s 97 4.568375 4 C s
126 -3.327162 5 C s 155 3.201313 6 C s
254 2.436014 10 C py 172 -2.329129 6 C dyy
122 2.232967 5 C s 389 -2.153788 15 H s
Vector 292 Occ=0.000000D+00 E= 3.695451D+00
MO Center= 2.6D-01, 4.4D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.921014 11 C s 176 -2.718304 7 H s
254 -2.684437 10 C py 253 2.242680 10 C px
314 -2.250135 12 N s 151 2.223812 6 C s
310 -2.176461 12 N s 122 -2.136623 5 C s
389 2.037832 15 H s 169 1.930456 6 C dxx
Vector 293 Occ=0.000000D+00 E= 3.730813D+00
MO Center= 4.2D-01, 3.1D-01, 3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.892890 4 C s 281 -4.595204 11 C s
252 4.079270 10 C s 159 -3.517321 6 C s
283 -3.470603 11 C py 126 -3.309386 5 C s
256 2.892529 10 C s 155 2.806787 6 C s
267 2.642934 10 C dxy 99 -2.579596 4 C py
Vector 294 Occ=0.000000D+00 E= 3.794553D+00
MO Center= -1.2D-01, 4.8D-01, 5.0D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 4.010023 15 H s 256 3.874487 10 C s
159 -3.658682 6 C s 143 -3.355537 5 C dyy
161 3.207299 6 C py 200 3.166412 8 C py
257 3.129122 10 C px 115 -2.479374 4 C dyz
283 -2.474157 11 C py 194 -2.193584 8 C s
Vector 295 Occ=0.000000D+00 E= 3.807694D+00
MO Center= 4.6D-01, 5.3D-02, 4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.628083 4 C s 194 -4.362792 8 C s
283 -4.054349 11 C py 99 -3.384855 4 C py
155 3.196516 6 C s 267 2.822750 10 C dxy
156 -2.454230 6 C px 253 2.405830 10 C px
211 2.284989 8 C dyy 281 -2.267359 11 C s
Vector 296 Occ=0.000000D+00 E= 3.819382D+00
MO Center= -7.5D-02, 5.1D-01, 2.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.531322 11 C s 155 3.073227 6 C s
176 3.023160 7 H s 198 2.944964 8 C s
151 -2.881807 6 C s 252 -2.745113 10 C s
126 -2.587088 5 C s 99 2.313809 4 C py
97 -2.265039 4 C s 130 -2.252117 5 C s
Vector 297 Occ=0.000000D+00 E= 3.860176D+00
MO Center= 2.3D-01, 6.5D-01, 2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.137337 6 C s 114 -2.605374 4 C dyy
283 2.572638 11 C py 159 -2.509019 6 C s
101 2.399674 4 C s 277 2.090609 11 C s
95 2.063661 4 C py 209 2.072976 8 C dxy
298 2.055378 11 C dyy 72 1.900712 3 O s
Vector 298 Occ=0.000000D+00 E= 3.913266D+00
MO Center= -9.1D-02, 5.1D-01, -6.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.607479 10 C s 281 -8.279821 11 C s
97 6.953934 4 C s 194 -6.634592 8 C s
126 -5.963692 5 C s 155 5.848174 6 C s
159 4.092338 6 C s 254 3.480970 10 C py
101 -3.164146 4 C s 128 2.780902 5 C py
Vector 299 Occ=0.000000D+00 E= 3.923393D+00
MO Center= 3.1D-01, -3.1D-01, 5.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.368147 10 C s 281 -4.405024 11 C s
126 -4.139095 5 C s 194 -3.606903 8 C s
97 3.526037 4 C s 254 2.440162 10 C py
314 2.147776 12 N s 389 -2.026923 15 H s
143 1.970200 5 C dyy 198 1.943840 8 C s
Vector 300 Occ=0.000000D+00 E= 3.952762D+00
MO Center= 1.0D+00, 1.5D+00, 1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.345581 8 C s 130 -2.766309 5 C s
101 2.163759 4 C s 126 2.046944 5 C s
159 -1.703584 6 C s 100 -1.579683 4 C pz
43 -1.522931 2 N s 257 -1.170040 10 C px
283 -1.127102 11 C py 98 -1.090187 4 C px
Vector 301 Occ=0.000000D+00 E= 3.965986D+00
MO Center= 7.3D-01, 4.9D-01, 7.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 -4.753377 6 C dxy 155 4.689177 6 C s
176 4.709616 7 H s 281 -4.051360 11 C s
171 -3.599840 6 C dxz 254 2.644352 10 C py
126 -2.495898 5 C s 161 -2.383811 6 C py
209 -2.390627 8 C dxy 173 -2.246014 6 C dyz
Vector 302 Occ=0.000000D+00 E= 3.982049D+00
MO Center= 2.3D-01, 7.2D-01, 3.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.799833 5 C s 97 -6.877325 4 C s
155 -6.005032 6 C s 281 5.789204 11 C s
122 -5.096924 5 C s 143 -4.681358 5 C dyy
389 4.566236 15 H s 151 3.548029 6 C s
176 -3.541343 7 H s 252 -3.216110 10 C s
Vector 303 Occ=0.000000D+00 E= 4.005930D+00
MO Center= 9.0D-01, 1.8D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.646866 6 C s 155 3.528945 6 C s
126 -2.970306 5 C s 194 -2.777326 8 C s
281 -2.308366 11 C s 101 -2.117970 4 C s
252 2.053757 10 C s 97 1.871347 4 C s
170 1.702520 6 C dxy 209 1.678090 8 C dxy
Vector 304 Occ=0.000000D+00 E= 4.077037D+00
MO Center= 4.7D-01, 1.7D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.115848 4 C s 298 -3.997133 11 C dyy
97 -3.837503 4 C s 277 -3.463313 11 C s
151 3.107270 6 C s 281 3.091985 11 C s
114 2.807702 4 C dyy 172 2.630726 6 C dyy
198 2.600571 8 C s 176 -2.554960 7 H s
Vector 305 Occ=0.000000D+00 E= 4.128664D+00
MO Center= 8.4D-01, 4.1D-01, 7.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.981461 15 H s 252 -2.766962 10 C s
143 -2.611102 5 C dyy 209 2.427423 8 C dxy
171 2.383478 6 C dxz 170 2.228963 6 C dxy
176 -2.235024 7 H s 159 2.132931 6 C s
97 2.005621 4 C s 223 -1.863524 9 O s
Vector 306 Occ=0.000000D+00 E= 4.154184D+00
MO Center= 6.6D-01, 1.1D+00, 7.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.532503 4 C s 126 -3.450874 5 C s
256 3.220348 10 C s 252 -2.705121 10 C s
194 2.414409 8 C s 200 2.308086 8 C py
257 2.289726 10 C px 161 2.248801 6 C py
281 -2.072568 11 C s 93 -1.866572 4 C s
Vector 307 Occ=0.000000D+00 E= 4.216730D+00
MO Center= 1.0D+00, 1.6D+00, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.720488 6 C s 159 -5.808443 6 C s
126 -4.586940 5 C s 127 -4.571855 5 C px
157 4.533990 6 C py 198 -4.057814 8 C s
156 -3.698922 6 C px 99 -3.592437 4 C py
101 3.553615 4 C s 129 -3.269226 5 C pz
Vector 308 Occ=0.000000D+00 E= 4.253275D+00
MO Center= 1.0D+00, 5.7D-01, 9.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.286143 7 H s 159 3.854718 6 C s
171 -3.342874 6 C dxz 252 2.919813 10 C s
101 -2.849063 4 C s 155 -2.730254 6 C s
389 -2.687544 15 H s 281 -2.455306 11 C s
194 2.415450 8 C s 143 2.333894 5 C dyy
Vector 309 Occ=0.000000D+00 E= 4.308725D+00
MO Center= 1.3D-01, 5.5D-01, 2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 4.062904 11 C dyy 115 -3.393633 4 C dyz
209 3.015217 8 C dxy 170 2.866929 6 C dxy
281 2.875731 11 C s 151 -2.693290 6 C s
172 -2.640868 6 C dyy 277 2.614060 11 C s
198 2.597110 8 C s 266 -2.569870 10 C dxx
Vector 310 Occ=0.000000D+00 E= 4.400808D+00
MO Center= -5.5D-01, -9.7D-01, -8.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.252382 11 C py 99 2.826761 4 C py
198 -2.462248 8 C s 97 -2.172323 4 C s
253 -1.829116 10 C px 281 1.712222 11 C s
101 -1.633148 4 C s 343 1.570531 13 O s
130 1.504037 5 C s 317 -1.481716 12 N pz
Vector 311 Occ=0.000000D+00 E= 4.437138D+00
MO Center= -7.8D-01, 6.9D-01, -8.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.755054 6 C s 101 -6.705681 4 C s
103 -3.426996 4 C py 131 -3.225879 5 C px
72 -2.713644 3 O s 104 -2.655165 4 C pz
45 2.486249 2 N py 133 -2.236220 5 C pz
130 -2.084375 5 C s 160 -1.990899 6 C px
Vector 312 Occ=0.000000D+00 E= 4.524142D+00
MO Center= -2.6D-02, 4.9D-01, 9.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.648629 11 C s 126 3.419253 5 C s
97 2.502792 4 C s 277 1.593079 11 C s
93 -1.283347 4 C s 223 1.216801 9 O s
249 1.157169 10 C px 132 1.147680 5 C py
176 -1.106539 7 H s 122 -1.011880 5 C s
Vector 313 Occ=0.000000D+00 E= 4.609089D+00
MO Center= -2.0D-01, -9.4D-01, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.877636 4 C s 198 2.656715 8 C s
389 -2.600135 15 H s 143 2.220903 5 C dyy
97 1.952716 4 C s 159 -1.959843 6 C s
176 1.956758 7 H s 103 1.810977 4 C py
252 -1.772580 10 C s 133 1.616040 5 C pz
Vector 314 Occ=0.000000D+00 E= 4.691380D+00
MO Center= -6.4D-01, 1.5D+00, -8.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.291315 2 N s 126 -2.017989 5 C s
252 1.866232 10 C s 101 1.811827 4 C s
122 1.665994 5 C s 114 -1.630195 4 C dyy
248 -1.606063 10 C s 93 -1.545596 4 C s
159 -1.386467 6 C s 298 1.371171 11 C dyy
Vector 315 Occ=0.000000D+00 E= 4.748868D+00
MO Center= 1.2D-01, -2.9D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.596964 15 H s 176 -3.134715 7 H s
143 -2.914282 5 C dyy 97 -2.525677 4 C s
171 2.304802 6 C dxz 310 -2.082296 12 N s
93 1.999586 4 C s 144 -1.675494 5 C dyz
159 -1.677494 6 C s 101 1.645964 4 C s
Vector 316 Occ=0.000000D+00 E= 4.804901D+00
MO Center= -5.0D-01, 1.3D+00, -6.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.119668 5 C s 159 2.122181 6 C s
256 -1.558345 10 C s 298 -1.214832 11 C dyy
257 -1.073832 10 C px 48 1.059366 2 N dxy
283 -1.011770 11 C py 54 -1.004574 2 N dxy
132 0.962041 5 C py 99 -0.957150 4 C py
Vector 317 Occ=0.000000D+00 E= 4.828647D+00
MO Center= 8.8D-01, 5.8D-01, 1.0D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.291682 6 C s 194 1.657802 8 C s
389 1.438682 15 H s 177 -1.340849 7 H s
160 1.294803 6 C px 130 1.270044 5 C s
126 1.236790 5 C s 200 -1.196405 8 C py
176 -1.189489 7 H s 201 -1.182537 8 C pz
Vector 318 Occ=0.000000D+00 E= 4.853611D+00
MO Center= -2.5D-01, -5.7D-01, 1.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.572753 10 C s 256 2.383565 10 C s
281 -2.120808 11 C s 200 1.691546 8 C py
257 1.637094 10 C px 159 -1.554055 6 C s
283 1.351139 11 C py 310 -1.325613 12 N s
161 1.219956 6 C py 143 -1.126918 5 C dyy
Vector 319 Occ=0.000000D+00 E= 4.863962D+00
MO Center= -7.5D-01, 1.1D+00, -9.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.938955 10 C s 281 -2.390292 11 C s
126 -2.073056 5 C s 310 -1.510254 12 N s
155 1.493002 6 C s 39 1.262208 2 N s
97 1.129787 4 C s 389 -1.097261 15 H s
128 1.053665 5 C py 122 0.999888 5 C s
Vector 320 Occ=0.000000D+00 E= 4.897632D+00
MO Center= -4.2D-01, -1.6D+00, 1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.027936 11 C s 97 -3.285439 4 C s
252 -2.980592 10 C s 155 -2.529390 6 C s
126 1.725070 5 C s 254 -1.540808 10 C py
223 1.410133 9 O s 198 1.265751 8 C s
196 1.211770 8 C py 209 1.178889 8 C dxy
Vector 321 Occ=0.000000D+00 E= 4.994839D+00
MO Center= -4.6D-01, 5.9D-01, -4.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.277483 3 O s 310 2.282827 12 N s
45 -1.723877 2 N py 14 -1.638307 1 O s
95 1.358575 4 C py 298 1.350388 11 C dyy
281 -1.342054 11 C s 277 1.112458 11 C s
268 -1.098176 10 C dxz 97 1.079027 4 C s
Vector 322 Occ=0.000000D+00 E= 5.000937D+00
MO Center= -2.0D-01, -1.7D+00, 4.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.021851 13 O s 372 -2.165513 14 O s
317 -1.965258 12 N pz 315 -1.905275 12 N px
314 -1.446637 12 N s 256 1.421513 10 C s
310 -1.394408 12 N s 259 1.331227 10 C pz
97 1.274027 4 C s 328 -1.194603 12 N dyz
Vector 323 Occ=0.000000D+00 E= 5.021684D+00
MO Center= -5.4D-01, 1.4D+00, -8.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.399896 8 C s 343 -1.549977 13 O s
130 -1.520360 5 C s 14 -1.510561 1 O s
97 -1.399753 4 C s 317 1.154815 12 N pz
372 1.091007 14 O s 257 -0.989514 10 C px
159 0.966991 6 C s 315 0.956819 12 N px
Vector 324 Occ=0.000000D+00 E= 5.042969D+00
MO Center= -1.0D+00, 2.1D+00, -1.7D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 1.547699 10 C s 281 -1.210855 11 C s
155 1.177133 6 C s 7 -1.036869 1 O px
198 -0.985320 8 C s 44 0.962055 2 N px
126 -0.951208 5 C s 161 -0.912967 6 C py
65 -0.893704 3 O px 131 0.871265 5 C px
Vector 325 Occ=0.000000D+00 E= 5.045377D+00
MO Center= -4.6D-01, -8.6D-01, -8.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -5.094124 10 C s 198 4.733627 8 C s
257 -4.072418 10 C px 259 -3.514950 10 C pz
372 2.926379 14 O s 159 2.848967 6 C s
315 2.852432 12 N px 72 2.646251 3 O s
45 -2.566651 2 N py 14 -2.488865 1 O s
Vector 326 Occ=0.000000D+00 E= 5.056115D+00
MO Center= -6.7D-01, -6.2D-01, -3.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.194632 6 C s 198 -2.067050 8 C s
200 -1.979146 8 C py 281 -1.648810 11 C s
314 1.636690 12 N s 130 1.431318 5 C s
258 1.246729 10 C py 160 1.230734 6 C px
43 -1.188362 2 N s 14 1.175706 1 O s
Vector 327 Occ=0.000000D+00 E= 5.058333D+00
MO Center= -6.4D-01, -1.9D+00, -2.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.575155 6 C s 256 -2.294646 10 C s
257 -2.028290 10 C px 97 1.655479 4 C s
14 1.579337 1 O s 281 -1.507785 11 C s
200 -1.489351 8 C py 287 1.389626 11 C py
283 -1.358212 11 C py 45 1.340948 2 N py
Vector 328 Occ=0.000000D+00 E= 5.073801D+00
MO Center= -1.6D-01, -6.6D-01, 1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.360390 8 C s 130 -2.260739 5 C s
314 -2.176885 12 N s 43 -2.008973 2 N s
281 -1.935548 11 C s 101 1.720283 4 C s
159 -1.673658 6 C s 97 1.626624 4 C s
194 -1.380006 8 C s 72 1.261900 3 O s
Vector 329 Occ=0.000000D+00 E= 5.088853D+00
MO Center= -4.8D-01, 1.1D+00, -7.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.262233 8 C s 101 3.296327 4 C s
130 -3.246314 5 C s 256 -3.178835 10 C s
257 -2.319487 10 C px 259 -2.118180 10 C pz
43 2.075277 2 N s 57 1.960441 2 N dyz
115 -1.829970 4 C dyz 102 1.737683 4 C px
Vector 330 Occ=0.000000D+00 E= 5.116122D+00
MO Center= 1.3D+00, -8.7D-01, 7.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.564437 6 C s 201 -1.924661 8 C pz
257 -1.705262 10 C px 200 -1.498856 8 C py
256 -1.476438 10 C s 161 -1.431174 6 C py
314 -1.430665 12 N s 198 -1.258507 8 C s
122 -1.167727 5 C s 222 1.172154 9 O pz
Vector 331 Occ=0.000000D+00 E= 5.150909D+00
MO Center= 8.5D-01, 1.3D+00, 9.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.519110 5 C dyy 151 -2.116401 6 C s
169 -1.955874 6 C dxx 171 -1.901660 6 C dxz
122 1.782416 5 C s 314 -1.752340 12 N s
256 1.636713 10 C s 152 1.600388 6 C px
259 1.552357 10 C pz 123 1.457369 5 C px
Vector 332 Occ=0.000000D+00 E= 5.197361D+00
MO Center= -2.8D-01, -1.4D+00, 1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.237167 12 N s 314 -5.775212 12 N s
281 -3.882074 11 C s 155 3.457149 6 C s
126 -3.215456 5 C s 39 2.994658 2 N s
43 -2.763360 2 N s 194 -2.764526 8 C s
343 2.458326 13 O s 248 -2.288644 10 C s
Vector 333 Occ=0.000000D+00 E= 5.237424D+00
MO Center= -4.9D-01, 1.3D+00, -7.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.425025 2 N s 43 -3.370031 2 N s
281 -3.373135 11 C s 93 -3.280083 4 C s
126 -3.241107 5 C s 114 -2.710173 4 C dyy
252 2.507690 10 C s 100 2.326474 4 C pz
159 2.308751 6 C s 279 2.172042 11 C py
Vector 334 Occ=0.000000D+00 E= 5.356680D+00
MO Center= 5.2D-01, -1.5D+00, 5.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 3.623454 10 C s 200 3.149117 8 C py
159 -2.846148 6 C s 161 2.776303 6 C py
257 2.777456 10 C px 155 2.496704 6 C s
201 1.875008 8 C pz 196 -1.731000 8 C py
126 -1.721115 5 C s 157 -1.690539 6 C py
Vector 335 Occ=0.000000D+00 E= 5.430911D+00
MO Center= -2.7D-01, -1.8D+00, 3.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 2.406122 12 N dxz 198 1.803057 8 C s
312 -1.605293 12 N py 155 -1.507131 6 C s
57 -1.370752 2 N dyz 327 -1.357510 12 N dyy
101 1.265267 4 C s 268 -1.258367 10 C dxz
254 -1.172163 10 C py 194 1.126588 8 C s
Vector 336 Occ=0.000000D+00 E= 5.464635D+00
MO Center= -1.3D-01, 2.5D-01, -3.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.548358 2 N dyz 155 -2.233623 6 C s
126 2.159778 5 C s 196 1.944799 8 C py
267 1.953699 10 C dxy 328 1.629822 12 N dyz
277 1.614704 11 C s 100 -1.532061 4 C pz
270 1.484708 10 C dyz 115 -1.401534 4 C dyz
Vector 337 Occ=0.000000D+00 E= 5.471407D+00
MO Center= -1.7D-01, 1.3D-01, -2.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.821272 11 C py 97 -2.287918 4 C s
253 -2.292720 10 C px 57 2.258147 2 N dyz
281 1.948263 11 C s 99 1.930589 4 C py
161 1.832854 6 C py 267 -1.815318 10 C dxy
114 -1.761578 4 C dyy 279 1.652564 11 C py
Vector 338 Occ=0.000000D+00 E= 5.477897D+00
MO Center= -8.7D-01, 1.4D+00, -1.3D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.646786 4 C dyz 56 -1.939842 2 N dyy
58 1.833290 2 N dzz 281 -1.721358 11 C s
113 1.337613 4 C dxz 99 -1.228104 4 C py
42 1.212173 2 N pz 55 1.213729 2 N dxz
122 -1.175604 5 C s 8 -1.169661 1 O py
Vector 339 Occ=0.000000D+00 E= 6.340899D+00
MO Center= -5.8D-01, -1.7D+00, 7.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 2.306445 10 C s 310 2.212690 12 N s
198 -2.021483 8 C s 314 -1.896751 12 N s
306 -1.804552 12 N s 326 -1.480161 12 N dxz
329 -1.376568 12 N dzz 324 -1.348940 12 N dxx
257 1.330747 10 C px 259 1.191112 10 C pz
Vector 340 Occ=0.000000D+00 E= 6.348287D+00
MO Center= 8.7D-01, -2.6D-01, 2.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 2.295355 8 C s 176 2.091545 7 H s
209 -2.006892 8 C dxy 171 -1.827147 6 C dxz
208 1.770878 8 C dxx 39 -1.584882 2 N s
191 1.511453 8 C px 220 1.509069 9 O px
169 -1.425983 6 C dxx 122 1.405305 5 C s
Vector 341 Occ=0.000000D+00 E= 6.381104D+00
MO Center= 3.5D-01, 7.6D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.360309 8 C dxy 171 1.617210 6 C dxz
191 -1.608095 8 C px 176 -1.574955 7 H s
115 -1.481558 4 C dyz 66 1.414726 3 O py
56 1.397475 2 N dyy 298 1.366398 11 C dyy
314 1.350548 12 N s 39 -1.309078 2 N s
Vector 342 Occ=0.000000D+00 E= 6.437734D+00
MO Center= -1.1D+00, 2.2D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.959910 2 N py 99 -1.643974 4 C py
14 1.624453 1 O s 38 1.513456 2 N pz
41 1.512299 2 N py 9 1.363951 1 O pz
72 -1.337329 3 O s 68 -1.293682 3 O s
10 1.285521 1 O s 66 1.271044 3 O py
Vector 343 Occ=0.000000D+00 E= 6.440326D+00
MO Center= -3.8D-01, -2.7D+00, 6.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 2.037067 12 N pz 343 -1.775536 13 O s
307 1.669373 12 N px 313 1.488099 12 N pz
328 -1.471636 12 N dyz 372 1.442996 14 O s
338 1.392115 13 O pz 368 1.314826 14 O s
325 -1.286812 12 N dxy 339 -1.242619 13 O s
Vector 344 Occ=0.000000D+00 E= 6.727049D+00
MO Center= -1.1D+00, 2.3D+00, -1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.437626 11 C s 19 -1.281936 1 O dxy
78 -0.840480 3 O dxz 159 0.802862 6 C s
252 -0.694289 10 C s 126 -0.684803 5 C s
99 0.660086 4 C py 25 0.622424 1 O dxy
101 -0.573842 4 C s 22 0.548170 1 O dyz
Vector 345 Occ=0.000000D+00 E= 6.740659D+00
MO Center= -3.7D-01, -2.8D+00, 7.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.133953 4 C s 155 1.075960 6 C s
283 -1.064126 11 C py 194 -1.041223 8 C s
256 0.815376 10 C s 351 -0.790207 13 O dyz
347 0.700182 13 O dxx 252 -0.688221 10 C s
377 -0.684035 14 O dxy 198 -0.678925 8 C s
Vector 346 Occ=0.000000D+00 E= 6.755471D+00
MO Center= -9.9D-01, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.986597 3 O dxz 19 0.902431 1 O dxy
39 -0.741208 2 N s 198 0.712927 8 C s
281 0.686526 11 C s 99 0.664579 4 C py
130 -0.628527 5 C s 20 -0.622307 1 O dxz
84 0.512647 3 O dxz 101 -0.506138 4 C s
Vector 347 Occ=0.000000D+00 E= 6.778794D+00
MO Center= -4.3D-01, -2.6D+00, 4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.931689 4 C s 281 -1.463262 11 C s
283 -1.315346 11 C py 103 1.057548 4 C py
101 0.965387 4 C s 99 -0.869814 4 C py
253 0.822861 10 C px 377 -0.791232 14 O dxy
198 0.656707 8 C s 200 -0.634400 8 C py
Vector 348 Occ=0.000000D+00 E= 6.799763D+00
MO Center= 2.0D+00, -1.3D+00, 9.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.072280 9 O dyz 232 -0.864690 9 O dxy
343 -0.747026 13 O s 236 0.683618 9 O dzz
281 0.654386 11 C s 283 0.648776 11 C py
252 -0.634585 10 C s 99 0.593457 4 C py
241 -0.587865 9 O dyz 97 -0.574406 4 C s
Vector 349 Occ=0.000000D+00 E= 6.819886D+00
MO Center= -9.1D-01, 1.9D+00, -1.4D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.654854 2 N s 101 -1.138044 4 C s
159 1.055696 6 C s 281 -0.973057 11 C s
99 -0.950774 4 C py 78 -0.944422 3 O dxz
314 -0.808409 12 N s 103 -0.775202 4 C py
72 -0.694816 3 O s 132 0.659985 5 C py
Vector 350 Occ=0.000000D+00 E= 6.828959D+00
MO Center= -6.0D-01, -1.6D+00, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.031188 12 N s 194 -1.226492 8 C s
159 1.212672 6 C s 256 -1.188350 10 C s
380 0.988330 14 O dyz 281 -0.918790 11 C s
348 -0.878863 13 O dxy 101 -0.846210 4 C s
343 -0.819186 13 O s 254 0.811305 10 C py
Vector 351 Occ=0.000000D+00 E= 6.836615D+00
MO Center= -7.9D-01, -1.4D+00, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.236173 12 N pz 99 -0.986458 4 C py
343 -0.981463 13 O s 368 0.977887 14 O s
380 -0.961980 14 O dyz 311 0.952610 12 N px
339 -0.945280 13 O s 41 0.914522 2 N py
126 0.884736 5 C s 281 -0.886297 11 C s
Vector 352 Occ=0.000000D+00 E= 6.839862D+00
MO Center= -7.3D-01, 3.5D-01, -8.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.356177 2 N py 256 1.157712 10 C s
68 -1.144147 3 O s 252 1.042779 10 C s
10 0.985759 1 O s 314 -0.875711 12 N s
348 0.878135 13 O dxy 259 0.813149 10 C pz
42 0.793043 2 N pz 368 -0.771213 14 O s
Vector 353 Occ=0.000000D+00 E= 6.861892D+00
MO Center= 2.2D+00, -1.2D+00, 1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.506906 8 C dxy 314 -1.335028 12 N s
212 1.078454 8 C dyz 233 1.069413 9 O dxz
235 1.068708 9 O dyz 170 1.007838 6 C dxy
266 -1.010518 10 C dxx 298 0.970514 11 C dyy
248 -0.951965 10 C s 126 0.910566 5 C s
Vector 354 Occ=0.000000D+00 E= 6.933388D+00
MO Center= -1.0D+00, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.489605 11 C s 77 1.319892 3 O dxy
99 1.074849 4 C py 126 -0.998880 5 C s
83 -0.955509 3 O dxy 283 0.853197 11 C py
20 0.810158 1 O dxz 54 -0.634173 2 N dxy
26 -0.609946 1 O dxz 80 -0.602746 3 O dyz
Vector 355 Occ=0.000000D+00 E= 6.947913D+00
MO Center= -3.5D-01, -2.8D+00, 7.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.364747 11 C py 97 1.333382 4 C s
253 0.871372 10 C px 194 -0.847827 8 C s
348 0.831321 13 O dxy 252 -0.769533 10 C s
352 0.712245 13 O dzz 99 -0.647168 4 C py
380 0.647613 14 O dyz 155 0.637258 6 C s
Vector 356 Occ=0.000000D+00 E= 6.968906D+00
MO Center= -9.9D-01, 1.7D+00, -1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.587712 4 C s 126 -1.475750 5 C s
281 -1.365853 11 C s 77 1.033737 3 O dxy
252 0.836083 10 C s 159 0.753512 6 C s
83 -0.711393 3 O dxy 19 -0.673334 1 O dxy
155 0.675835 6 C s 20 -0.658215 1 O dxz
Vector 357 Occ=0.000000D+00 E= 6.988070D+00
MO Center= -7.3D-01, -2.1D+00, 1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.185803 11 C s 252 -2.729131 10 C s
155 -1.578670 6 C s 254 -1.495864 10 C py
126 1.479109 5 C s 97 -1.240792 4 C s
253 1.173501 10 C px 196 1.125551 8 C py
282 0.846214 11 C px 283 -0.827143 11 C py
Vector 358 Occ=0.000000D+00 E= 7.032455D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -1.093176 9 O dyz 233 1.041387 9 O dxz
241 0.811079 9 O dyz 239 -0.764063 9 O dxz
231 -0.742905 9 O dxx 254 -0.706916 10 C py
253 -0.698582 10 C px 159 0.674200 6 C s
281 0.670328 11 C s 212 0.556659 8 C dyz
Vector 359 Occ=0.000000D+00 E= 7.040013D+00
MO Center= -1.0D+00, 2.4D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.240456 3 O dyz 155 -1.066521 6 C s
41 -1.013674 2 N py 22 -0.865072 1 O dyz
86 -0.863083 3 O dyz 10 -0.792316 1 O s
99 0.767083 4 C py 68 0.760691 3 O s
42 -0.730503 2 N pz 97 -0.660772 4 C s
Vector 360 Occ=0.000000D+00 E= 7.046538D+00
MO Center= -4.8D-01, -2.8D+00, 5.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.315171 11 C s 97 -1.092712 4 C s
349 -0.951799 13 O dxz 252 -0.926686 10 C s
313 0.873154 12 N pz 378 0.786745 14 O dxz
339 -0.744822 13 O s 368 0.730459 14 O s
377 -0.699147 14 O dxy 99 0.688786 4 C py
Vector 361 Occ=0.000000D+00 E= 7.178097D+00
MO Center= -6.0D-01, -2.0D+00, 2.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.564980 12 N s 281 1.489182 11 C s
314 -1.484210 12 N s 312 -1.359848 12 N py
256 1.251968 10 C s 254 -1.051454 10 C py
39 -1.007790 2 N s 99 0.980877 4 C py
377 -0.980482 14 O dxy 383 0.951187 14 O dxy
Vector 362 Occ=0.000000D+00 E= 7.182299D+00
MO Center= -9.8D-01, 1.6D+00, -1.4D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.354021 4 C s 39 2.299174 2 N s
283 1.867375 11 C py 43 1.627882 2 N s
252 1.554162 10 C s 100 1.512359 4 C pz
42 1.276094 2 N pz 41 -1.185971 2 N py
80 -1.050813 3 O dyz 57 1.009303 2 N dyz
Vector 363 Occ=0.000000D+00 E= 7.275591D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.361118 6 C s 155 -2.023096 6 C s
211 -1.752295 8 C dyy 223 1.604683 9 O s
209 1.344706 8 C dxy 151 1.277526 6 C s
256 -1.254875 10 C s 200 -1.182254 8 C py
210 1.152690 8 C dxz 101 -1.140604 4 C s
Vector 364 Occ=0.000000D+00 E= 7.285770D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.965086 9 O s 252 -4.064182 10 C s
155 -2.988055 6 C s 195 -2.960699 8 C px
208 -2.644778 8 C dxx 194 2.357757 8 C s
224 -2.208639 9 O px 126 2.193293 5 C s
196 2.094791 8 C py 225 1.981504 9 O py
Vector 365 Occ=0.000000D+00 E= 7.382463D+00
MO Center= -9.4D-01, 2.3D+00, -1.5D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.543771 3 O s 10 2.833513 1 O s
43 2.477849 2 N s 198 2.274929 8 C s
256 -2.174989 10 C s 70 -1.742137 3 O py
39 -1.625069 2 N s 281 -1.574157 11 C s
101 1.436284 4 C s 35 -1.400276 2 N s
Vector 366 Occ=0.000000D+00 E= 7.385232D+00
MO Center= -5.3D-01, -2.5D+00, 4.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.222286 14 O s 339 3.052460 13 O s
314 2.782587 12 N s 155 2.229744 6 C s
126 -1.922043 5 C s 312 1.872701 12 N py
198 -1.585955 8 C s 194 -1.536650 8 C s
310 -1.447529 12 N s 306 -1.362242 12 N s
Vector 367 Occ=0.000000D+00 E= 7.431129D+00
MO Center= -5.8D-01, -2.1D+00, 2.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.916803 13 O s 368 -3.875575 14 O s
313 -2.655490 12 N pz 311 -2.417168 12 N px
68 1.706242 3 O s 10 -1.302878 1 O s
41 -1.226049 2 N py 252 1.190008 10 C s
342 -1.179415 13 O pz 369 -1.156415 14 O px
Vector 368 Occ=0.000000D+00 E= 7.450338D+00
MO Center= -1.0D+00, 1.6D+00, -1.5D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.067062 1 O s 68 -4.032343 3 O s
99 -3.461139 4 C py 41 3.429879 2 N py
281 -3.132572 11 C s 97 2.658573 4 C s
42 2.595752 2 N pz 283 -2.435554 11 C py
13 1.772780 1 O pz 155 1.752741 6 C s
Vector 369 Occ=0.000000D+00 E= 8.567266D+00
MO Center= -3.9D-01, 1.2D-01, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.407409 11 C s 281 3.437783 11 C s
93 3.336057 4 C s 97 3.351636 4 C s
248 2.854201 10 C s 43 -2.436509 2 N s
252 2.430440 10 C s 289 -2.308530 11 C dxx
294 -2.311260 11 C dzz 292 -2.234199 11 C dyy
Vector 370 Occ=0.000000D+00 E= 8.647974D+00
MO Center= 7.5D-01, 1.2D+00, 9.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.844485 5 C s 151 4.444267 6 C s
155 4.057693 6 C s 126 3.534557 5 C s
159 -2.465896 6 C s 101 2.446067 4 C s
137 -2.151041 5 C dyy 139 -2.144979 5 C dzz
168 -2.148729 6 C dzz 134 -2.133643 5 C dxx
Vector 371 Occ=0.000000D+00 E= 8.798497D+00
MO Center= -4.0D-02, 1.5D-01, 1.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.729886 4 C s 252 -5.713045 10 C s
248 -4.271006 10 C s 93 4.120504 4 C s
314 3.155396 12 N s 43 -2.420609 2 N s
260 2.186756 10 C dxx 265 2.188562 10 C dzz
263 2.176593 10 C dyy 105 -2.142514 4 C dxx
Vector 372 Occ=0.000000D+00 E= 8.850363D+00
MO Center= 1.4D+00, -3.2D-01, 8.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.598478 8 C s 190 5.731158 8 C s
198 -3.186278 8 C s 202 -2.951748 8 C dxx
205 -2.931662 8 C dyy 207 -2.920652 8 C dzz
159 -2.663590 6 C s 208 -2.644821 8 C dxx
211 -2.534491 8 C dyy 213 -2.536537 8 C dzz
Vector 373 Occ=0.000000D+00 E= 8.948754D+00
MO Center= 7.8D-01, 8.9D-01, 8.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.179563 6 C s 126 -6.438092 5 C s
159 -4.742789 6 C s 194 -3.632238 8 C s
151 3.549710 6 C s 122 -3.297186 5 C s
256 2.436733 10 C s 281 2.322517 11 C s
101 2.216044 4 C s 169 -2.182328 6 C dxx
Vector 374 Occ=0.000000D+00 E= 9.015617D+00
MO Center= -2.2D-01, 2.3D-01, -7.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.407697 11 C s 97 -8.322510 4 C s
252 -6.954308 10 C s 126 4.331262 5 C s
277 3.468597 11 C s 155 -3.320755 6 C s
43 2.921859 2 N s 93 -2.836869 4 C s
248 -2.779685 10 C s 194 2.745723 8 C s
Vector 375 Occ=0.000000D+00 E= 1.270625D+01
MO Center= -7.5D-01, 9.0D-01, -8.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.071850 2 N s 35 5.853470 2 N s
306 -3.608719 12 N s 310 -3.621143 12 N s
47 -2.768680 2 N dxx 50 -2.747873 2 N dyy
52 -2.758703 2 N dzz 198 2.290323 8 C s
53 -2.255437 2 N dxx 56 -2.252733 2 N dyy
Vector 376 Occ=0.000000D+00 E= 1.271724D+01
MO Center= -5.0D-01, -1.1D+00, -3.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.225021 12 N s 306 5.802828 12 N s
39 4.115860 2 N s 35 3.515291 2 N s
318 -2.754786 12 N dxx 321 -2.765828 12 N dyy
323 -2.756007 12 N dzz 256 2.501474 10 C s
324 -2.292159 12 N dxx 327 -2.289028 12 N dyy
Vector 377 Occ=0.000000D+00 E= 1.779217D+01
MO Center= 1.6D-01, -1.1D+00, 9.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.716025 12 N s 223 -4.407091 9 O s
219 -4.177007 9 O s 364 3.951165 14 O s
43 -3.779495 2 N s 368 3.524576 14 O s
335 3.247143 13 O s 339 3.261513 13 O s
6 -2.847996 1 O s 343 -2.771044 13 O s
Vector 378 Occ=0.000000D+00 E= 1.781288D+01
MO Center= 5.9D-01, -1.8D+00, 6.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.078012 12 N s 223 5.124056 9 O s
219 4.785891 9 O s 364 3.929414 14 O s
335 3.791039 13 O s 368 3.769268 14 O s
339 3.471785 13 O s 43 3.215517 2 N s
372 -3.193532 14 O s 343 -3.018692 13 O s
Vector 379 Occ=0.000000D+00 E= 1.783680D+01
MO Center= -1.2D-01, 1.2D+00, -9.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.133593 2 N s 101 -5.158684 4 C s
6 4.798533 1 O s 10 4.646960 1 O s
159 4.392367 6 C s 223 -4.342063 9 O s
64 4.044988 3 O s 219 -3.997628 9 O s
68 3.891008 3 O s 72 -3.842786 3 O s
Vector 380 Occ=0.000000D+00 E= 1.801300D+01
MO Center= -8.3D-01, 7.5D-01, -9.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.365014 3 O s 14 -5.238312 1 O s
68 -5.220080 3 O s 64 -4.581535 3 O s
10 4.478771 1 O s 343 4.252704 13 O s
6 3.936206 1 O s 159 -3.878011 6 C s
372 -3.826252 14 O s 45 -3.736109 2 N py
Vector 381 Occ=0.000000D+00 E= 1.803527D+01
MO Center= -6.4D-01, -1.0D+00, -1.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.713742 13 O s 372 -5.880543 14 O s
339 -5.267982 13 O s 72 -4.945415 3 O s
368 4.641796 14 O s 335 -4.487948 13 O s
14 4.345203 1 O s 364 4.009852 14 O s
68 3.923655 3 O s 198 -3.862782 8 C s
Vector 382 Occ=0.000000D+00 E= 3.489971D+01
MO Center= 7.1D-01, 6.6D-01, 7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.439967 4 C s 159 -4.458263 6 C s
155 4.292973 6 C s 151 3.671271 6 C s
314 -3.509559 12 N s 126 3.400861 5 C s
194 3.314714 8 C s 122 3.151632 5 C s
147 -2.707675 6 C s 43 -2.627141 2 N s
Vector 383 Occ=0.000000D+00 E= 3.563159D+01
MO Center= 2.7D-01, -3.4D-01, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.012853 8 C s 281 -5.012146 11 C s
277 -4.940269 11 C s 252 -3.424827 10 C s
273 3.168390 11 C s 190 2.947141 8 C s
198 -2.754616 8 C s 186 -2.684132 8 C s
211 -2.254238 8 C dyy 208 -2.080247 8 C dxx
Vector 384 Occ=0.000000D+00 E= 3.572982D+01
MO Center= 5.5D-01, 6.2D-01, 5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.981536 8 C s 126 -5.294989 5 C s
198 -4.691406 8 C s 122 -3.904816 5 C s
281 3.271226 11 C s 190 3.055653 8 C s
118 2.971931 5 C s 130 2.942183 5 C s
252 -2.824264 10 C s 159 -2.792837 6 C s
Vector 385 Occ=0.000000D+00 E= 3.586272D+01
MO Center= 8.5D-01, 4.3D-01, 8.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.982707 6 C s 159 -5.411555 6 C s
126 -5.035378 5 C s 252 -4.678896 10 C s
151 3.686581 6 C s 194 -3.437565 8 C s
147 -3.343439 6 C s 248 -3.160902 10 C s
101 2.761491 4 C s 169 -2.668236 6 C dxx
Vector 386 Occ=0.000000D+00 E= 3.613271D+01
MO Center= -1.8D-01, 5.8D-01, -6.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.439156 4 C s 252 -5.104115 10 C s
93 4.830772 4 C s 89 -3.705484 4 C s
43 -3.206685 2 N s 248 -3.216878 10 C s
111 -2.568196 4 C dxx 116 -2.467498 4 C dzz
114 -2.362535 4 C dyy 244 2.340836 10 C s
Vector 387 Occ=0.000000D+00 E= 3.646341D+01
MO Center= 3.4D-03, 3.0D-01, 1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.277786 11 C s 97 -6.850708 4 C s
252 -6.546493 10 C s 126 4.490697 5 C s
248 -3.413183 10 C s 277 3.381436 11 C s
194 3.323327 8 C s 155 -3.139193 6 C s
122 3.065266 5 C s 93 -2.844132 4 C s
Vector 388 Occ=0.000000D+00 E= 5.107777D+01
MO Center= -6.8D-01, 2.8D-01, -6.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.274307 2 N s 310 -5.231233 12 N s
35 4.236624 2 N s 306 -3.537765 12 N s
31 -3.454702 2 N s 198 2.916629 8 C s
302 2.887386 12 N s 256 -2.635399 10 C s
53 -2.112310 2 N dxx 58 -2.090964 2 N dzz
Vector 389 Occ=0.000000D+00 E= 5.116497D+01
MO Center= -5.8D-01, -5.2D-01, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.491308 12 N s 39 5.690526 2 N s
306 4.178010 12 N s 35 3.462890 2 N s
302 -3.460120 12 N s 31 -2.892593 2 N s
256 2.583831 10 C s 327 -2.204456 12 N dyy
324 -2.125045 12 N dxx 329 -2.074826 12 N dzz
Vector 390 Occ=0.000000D+00 E= 6.750600D+01
MO Center= -3.9D-01, -1.5D+00, -3.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.464226 12 N s 368 4.472455 14 O s
43 -3.882560 2 N s 339 3.547922 13 O s
372 -3.555759 14 O s 364 3.334762 14 O s
343 -3.174099 13 O s 223 -2.973090 9 O s
256 -2.770251 10 C s 360 -2.769517 14 O s
Vector 391 Occ=0.000000D+00 E= 6.753839D+01
MO Center= 1.3D+00, -1.4D+00, 7.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.472545 9 O s 314 5.475072 12 N s
219 4.030415 9 O s 43 3.549854 2 N s
198 3.461740 8 C s 215 -3.455257 9 O s
343 -3.006085 13 O s 339 2.944123 13 O s
368 2.555456 14 O s 155 -2.407631 6 C s
Vector 392 Occ=0.000000D+00 E= 6.771735D+01
MO Center= -3.7D-01, 1.1D+00, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.147842 2 N s 101 -5.630425 4 C s
10 4.937638 1 O s 159 4.725647 6 C s
14 -4.121837 1 O s 72 -3.906198 3 O s
223 -3.879860 9 O s 68 3.759071 3 O s
6 3.453341 1 O s 103 -3.285421 4 C py
Vector 393 Occ=0.000000D+00 E= 6.834787D+01
MO Center= -7.4D-01, 4.3D-01, -6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.969743 3 O s 14 -5.341521 1 O s
68 -5.299083 3 O s 343 5.311897 13 O s
159 -4.737910 6 C s 372 -4.664998 14 O s
10 4.135024 1 O s 339 -4.113936 13 O s
45 -4.027997 2 N py 368 3.557911 14 O s
Vector 394 Occ=0.000000D+00 E= 6.846404D+01
MO Center= -6.3D-01, -6.1D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.317056 13 O s 372 -6.229376 14 O s
72 -6.194876 3 O s 339 -5.320036 13 O s
14 5.275181 1 O s 68 4.547615 3 O s
368 4.446903 14 O s 198 -4.393610 8 C s
317 -4.196247 12 N pz 45 4.092634 2 N py
center of mass
--------------
x = -0.02056462 y = -0.03953149 z = -0.02988077
moments of inertia (a.u.)
------------------
3427.593563331756 285.331049948143 -631.415934821120
285.331049948143 1645.251772647801 825.741894816590
-631.415934821120 825.741894816590 3409.398255125102
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.548182 0.078784 0.078784 0.390613
1 0 1 0 1.225087 0.521964 0.521964 0.181159
1 0 0 1 0.825475 0.392560 0.392560 0.040356
2 2 0 0 -55.859907 -235.329436 -235.329436 414.798964
2 1 1 0 2.734930 69.565673 69.565673 -136.396416
2 1 0 1 -3.048625 -163.271030 -163.271030 323.493434
2 0 2 0 -63.176406 -689.019951 -689.019951 1314.863496
2 0 1 1 8.042371 205.773781 205.773781 -403.505191
2 0 0 2 -56.447064 -240.422962 -240.422962 424.398860
Line search:
step= 1.00 grad=-1.8D-06 hess= 9.1D-07 energy= -714.572681 mode=accept
new step= 1.00 predicted energy= -714.572681
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 7
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.40954506 1.58601263 -2.33745540
2 N 7.0000 -0.90922966 2.11811008 -1.37040172
3 O 8.0000 -0.71141134 3.30636161 -1.21812866
4 C 6.0000 -0.51692248 1.24368098 -0.27635337
5 C 6.0000 0.35906464 1.73758617 0.78353586
6 C 6.0000 1.30720973 0.90932521 1.24576218
7 H 1.0000 2.08834710 1.24968547 1.91197664
8 C 6.0000 1.44495609 -0.50952821 0.79662840
9 O 8.0000 2.37127283 -1.20347993 1.09209103
10 C 6.0000 0.18258638 -1.03904686 0.08967946
11 C 6.0000 -0.56229923 -0.07114075 -0.37151142
12 N 7.0000 -0.34432613 -2.35488808 0.46473454
13 O 8.0000 0.16801125 -2.91231076 1.40636716
14 O 8.0000 -1.25823254 -2.76557091 -0.21695733
15 H 1.0000 0.32491517 2.79026528 1.03526777
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 749.8928568906
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.3906133239 0.1811586417 0.0403556244
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 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 : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37793E-06
Largest S eigenvalue : 5.54541E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.38D-06 1.64D-06 5.55D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Time after variat. SCF: 3389.0
Time prior to 1st pass: 3389.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250246
Stack Space remaining (MW): 62.26 62256748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -714.5726810815 -1.46D+03 5.69D-06 1.07D-06 3420.8
d= 0,ls=0.0,diis 2 -714.5726804358 6.46D-07 4.12D-06 6.08D-06 3452.3
Total DFT energy = -714.572680435763
One electron energy = -2462.063140291150
Coulomb energy = 1086.668977934540
Exchange-Corr. energy = -89.071374969703
Nuclear repulsion energy = 749.892856890551
Numeric. integr. density = 92.000005261752
Total iterative time = 63.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.928413D+01
MO Center= -7.1D-01, 3.3D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552764 3 O s 60 0.464464 3 O s
72 -0.049922 3 O s 68 0.037839 3 O s
43 0.036800 2 N s 101 -0.034702 4 C s
159 0.030940 6 C s
Vector 2 Occ=2.000000D+00 E=-1.928243D+01
MO Center= -1.4D+00, 1.6D+00, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552756 1 O s 2 0.464503 1 O s
14 -0.041623 1 O s 10 0.036442 1 O s
43 0.032279 2 N s
Vector 3 Occ=2.000000D+00 E=-1.927788D+01
MO Center= 1.7D-01, -2.9D+00, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552753 13 O s 331 0.464477 13 O s
343 -0.047792 13 O s 339 0.037387 13 O s
314 0.036122 12 N s
Vector 4 Occ=2.000000D+00 E=-1.927768D+01
MO Center= 2.4D+00, -1.2D+00, 1.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552739 9 O s 215 0.464541 9 O s
223 0.037649 9 O s
Vector 5 Occ=2.000000D+00 E=-1.927556D+01
MO Center= -1.3D+00, -2.8D+00, -2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552756 14 O s 360 0.464513 14 O s
372 -0.041720 14 O s 368 0.035709 14 O s
314 0.026695 12 N s
Vector 6 Occ=2.000000D+00 E=-1.467099D+01
MO Center= -9.1D-01, 2.1D+00, -1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559289 2 N s 31 0.459266 2 N s
39 0.043281 2 N s
Vector 7 Occ=2.000000D+00 E=-1.466718D+01
MO Center= -3.4D-01, -2.4D+00, 4.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.559293 12 N s 302 0.459266 12 N s
310 0.042830 12 N s
Vector 8 Occ=2.000000D+00 E=-1.039450D+01
MO Center= 1.4D+00, -5.1D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565139 8 C s 186 0.455171 8 C s
194 0.054966 8 C s 190 0.025055 8 C s
Vector 9 Occ=2.000000D+00 E=-1.035905D+01
MO Center= -5.2D-01, 1.2D+00, -2.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564814 4 C s 89 0.454444 4 C s
97 0.063138 4 C s 93 0.031152 4 C s
Vector 10 Occ=2.000000D+00 E=-1.035371D+01
MO Center= 1.8D-01, -1.0D+00, 8.8D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.564231 10 C s 244 0.454084 10 C s
252 0.053840 10 C s 272 0.031621 11 C s
248 0.030888 10 C s 273 0.025538 11 C s
Vector 11 Occ=2.000000D+00 E=-1.034335D+01
MO Center= -5.6D-01, -7.3D-02, -3.7D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.563804 11 C s 273 0.453852 11 C s
281 0.053810 11 C s 277 0.035591 11 C s
243 -0.031891 10 C s 159 -0.029143 6 C s
244 -0.025635 10 C s
Vector 12 Occ=2.000000D+00 E=-1.032209D+01
MO Center= 3.6D-01, 1.7D+00, 7.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564815 5 C s 118 0.454725 5 C s
126 0.046223 5 C s 122 0.030952 5 C s
198 0.026025 8 C s
Vector 13 Occ=2.000000D+00 E=-1.030760D+01
MO Center= 1.3D+00, 9.1D-01, 1.2D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564801 6 C s 147 0.454774 6 C s
155 0.048915 6 C s 159 -0.036806 6 C s
101 0.028842 4 C s 151 0.028397 6 C s
Vector 14 Occ=2.000000D+00 E=-1.317090D+00
MO Center= -9.8D-01, 2.3D+00, -1.6D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.400585 2 N s 6 0.262891 1 O s
64 0.263749 3 O s 10 0.145667 1 O s
68 0.145270 3 O s 31 -0.140818 2 N s
39 0.123494 2 N s 30 -0.093412 2 N s
2 -0.090202 1 O s 60 -0.090462 3 O s
Vector 15 Occ=2.000000D+00 E=-1.312490D+00
MO Center= -4.3D-01, -2.6D+00, 5.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.402142 12 N s 335 0.268016 13 O s
364 0.260037 14 O s 339 0.144203 13 O s
368 0.141769 14 O s 302 -0.140955 12 N s
310 0.122826 12 N s 301 -0.093510 12 N s
331 -0.091703 13 O s 360 -0.089079 14 O s
Vector 16 Occ=2.000000D+00 E=-1.156575D+00
MO Center= 2.0D+00, -1.0D+00, 9.8D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.472427 9 O s 223 0.298632 9 O s
190 0.222221 8 C s 215 -0.160761 9 O s
214 -0.104319 9 O s 186 -0.097456 8 C s
220 -0.089399 9 O px 194 0.088138 8 C s
191 0.077613 8 C px 364 -0.069601 14 O s
Vector 17 Occ=2.000000D+00 E=-1.139628D+00
MO Center= -1.0D+00, 2.3D+00, -1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.354079 1 O s 64 -0.355014 3 O s
68 -0.242074 3 O s 10 0.239630 1 O s
37 -0.172707 2 N py 2 -0.120115 1 O s
60 0.120540 3 O s 33 -0.118854 2 N py
38 -0.112389 2 N pz 66 0.086870 3 O py
Vector 18 Occ=2.000000D+00 E=-1.134384D+00
MO Center= -4.0D-01, -2.6D+00, 5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.351759 13 O s 364 -0.350590 14 O s
339 0.230292 13 O s 368 -0.227377 14 O s
309 0.162577 12 N pz 307 0.141302 12 N px
331 -0.118977 13 O s 360 0.118547 14 O s
305 0.112184 12 N pz 303 0.097534 12 N px
Vector 19 Occ=2.000000D+00 E=-9.835015D-01
MO Center= -3.7D-02, 4.7D-01, 4.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.276325 4 C s 277 0.263881 11 C s
248 0.206974 10 C s 122 0.190664 5 C s
151 0.125447 6 C s 89 -0.100002 4 C s
273 -0.096735 11 C s 190 0.090143 8 C s
223 -0.085967 9 O s 219 -0.082414 9 O s
Vector 20 Occ=2.000000D+00 E=-9.001258D-01
MO Center= -1.6D-01, -2.8D-01, 2.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.320070 10 C s 93 -0.208998 4 C s
122 -0.153113 5 C s 308 0.133623 12 N py
364 -0.117711 14 O s 244 -0.114885 10 C s
306 0.114038 12 N s 314 -0.114000 12 N s
335 -0.106805 13 O s 198 0.094724 8 C s
Vector 21 Occ=2.000000D+00 E=-8.630376D-01
MO Center= 4.0D-01, 1.1D+00, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.319301 6 C s 122 0.219248 5 C s
93 -0.166238 4 C s 277 -0.135804 11 C s
35 -0.125924 2 N s 190 0.119948 8 C s
147 -0.117240 6 C s 6 0.115183 1 O s
155 0.111356 6 C s 43 0.105574 2 N s
Vector 22 Occ=2.000000D+00 E=-7.882794D-01
MO Center= -3.0D-01, -3.3D-01, -2.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.256694 11 C s 306 -0.215461 12 N s
250 0.154047 10 C py 335 0.152060 13 O s
35 -0.150323 2 N s 308 -0.142811 12 N py
364 0.137267 14 O s 95 -0.134112 4 C py
339 0.132884 13 O s 314 0.129732 12 N s
Vector 23 Occ=2.000000D+00 E=-7.436576D-01
MO Center= 3.8D-01, 6.8D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.263547 8 C s 122 -0.228635 5 C s
35 0.192994 2 N s 219 -0.147124 9 O s
151 0.136475 6 C s 6 -0.133752 1 O s
223 -0.126231 9 O s 10 -0.114674 1 O s
64 -0.112793 3 O s 126 -0.113091 5 C s
Vector 24 Occ=2.000000D+00 E=-6.738029D-01
MO Center= 2.1D-01, 4.9D-02, 3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.195212 12 N s 248 -0.177935 10 C s
151 0.176308 6 C s 122 -0.172179 5 C s
364 -0.143728 14 O s 256 0.141571 10 C s
368 -0.136773 14 O s 95 -0.134980 4 C py
277 0.130803 11 C s 335 -0.124305 13 O s
Vector 25 Occ=2.000000D+00 E=-6.602414D-01
MO Center= 3.2D-01, 9.2D-02, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.238839 8 C s 277 -0.166565 11 C s
93 0.161974 4 C s 35 -0.154261 2 N s
249 0.146604 10 C px 279 0.135019 11 C py
223 -0.127899 9 O s 219 -0.124603 9 O s
151 -0.122207 6 C s 6 0.119387 1 O s
Vector 26 Occ=2.000000D+00 E=-6.255394D-01
MO Center= -7.1D-01, 1.2D+00, -9.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.217314 3 O s 64 0.201568 3 O s
6 0.191983 1 O s 10 0.188632 1 O s
35 -0.186250 2 N s 38 0.146906 2 N pz
66 0.136447 3 O py 8 -0.131383 1 O py
339 0.127982 13 O s 335 0.126577 13 O s
Vector 27 Occ=2.000000D+00 E=-6.123316D-01
MO Center= -5.3D-01, -1.3D+00, -3.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.202337 14 O s 364 0.196338 14 O s
339 0.148029 13 O s 306 -0.145047 12 N s
367 -0.141825 14 O pz 335 0.139216 13 O s
307 0.130962 12 N px 308 0.131589 12 N py
336 0.128547 13 O px 256 -0.121925 10 C s
Vector 28 Occ=2.000000D+00 E=-6.045997D-01
MO Center= -7.8D-01, 1.5D+00, -1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.274566 2 N px 32 0.173711 2 N px
40 0.168760 2 N px 7 0.150003 1 O px
65 0.149567 3 O px 198 0.139392 8 C s
38 -0.123427 2 N pz 287 0.114370 11 C py
11 0.107608 1 O px 69 0.107980 3 O px
Vector 29 Occ=2.000000D+00 E=-5.991942D-01
MO Center= -3.2D-01, -1.1D+00, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.396151 6 C s 101 -0.267933 4 C s
308 -0.192156 12 N py 252 0.164392 10 C s
256 -0.164678 10 C s 103 -0.145410 4 C py
307 0.136683 12 N px 309 -0.136044 12 N pz
36 -0.127123 2 N px 338 -0.127537 13 O pz
Vector 30 Occ=2.000000D+00 E=-5.838929D-01
MO Center= -2.2D-01, 2.0D-01, -1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.216299 8 C s 309 -0.167262 12 N pz
68 -0.164759 3 O s 10 0.150498 1 O s
37 0.142710 2 N py 64 -0.140067 3 O s
130 -0.137051 5 C s 66 -0.136323 3 O py
6 0.129986 1 O s 339 0.128734 13 O s
Vector 31 Occ=2.000000D+00 E=-5.670883D-01
MO Center= -5.8D-01, -6.7D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.274357 6 C s 339 0.196120 13 O s
101 -0.189238 4 C s 368 -0.186761 14 O s
335 0.167366 13 O s 10 -0.165552 1 O s
364 -0.157170 14 O s 309 -0.149617 12 N pz
68 0.145007 3 O s 66 0.134962 3 O py
Vector 32 Occ=2.000000D+00 E=-5.534534D-01
MO Center= 3.7D-01, -9.7D-02, 3.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.138815 9 O py 124 0.128828 5 C py
307 0.124052 12 N px 159 -0.119170 6 C s
368 0.117246 14 O s 256 0.115329 10 C s
152 0.107977 6 C px 10 -0.107126 1 O s
123 -0.107313 5 C px 219 -0.105581 9 O s
Vector 33 Occ=2.000000D+00 E=-5.492667D-01
MO Center= 8.8D-01, 1.5D-01, 5.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.180315 9 O px 219 0.177059 9 O s
223 0.175050 9 O s 192 0.136778 8 C py
216 0.126413 9 O px 224 0.123307 9 O px
124 -0.120760 5 C py 101 -0.105666 4 C s
190 -0.102084 8 C s 389 -0.101632 15 H s
Vector 34 Occ=2.000000D+00 E=-5.099324D-01
MO Center= 1.4D+00, -1.5D-01, 9.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.189956 8 C px 223 -0.169345 9 O s
221 0.166477 9 O py 222 -0.154115 9 O pz
124 -0.128130 5 C py 187 0.124896 8 C px
219 -0.120885 9 O s 154 -0.119548 6 C pz
217 0.115266 9 O py 226 -0.114398 9 O pz
Vector 35 Occ=2.000000D+00 E=-4.905864D-01
MO Center= 1.5D+00, -3.8D-01, 7.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.205398 8 C pz 220 -0.190923 9 O px
222 0.174564 9 O pz 226 0.147977 9 O pz
152 -0.139336 6 C px 224 -0.136216 9 O px
189 0.131907 8 C pz 216 -0.130215 9 O px
197 0.123122 8 C pz 218 0.114453 9 O pz
Vector 36 Occ=2.000000D+00 E=-4.772395D-01
MO Center= 9.2D-01, 1.1D+00, 9.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.166400 7 H s 192 -0.143970 8 C py
389 -0.133641 15 H s 175 0.126677 7 H s
124 -0.124463 5 C py 154 0.118894 6 C pz
256 -0.117771 10 C s 93 0.113861 4 C s
220 -0.109315 9 O px 388 -0.106819 15 H s
Vector 37 Occ=2.000000D+00 E=-4.290353D-01
MO Center= 3.1D-01, 2.6D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.330959 8 C s 130 -0.218130 5 C s
101 0.189642 4 C s 222 0.185551 9 O pz
159 -0.167480 6 C s 94 0.166642 4 C px
226 0.155964 9 O pz 98 0.154267 4 C px
280 -0.139432 11 C pz 102 0.138252 4 C px
Vector 38 Occ=2.000000D+00 E=-3.770713D-01
MO Center= -4.8D-01, 1.3D+00, -6.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.236060 3 O pz 71 0.217082 3 O pz
63 0.160982 3 O pz 9 0.142318 1 O pz
65 0.141485 3 O px 69 0.128932 3 O px
97 -0.123210 4 C s 280 0.117209 11 C pz
336 0.115433 13 O px 13 0.110470 1 O pz
Vector 39 Occ=2.000000D+00 E=-3.736390D-01
MO Center= 9.7D-02, -1.6D+00, 3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.245629 14 O py 370 0.220611 14 O py
252 -0.214716 10 C s 256 -0.213223 10 C s
159 0.183945 6 C s 221 -0.174597 9 O py
362 0.168617 14 O py 225 -0.153228 9 O py
257 -0.151676 10 C px 281 0.148540 11 C s
Vector 40 Occ=2.000000D+00 E=-3.713011D-01
MO Center= -7.2D-01, 1.7D+00, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.252687 1 O px 11 0.221334 1 O px
65 -0.222230 3 O px 69 -0.198462 3 O px
67 0.179491 3 O pz 3 0.170184 1 O px
71 0.160316 3 O pz 61 -0.148750 3 O px
63 0.121142 3 O pz 283 0.098656 11 C py
Vector 41 Occ=2.000000D+00 E=-3.645621D-01
MO Center= -4.7D-01, -5.6D-01, -1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.162728 14 O pz 336 0.160234 13 O px
281 0.153794 11 C s 371 0.144175 14 O pz
340 0.137722 13 O px 9 -0.126984 1 O pz
159 0.124539 6 C s 337 -0.123759 13 O py
365 -0.124340 14 O px 8 0.122530 1 O py
Vector 42 Occ=2.000000D+00 E=-3.618419D-01
MO Center= -7.2D-01, -6.1D-01, -5.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.310137 8 C s 8 0.206889 1 O py
130 -0.202388 5 C s 337 0.201871 13 O py
12 0.190064 1 O py 341 0.182143 13 O py
365 0.172319 14 O px 9 -0.152112 1 O pz
369 0.146582 14 O px 4 0.140486 1 O py
Vector 43 Occ=2.000000D+00 E=-3.529790D-01
MO Center= -4.8D-01, 2.8D-01, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.238918 3 O pz 71 0.219088 3 O pz
8 0.209778 1 O py 336 -0.202733 13 O px
12 0.181692 1 O py 340 -0.176420 13 O px
63 0.162223 3 O pz 4 0.143274 1 O py
337 -0.140060 13 O py 332 -0.137679 13 O px
Vector 44 Occ=2.000000D+00 E=-3.491126D-01
MO Center= 3.8D-01, -1.6D-01, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.186060 9 O py 225 0.164434 9 O py
125 0.139534 5 C pz 8 0.136637 1 O py
154 0.130951 6 C pz 217 0.125421 9 O py
366 0.124963 14 O py 12 0.124313 1 O py
278 0.118135 11 C px 336 0.113655 13 O px
Vector 45 Occ=2.000000D+00 E=-3.407247D-01
MO Center= -4.2D-01, -1.5D+00, 9.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.242961 14 O py 370 0.228795 14 O py
367 -0.194055 14 O pz 371 -0.169761 14 O pz
362 0.163798 14 O py 256 -0.162940 10 C s
257 -0.158985 10 C px 341 -0.133149 13 O py
363 -0.132198 14 O pz 337 -0.127869 13 O py
Vector 46 Occ=2.000000D+00 E=-3.111109D-01
MO Center= 4.7D-01, -6.6D-02, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.189006 9 O pz 226 0.168178 9 O pz
94 -0.154774 4 C px 278 -0.149095 11 C px
249 0.134776 10 C px 218 0.127694 9 O pz
98 -0.124205 4 C px 282 -0.119083 11 C px
96 0.116307 4 C pz 100 0.111574 4 C pz
Vector 47 Occ=0.000000D+00 E=-1.927344D-01
MO Center= 7.8D-02, 2.8D-02, 1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.263692 6 C s 314 -0.235961 12 N s
278 -0.196836 11 C px 101 -0.195291 4 C s
281 0.191432 11 C s 282 -0.189432 11 C px
198 -0.159985 8 C s 280 -0.150502 11 C pz
43 -0.138148 2 N s 284 -0.137447 11 C pz
Vector 48 Occ=0.000000D+00 E=-1.176299D-01
MO Center= -6.3D-01, 5.8D-01, -7.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.355259 6 C s 40 -0.266560 2 N px
36 -0.242915 2 N px 257 -0.242114 10 C px
256 -0.238613 10 C s 11 0.197388 1 O px
69 0.198353 3 O px 284 -0.191542 11 C pz
198 0.186957 8 C s 65 0.177805 3 O px
Vector 49 Occ=0.000000D+00 E=-1.125966D-01
MO Center= 1.9D-01, -5.5D-01, 3.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.495320 8 C s 256 -0.391005 10 C s
159 0.358138 6 C s 130 -0.302683 5 C s
257 -0.229536 10 C px 131 -0.202682 5 C px
259 -0.201747 10 C pz 197 -0.196084 8 C pz
252 -0.189448 10 C s 129 0.172976 5 C pz
Vector 50 Occ=0.000000D+00 E=-4.514818D-02
MO Center= 6.7D-02, -5.1D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.281487 5 C px 255 -0.278453 10 C pz
259 -0.269623 10 C pz 43 0.244248 2 N s
133 -0.233641 5 C pz 159 0.224166 6 C s
162 0.223745 6 C pz 127 0.220971 5 C px
104 0.218246 4 C pz 311 -0.215635 12 N px
Vector 51 Occ=0.000000D+00 E=-3.551307D-02
MO Center= 3.9D-01, 6.2D-01, 2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.367394 8 C s 101 1.041683 4 C s
159 -0.952030 6 C s 130 -0.895447 5 C s
102 0.717841 4 C px 259 -0.687123 10 C pz
256 -0.649069 10 C s 314 0.616369 12 N s
257 -0.466764 10 C px 178 0.458164 7 H s
Vector 52 Occ=0.000000D+00 E=-1.050932D-02
MO Center= 1.0D+00, 2.3D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.364832 15 H s 178 1.967093 7 H s
132 -1.759569 5 C py 43 -1.404496 2 N s
160 -1.045303 6 C px 104 -0.980570 4 C pz
103 0.951172 4 C py 162 -0.934207 6 C pz
102 -0.786048 4 C px 130 -0.694122 5 C s
Vector 53 Occ=0.000000D+00 E= 1.512237D-02
MO Center= 6.0D-01, 7.7D-01, 5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.545449 2 N s 101 -2.445108 4 C s
103 -2.449713 4 C py 314 2.165602 12 N s
178 2.122287 7 H s 130 -1.891892 5 C s
104 1.345016 4 C pz 285 -1.268360 11 C s
72 -1.135831 3 O s 257 1.115842 10 C px
Vector 54 Occ=0.000000D+00 E= 1.689965D-02
MO Center= 8.8D-01, 8.4D-01, 6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.269874 6 C s 101 -3.761953 4 C s
391 -2.929836 15 H s 178 2.794390 7 H s
103 -2.779749 4 C py 132 2.739525 5 C py
314 -2.142562 12 N s 160 -2.001542 6 C px
162 -1.875699 6 C pz 43 1.836561 2 N s
Vector 55 Occ=0.000000D+00 E= 2.615053D-02
MO Center= 6.5D-01, 1.2D+00, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -3.591555 15 H s 178 3.475933 7 H s
159 3.120230 6 C s 132 2.711591 5 C py
256 -2.555568 10 C s 257 -2.382200 10 C px
198 2.339959 8 C s 160 -2.235913 6 C px
43 -1.511044 2 N s 161 -1.518207 6 C py
Vector 56 Occ=0.000000D+00 E= 3.844010D-02
MO Center= 3.4D-01, 8.5D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.532954 5 C pz 161 -1.393360 6 C py
199 -1.299623 8 C px 256 -1.259676 10 C s
101 1.206928 4 C s 257 -1.160754 10 C px
198 1.105195 8 C s 14 0.945912 1 O s
72 0.818982 3 O s 372 -0.779433 14 O s
Vector 57 Occ=0.000000D+00 E= 5.401771D-02
MO Center= 2.9D-02, -1.6D-01, 3.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.074212 8 C s 130 -9.076436 5 C s
258 -4.747230 10 C py 256 -3.445231 10 C s
103 -3.426322 4 C py 104 3.309871 4 C pz
287 3.319800 11 C py 43 3.131471 2 N s
161 3.040551 6 C py 102 2.764169 4 C px
Vector 58 Occ=0.000000D+00 E= 5.519283D-02
MO Center= -6.1D-01, 1.7D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.182850 6 C s 178 -2.354638 7 H s
43 -2.266608 2 N s 101 -2.022156 4 C s
14 1.998117 1 O s 391 1.891199 15 H s
199 1.613062 8 C px 161 1.580885 6 C py
131 -1.544751 5 C px 372 1.530561 14 O s
Vector 59 Occ=0.000000D+00 E= 6.509181D-02
MO Center= 1.5D+00, 3.3D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.605232 4 C s 159 -10.206545 6 C s
198 7.577186 8 C s 133 4.055416 5 C pz
104 3.917315 4 C pz 131 3.894262 5 C px
199 -3.613139 8 C px 102 3.540526 4 C px
314 -3.171174 12 N s 130 -3.142614 5 C s
Vector 60 Occ=0.000000D+00 E= 7.126153D-02
MO Center= 3.6D-01, 4.2D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.350187 8 C s 256 -7.316914 10 C s
130 -6.913061 5 C s 259 -4.997748 10 C pz
257 -4.436343 10 C px 287 3.793036 11 C py
101 3.456142 4 C s 199 -2.791625 8 C px
285 -2.526515 11 C s 102 2.482665 4 C px
Vector 61 Occ=0.000000D+00 E= 7.931699D-02
MO Center= 4.5D-01, 6.5D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.607068 6 C s 43 -3.271977 2 N s
256 -2.770067 10 C s 161 -2.333050 6 C py
201 -2.318952 8 C pz 102 -2.118724 4 C px
200 -2.106917 8 C py 257 -2.070007 10 C px
72 1.858025 3 O s 14 1.786318 1 O s
Vector 62 Occ=0.000000D+00 E= 9.879023D-02
MO Center= 1.9D-01, 1.1D+00, 5.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.346236 6 C s 132 6.377291 5 C py
391 -5.951564 15 H s 257 -4.620572 10 C px
314 -4.389488 12 N s 287 3.709539 11 C py
201 -3.204761 8 C pz 160 2.973459 6 C px
199 -2.952545 8 C px 286 2.962326 11 C px
Vector 63 Occ=0.000000D+00 E= 1.002934D-01
MO Center= 9.6D-01, 1.0D+00, 6.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.175489 6 C s 256 -8.102844 10 C s
200 -6.341711 8 C py 257 -6.001252 10 C px
178 5.220002 7 H s 259 -4.174613 10 C pz
104 -4.119863 4 C pz 43 -4.003704 2 N s
162 -3.816208 6 C pz 287 3.636682 11 C py
Vector 64 Occ=0.000000D+00 E= 1.030213D-01
MO Center= 1.0D+00, 6.7D-01, 7.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.615602 4 C s 178 -3.310766 7 H s
198 3.239653 8 C s 133 2.990900 5 C pz
131 2.796258 5 C px 200 -2.709733 8 C py
391 -2.393539 15 H s 287 2.053615 11 C py
227 -1.928932 9 O s 259 1.682615 10 C pz
Vector 65 Occ=0.000000D+00 E= 1.125305D-01
MO Center= -9.2D-02, -4.2D-01, 9.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.510399 6 C s 101 -8.266979 4 C s
198 -6.909444 8 C s 103 -5.062695 4 C py
43 4.513784 2 N s 102 -3.871813 4 C px
130 3.841731 5 C s 200 -3.572393 8 C py
372 3.232215 14 O s 133 -3.150862 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.192714D-01
MO Center= 5.8D-01, 5.8D-01, 7.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -11.466695 10 C s 198 11.261463 8 C s
259 -8.591641 10 C pz 314 7.586986 12 N s
257 -6.993797 10 C px 133 5.640939 5 C pz
162 -5.194518 6 C pz 200 -5.214966 8 C py
287 5.197998 11 C py 101 5.161333 4 C s
Vector 67 Occ=0.000000D+00 E= 1.222148D-01
MO Center= 3.5D-01, 4.0D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.053509 10 C px 256 3.825946 10 C s
178 -3.755857 7 H s 132 -3.430215 5 C py
259 3.399211 10 C pz 161 3.035043 6 C py
200 3.014974 8 C py 314 -2.929691 12 N s
288 -2.753344 11 C pz 343 2.630061 13 O s
Vector 68 Occ=0.000000D+00 E= 1.248057D-01
MO Center= 3.7D-02, 4.0D-01, 8.1D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.374718 4 C s 198 8.562563 8 C s
256 -7.682570 10 C s 259 -7.004805 10 C pz
102 5.184520 4 C px 103 5.161278 4 C py
131 5.009652 5 C px 200 -4.430133 8 C py
159 -4.124990 6 C s 286 -4.060836 11 C px
Vector 69 Occ=0.000000D+00 E= 1.301708D-01
MO Center= 3.7D-01, 3.7D-01, 6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -18.260538 8 C s 159 16.806435 6 C s
101 -14.598751 4 C s 130 13.091968 5 C s
103 -8.704665 4 C py 43 8.496276 2 N s
314 -7.146547 12 N s 258 -5.199340 10 C py
133 -4.610979 5 C pz 131 -4.283873 5 C px
Vector 70 Occ=0.000000D+00 E= 1.333408D-01
MO Center= 8.6D-01, 1.7D+00, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.873437 6 C s 132 11.932378 5 C py
101 -10.335345 4 C s 391 -9.282555 15 H s
160 -8.803117 6 C px 178 8.162486 7 H s
102 -5.727231 4 C px 256 -5.428248 10 C s
103 -5.239019 4 C py 257 -5.143654 10 C px
Vector 71 Occ=0.000000D+00 E= 1.347501D-01
MO Center= 2.3D-01, 3.4D-02, 4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 5.955218 6 C py 198 4.676285 8 C s
130 -4.584361 5 C s 43 4.369698 2 N s
160 -3.481200 6 C px 201 3.449710 8 C pz
199 3.413734 8 C px 286 3.224221 11 C px
101 -3.023037 4 C s 72 -2.965113 3 O s
Vector 72 Occ=0.000000D+00 E= 1.454803D-01
MO Center= 1.5D-01, 2.5D-01, 6.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.748205 6 C s 256 -15.455427 10 C s
101 -14.586913 4 C s 198 8.173450 8 C s
314 7.053410 12 N s 257 -6.879171 10 C px
200 -6.646383 8 C py 130 -5.973414 5 C s
131 -5.487078 5 C px 285 -5.000735 11 C s
Vector 73 Occ=0.000000D+00 E= 1.545053D-01
MO Center= 2.4D-01, 7.0D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.336234 6 C s 256 -16.958351 10 C s
198 15.187144 8 C s 200 -10.987074 8 C py
257 -9.193028 10 C px 199 -8.837850 8 C px
130 -7.152984 5 C s 201 -6.800812 8 C pz
131 -5.595458 5 C px 101 -5.169377 4 C s
Vector 74 Occ=0.000000D+00 E= 1.602567D-01
MO Center= 2.6D-01, 4.6D-01, -2.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.249923 6 C s 200 -9.742261 8 C py
256 -8.961428 10 C s 257 -8.813756 10 C px
201 -7.531362 8 C pz 72 6.104942 3 O s
45 -5.380478 2 N py 161 -5.159974 6 C py
104 4.920339 4 C pz 130 4.169200 5 C s
Vector 75 Occ=0.000000D+00 E= 1.646594D-01
MO Center= 2.4D-02, -3.7D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.638532 10 C s 159 -10.167712 6 C s
198 -8.994755 8 C s 199 8.654240 8 C px
200 8.484575 8 C py 43 -6.898710 2 N s
314 -6.782576 12 N s 285 6.229381 11 C s
372 5.636027 14 O s 161 5.497878 6 C py
Vector 76 Occ=0.000000D+00 E= 1.697752D-01
MO Center= -2.2D-01, 5.6D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.612701 4 C s 43 19.319156 2 N s
103 -17.333133 4 C py 257 17.131033 10 C px
198 -15.062173 8 C s 256 13.181640 10 C s
259 11.100702 10 C pz 133 -11.015578 5 C pz
131 -10.426054 5 C px 200 9.319578 8 C py
Vector 77 Occ=0.000000D+00 E= 1.760733D-01
MO Center= -1.6D-01, -1.4D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.808408 6 C s 101 -17.942380 4 C s
104 -12.737954 4 C pz 314 -12.609645 12 N s
131 -12.472600 5 C px 43 -9.673543 2 N s
133 -9.006384 5 C pz 160 -7.890047 6 C px
161 7.371252 6 C py 258 -6.195880 10 C py
Vector 78 Occ=0.000000D+00 E= 1.833871D-01
MO Center= -3.6D-01, -8.3D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 50.156605 8 C s 130 -34.692488 5 C s
256 -17.922933 10 C s 257 -12.977693 10 C px
104 12.776496 4 C pz 43 11.845094 2 N s
259 -11.200139 10 C pz 101 10.374621 4 C s
287 8.654931 11 C py 285 -8.329729 11 C s
Vector 79 Occ=0.000000D+00 E= 1.867811D-01
MO Center= 1.3D-01, -3.6D-02, -3.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 31.086367 8 C s 130 -23.238598 5 C s
314 -15.540481 12 N s 101 13.497304 4 C s
258 -13.179658 10 C py 159 -12.108966 6 C s
287 9.701018 11 C py 257 -7.907867 10 C px
343 6.544372 13 O s 104 6.489881 4 C pz
Vector 80 Occ=0.000000D+00 E= 1.922645D-01
MO Center= 3.7D-01, 3.0D-01, 4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 63.825538 6 C s 101 -48.628681 4 C s
131 -24.679280 5 C px 103 -20.397739 4 C py
104 -19.608433 4 C pz 133 -16.495641 5 C pz
161 15.487649 6 C py 160 -14.911066 6 C px
256 -14.684546 10 C s 130 -14.218488 5 C s
Vector 81 Occ=0.000000D+00 E= 1.992656D-01
MO Center= -1.7D-02, 3.1D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.791035 8 C s 130 -17.435430 5 C s
161 16.416640 6 C py 133 -11.906037 5 C pz
101 -11.622051 4 C s 131 -11.007401 5 C px
160 -9.217184 6 C px 200 9.184093 8 C py
159 8.168640 6 C s 314 6.412875 12 N s
Vector 82 Occ=0.000000D+00 E= 2.004251D-01
MO Center= 1.6D-01, 5.9D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.684908 6 C s 198 31.852639 8 C s
130 -20.613655 5 C s 101 -18.630159 4 C s
256 -16.320039 10 C s 131 -14.481860 5 C px
257 -13.885770 10 C px 161 11.694507 6 C py
133 -10.781649 5 C pz 259 -9.080860 10 C pz
Vector 83 Occ=0.000000D+00 E= 2.057760D-01
MO Center= 9.4D-01, -1.0D-02, 4.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 39.869420 6 C py 130 -30.394403 5 C s
198 30.411547 8 C s 200 28.010409 8 C py
256 27.304503 10 C s 257 22.285019 10 C px
131 -19.574452 5 C px 133 -17.574658 5 C pz
160 -17.571004 6 C px 159 -17.187616 6 C s
Vector 84 Occ=0.000000D+00 E= 2.100406D-01
MO Center= -7.1D-01, 3.0D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.290430 8 C s 130 -18.394295 5 C s
161 15.477976 6 C py 131 -11.292607 5 C px
43 10.649877 2 N s 200 8.388901 8 C py
101 -7.751713 4 C s 201 6.886083 8 C pz
259 -5.952360 10 C pz 160 -5.919878 6 C px
Vector 85 Occ=0.000000D+00 E= 2.209965D-01
MO Center= 3.1D-02, -9.1D-01, 9.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 21.884365 10 C s 257 16.538318 10 C px
259 13.943160 10 C pz 314 -12.133059 12 N s
161 11.831511 6 C py 200 11.130335 8 C py
103 -8.539517 4 C py 343 8.236454 13 O s
159 -7.891531 6 C s 315 -7.747542 12 N px
Vector 86 Occ=0.000000D+00 E= 2.337880D-01
MO Center= -2.2D-01, 1.5D-03, 3.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.421645 6 C s 101 -22.360157 4 C s
198 -13.681902 8 C s 256 -13.462073 10 C s
130 11.486624 5 C s 200 -9.605235 8 C py
257 -9.504461 10 C px 102 -9.360978 4 C px
161 -9.185622 6 C py 104 -8.359980 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.445242D-01
MO Center= -6.9D-01, 6.3D-01, -7.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 17.508995 6 C py 256 16.565034 10 C s
101 -14.771030 4 C s 131 -14.630351 5 C px
133 -14.351381 5 C pz 287 -12.296738 11 C py
257 11.825898 10 C px 200 11.599300 8 C py
314 -9.718170 12 N s 199 7.435622 8 C px
Vector 88 Occ=0.000000D+00 E= 2.463605D-01
MO Center= 2.2D-02, 9.8D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.238968 6 C s 101 -33.562868 4 C s
43 16.176183 2 N s 131 -13.781341 5 C px
133 -12.809539 5 C pz 103 -11.575951 4 C py
161 8.929496 6 C py 102 -8.099845 4 C px
160 -7.722529 6 C px 256 -6.914024 10 C s
Vector 89 Occ=0.000000D+00 E= 2.513148D-01
MO Center= -2.1D-01, -2.2D-01, -6.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 38.170125 6 C s 256 -27.887876 10 C s
198 17.352877 8 C s 257 -17.134215 10 C px
101 -15.034274 4 C s 200 -12.667553 8 C py
287 10.824397 11 C py 132 9.238398 5 C py
130 -8.750926 5 C s 259 -8.788806 10 C pz
Vector 90 Occ=0.000000D+00 E= 2.589938D-01
MO Center= -2.5D-01, 1.2D+00, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.368033 12 N s 132 -10.196202 5 C py
256 -10.061767 10 C s 159 8.623577 6 C s
391 7.927390 15 H s 101 -7.421601 4 C s
43 6.302201 2 N s 198 -6.196887 8 C s
285 -6.003159 11 C s 259 -5.905628 10 C pz
Vector 91 Occ=0.000000D+00 E= 2.674735D-01
MO Center= 1.6D+00, -8.1D-01, 6.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.384135 8 C s 159 15.554163 6 C s
130 -14.956071 5 C s 101 -11.556936 4 C s
161 10.500766 6 C py 131 -10.133821 5 C px
133 -6.840289 5 C pz 259 -6.312847 10 C pz
317 6.295839 12 N pz 160 -5.915955 6 C px
Vector 92 Occ=0.000000D+00 E= 2.759272D-01
MO Center= -3.6D-01, 4.3D-01, -3.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -17.961322 10 C px 101 17.569712 4 C s
256 -17.099904 10 C s 161 -16.028427 6 C py
200 -15.069631 8 C py 133 14.911794 5 C pz
103 13.053422 4 C py 131 12.618506 5 C px
259 -11.071769 10 C pz 199 -9.042391 8 C px
Vector 93 Occ=0.000000D+00 E= 2.829789D-01
MO Center= 3.1D-02, 5.0D-01, -2.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 16.233509 10 C s 161 14.998084 6 C py
259 14.302054 10 C pz 314 -13.750197 12 N s
131 -12.208745 5 C px 103 -11.925265 4 C py
133 -10.079285 5 C pz 200 9.595942 8 C py
258 -8.683280 10 C py 257 7.892697 10 C px
Vector 94 Occ=0.000000D+00 E= 2.898939D-01
MO Center= 6.5D-01, -4.4D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 13.563546 8 C py 160 -12.039935 6 C px
103 -9.067046 4 C py 130 -7.937260 5 C s
101 -7.432638 4 C s 258 -7.104549 10 C py
43 6.551245 2 N s 257 6.259721 10 C px
132 6.116075 5 C py 198 5.957991 8 C s
Vector 95 Occ=0.000000D+00 E= 2.936030D-01
MO Center= -1.5D-01, 2.7D-01, 5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 23.903611 6 C py 130 -16.216552 5 C s
133 -14.836386 5 C pz 256 14.666492 10 C s
200 14.537110 8 C py 198 13.371169 8 C s
131 -12.407885 5 C px 160 -10.977110 6 C px
257 10.804471 10 C px 101 -9.399696 4 C s
Vector 96 Occ=0.000000D+00 E= 2.967424D-01
MO Center= 4.4D-01, -2.6D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.465590 4 C pz 159 -9.423113 6 C s
101 7.807963 4 C s 160 5.939657 6 C px
131 5.496671 5 C px 43 5.009466 2 N s
162 4.813741 6 C pz 314 4.590423 12 N s
46 -4.541613 2 N pz 178 -4.090918 7 H s
Vector 97 Occ=0.000000D+00 E= 3.009730D-01
MO Center= -3.8D-02, 7.0D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.897078 12 N s 159 6.548074 6 C s
256 -5.806878 10 C s 287 5.812984 11 C py
198 -5.144834 8 C s 101 -4.778077 4 C s
130 4.551211 5 C s 200 -4.332722 8 C py
43 -4.287990 2 N s 194 -4.203463 8 C s
Vector 98 Occ=0.000000D+00 E= 3.060839D-01
MO Center= -7.1D-01, 5.4D-01, -6.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 28.765506 8 C s 101 23.583089 4 C s
159 -20.823933 6 C s 130 -15.552346 5 C s
103 14.824177 4 C py 102 11.774492 4 C px
45 -9.628631 2 N py 257 -8.834334 10 C px
44 -8.092409 2 N px 259 -7.968747 10 C pz
Vector 99 Occ=0.000000D+00 E= 3.113070D-01
MO Center= -1.8D-01, -3.4D-01, 3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.902166 8 C s 130 -18.456001 5 C s
161 13.255002 6 C py 314 10.115691 12 N s
102 9.289262 4 C px 200 8.597483 8 C py
43 -8.406650 2 N s 159 -7.771523 6 C s
131 -7.093514 5 C px 287 6.729962 11 C py
Vector 100 Occ=0.000000D+00 E= 3.184446D-01
MO Center= 1.0D-01, 7.5D-02, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.034741 4 C s 159 -38.672915 6 C s
131 21.298603 5 C px 161 -17.169635 6 C py
104 16.840504 4 C pz 133 15.959951 5 C pz
103 11.831006 4 C py 160 10.149113 6 C px
287 8.614779 11 C py 257 -8.485649 10 C px
Vector 101 Occ=0.000000D+00 E= 3.273851D-01
MO Center= 5.9D-01, -7.1D-01, 6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.132007 8 C s 159 28.210528 6 C s
130 -22.414722 5 C s 101 -16.856075 4 C s
256 -15.016427 10 C s 160 -12.968689 6 C px
161 11.570362 6 C py 131 -11.446481 5 C px
132 10.559747 5 C py 257 -9.341266 10 C px
Vector 102 Occ=0.000000D+00 E= 3.359474D-01
MO Center= 5.1D-01, -1.1D-01, -3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.954747 6 C s 101 -13.678704 4 C s
198 13.023337 8 C s 131 -11.264205 5 C px
130 -11.164581 5 C s 161 8.702396 6 C py
103 -8.289911 4 C py 104 -7.084742 4 C pz
133 -7.083489 5 C pz 259 -6.552925 10 C pz
Vector 103 Occ=0.000000D+00 E= 3.390651D-01
MO Center= 6.8D-03, 6.6D-01, 8.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.089748 6 C s 101 -10.678345 4 C s
287 -8.934815 11 C py 288 8.310723 11 C pz
45 -7.864833 2 N py 259 -7.163015 10 C pz
132 6.009791 5 C py 258 5.772618 10 C py
103 5.405452 4 C py 130 5.250859 5 C s
Vector 104 Occ=0.000000D+00 E= 3.399770D-01
MO Center= 1.0D+00, -6.9D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -7.482595 8 C pz 259 7.238119 10 C pz
104 7.124736 4 C pz 288 -6.638876 11 C pz
159 -6.490470 6 C s 101 5.736440 4 C s
317 -5.747779 12 N pz 199 -5.701850 8 C px
161 -5.378198 6 C py 198 4.719460 8 C s
Vector 105 Occ=0.000000D+00 E= 3.495537D-01
MO Center= -1.5D-01, -5.6D-01, 1.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 45.342013 6 C s 101 -25.685039 4 C s
256 -16.152160 10 C s 257 -16.064146 10 C px
103 -10.667947 4 C py 131 -10.437293 5 C px
132 10.167154 5 C py 102 -9.716606 4 C px
104 -9.418843 4 C pz 315 9.005636 12 N px
Vector 106 Occ=0.000000D+00 E= 3.563568D-01
MO Center= -1.4D-02, -1.7D+00, 4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.238168 6 C s 257 -16.499332 10 C px
101 -16.051896 4 C s 256 -15.247448 10 C s
198 14.413535 8 C s 130 -10.844258 5 C s
104 -10.612309 4 C pz 259 -8.573548 10 C pz
288 7.914500 11 C pz 131 -7.259299 5 C px
Vector 107 Occ=0.000000D+00 E= 3.626453D-01
MO Center= 1.5D-03, -6.7D-01, -3.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 31.281218 10 C s 257 24.454330 10 C px
200 20.989484 8 C py 259 19.586773 10 C pz
198 -18.278067 8 C s 103 -17.834504 4 C py
101 -14.671149 4 C s 161 13.935291 6 C py
199 13.227607 8 C px 201 10.780035 8 C pz
Vector 108 Occ=0.000000D+00 E= 3.767641D-01
MO Center= 1.6D-01, 7.3D-01, -1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.233145 2 N s 256 -14.156433 10 C s
101 12.510020 4 C s 257 -11.676349 10 C px
161 -11.542520 6 C py 200 -10.431427 8 C py
104 8.227373 4 C pz 131 8.008957 5 C px
133 8.031008 5 C pz 201 -7.965413 8 C pz
Vector 109 Occ=0.000000D+00 E= 3.808445D-01
MO Center= 2.1D-01, -9.1D-01, 6.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.634236 8 C s 101 21.101986 4 C s
256 -14.375578 10 C s 159 -13.678052 6 C s
130 -12.221760 5 C s 104 11.590851 4 C pz
257 -11.260696 10 C px 133 10.635829 5 C pz
131 9.469859 5 C px 102 9.058495 4 C px
Vector 110 Occ=0.000000D+00 E= 3.853851D-01
MO Center= 2.8D-02, -8.1D-01, 5.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 25.328062 12 N s 198 -22.838559 8 C s
43 -17.538598 2 N s 130 17.142779 5 C s
200 -16.954632 8 C py 161 -12.048490 6 C py
372 -10.769113 14 O s 258 10.656382 10 C py
256 -10.150920 10 C s 132 -9.560259 5 C py
Vector 111 Occ=0.000000D+00 E= 3.870183D-01
MO Center= -3.0D-01, -5.4D-01, -1.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.747358 4 C s 161 -12.385464 6 C py
131 11.177871 5 C px 133 10.551607 5 C pz
159 -9.959431 6 C s 256 -9.892656 10 C s
314 -8.492249 12 N s 199 -7.905324 8 C px
200 -7.147076 8 C py 257 -6.985287 10 C px
Vector 112 Occ=0.000000D+00 E= 3.951208D-01
MO Center= 3.0D-01, -8.9D-02, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 23.310044 12 N s 198 20.232520 8 C s
130 -14.783325 5 C s 256 -11.710774 10 C s
259 -11.617175 10 C pz 343 -11.608935 13 O s
258 6.191995 10 C py 199 -5.517546 8 C px
317 5.345039 12 N pz 285 -5.039089 11 C s
Vector 113 Occ=0.000000D+00 E= 4.017985D-01
MO Center= -3.5D-01, 8.5D-01, -4.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.012243 2 N s 101 -14.759884 4 C s
14 -11.582641 1 O s 133 -9.269230 5 C pz
161 9.143960 6 C py 159 7.953192 6 C s
131 -7.749912 5 C px 314 7.297685 12 N s
287 -7.213470 11 C py 258 6.091104 10 C py
Vector 114 Occ=0.000000D+00 E= 4.167036D-01
MO Center= 1.5D-01, 6.8D-01, -1.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 44.776171 6 C s 43 28.891815 2 N s
101 -27.877923 4 C s 256 -26.529324 10 C s
314 25.789286 12 N s 200 -14.402422 8 C py
72 -11.411798 3 O s 259 -10.930171 10 C pz
103 -10.058321 4 C py 257 -9.037032 10 C px
Vector 115 Occ=0.000000D+00 E= 4.279052D-01
MO Center= 3.9D-01, 5.7D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.312269 6 C s 256 -12.009251 10 C s
101 -11.239469 4 C s 257 -8.434290 10 C px
194 -8.360961 8 C s 200 -6.964493 8 C py
372 6.952505 14 O s 72 -4.865928 3 O s
315 4.607275 12 N px 97 -4.431969 4 C s
Vector 116 Occ=0.000000D+00 E= 4.324511D-01
MO Center= 1.0D-01, -4.4D-01, 1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.078305 6 C s 101 -17.416230 4 C s
131 -11.315061 5 C px 281 -9.681305 11 C s
103 -8.400354 4 C py 133 -8.325607 5 C pz
372 -8.009391 14 O s 198 7.735449 8 C s
256 -7.247782 10 C s 161 7.033823 6 C py
Vector 117 Occ=0.000000D+00 E= 4.424256D-01
MO Center= 1.4D-01, 5.4D-01, 5.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.132097 6 C s 198 7.874505 8 C s
281 7.705941 11 C s 126 7.120214 5 C s
155 -5.897671 6 C s 101 -4.783547 4 C s
343 4.642858 13 O s 288 4.165748 11 C pz
104 -3.974316 4 C pz 103 3.914179 4 C py
Vector 118 Occ=0.000000D+00 E= 4.709255D-01
MO Center= 3.9D-01, 6.9D-01, 4.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.976341 2 N s 252 13.404261 10 C s
256 10.787554 10 C s 198 -10.490958 8 C s
97 -9.186015 4 C s 257 8.567324 10 C px
14 -8.263425 1 O s 200 7.795667 8 C py
199 6.968647 8 C px 126 -6.512861 5 C s
Vector 119 Occ=0.000000D+00 E= 4.839513D-01
MO Center= -5.6D-02, 1.1D+00, -7.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.402049 3 O s 14 -13.691163 1 O s
45 -12.284157 2 N py 198 11.396595 8 C s
101 10.870780 4 C s 103 9.698053 4 C py
314 -9.508558 12 N s 257 -8.468306 10 C px
46 -8.015440 2 N pz 252 -7.416878 10 C s
Vector 120 Occ=0.000000D+00 E= 4.888787D-01
MO Center= -1.6D-01, -2.7D-01, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 18.058279 13 O s 159 -14.802126 6 C s
72 11.930280 3 O s 314 -11.981941 12 N s
372 -10.514408 14 O s 315 -10.314024 12 N px
317 -10.333803 12 N pz 43 -9.310079 2 N s
256 8.831557 10 C s 101 8.094931 4 C s
Vector 121 Occ=0.000000D+00 E= 5.011571D-01
MO Center= -2.0D-02, 7.0D-01, 4.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.148569 3 O s 45 -13.702798 2 N py
343 -13.406041 13 O s 103 13.071515 4 C py
14 -12.007266 1 O s 101 9.588766 4 C s
256 -9.575134 10 C s 259 -9.559765 10 C pz
372 9.375163 14 O s 257 -8.722379 10 C px
Vector 122 Occ=0.000000D+00 E= 5.043387D-01
MO Center= 2.3D-01, -5.7D-02, 3.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.193136 6 C s 161 -8.473477 6 C py
256 -8.218005 10 C s 198 -8.167244 8 C s
372 -7.944235 14 O s 314 7.748974 12 N s
101 -6.375897 4 C s 200 -5.729220 8 C py
43 5.500078 2 N s 72 -5.235262 3 O s
Vector 123 Occ=0.000000D+00 E= 5.139477D-01
MO Center= -4.7D-01, -4.2D-01, -1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.612031 6 C s 198 17.194467 8 C s
372 16.385306 14 O s 130 -13.953046 5 C s
256 -11.563171 10 C s 101 -11.250035 4 C s
317 9.956436 12 N pz 343 -9.903696 13 O s
257 -9.749084 10 C px 315 9.758269 12 N px
Vector 124 Occ=0.000000D+00 E= 5.172208D-01
MO Center= 2.6D-01, 9.1D-01, 3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.753165 6 C s 103 -12.293827 4 C py
101 -11.415004 4 C s 72 -11.163499 3 O s
45 10.302044 2 N py 314 -9.884112 12 N s
343 8.399976 13 O s 14 8.052641 1 O s
97 -7.329743 4 C s 259 6.735373 10 C pz
Vector 125 Occ=0.000000D+00 E= 5.378659D-01
MO Center= 9.8D-02, 2.1D-01, 2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.310645 10 C s 257 17.495106 10 C px
198 -15.813071 8 C s 159 -14.428994 6 C s
259 12.184559 10 C pz 343 10.641347 13 O s
126 -10.263982 5 C s 200 9.844527 8 C py
161 9.620360 6 C py 281 8.412955 11 C s
Vector 126 Occ=0.000000D+00 E= 5.409152D-01
MO Center= -3.2D-01, 2.3D-02, -2.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.830540 8 C s 130 -13.772022 5 C s
159 -13.246428 6 C s 14 -12.017244 1 O s
101 11.138540 4 C s 45 -10.717075 2 N py
43 9.289025 2 N s 155 9.264403 6 C s
281 9.003344 11 C s 72 7.853509 3 O s
Vector 127 Occ=0.000000D+00 E= 5.452242D-01
MO Center= 1.3D-01, 3.8D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.223129 2 N s 198 -9.465841 8 C s
72 -8.914545 3 O s 257 7.164968 10 C px
103 -7.104058 4 C py 372 -6.853231 14 O s
252 -6.403748 10 C s 101 -5.720346 4 C s
130 5.722961 5 C s 314 5.378628 12 N s
Vector 128 Occ=0.000000D+00 E= 5.563704D-01
MO Center= 3.3D-01, 6.4D-01, 3.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.099897 6 C s 97 -12.409962 4 C s
43 11.916966 2 N s 161 10.833649 6 C py
256 8.848490 10 C s 257 8.863314 10 C px
126 8.487041 5 C s 200 8.182755 8 C py
130 -7.659931 5 C s 252 -7.031611 10 C s
Vector 129 Occ=0.000000D+00 E= 5.589129D-01
MO Center= -3.2D-01, -2.2D-01, -4.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.029782 8 C s 130 -20.332272 5 C s
161 11.906254 6 C py 43 11.814455 2 N s
343 -10.761022 13 O s 372 10.556252 14 O s
317 9.733600 12 N pz 14 -8.487323 1 O s
200 8.191970 8 C py 259 -7.558676 10 C pz
Vector 130 Occ=0.000000D+00 E= 5.715769D-01
MO Center= 5.6D-01, 8.8D-01, 7.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.401524 10 C s 161 9.344318 6 C py
257 7.543330 10 C px 200 7.443677 8 C py
259 6.688004 10 C pz 199 6.447934 8 C px
133 -6.375003 5 C pz 287 -6.058303 11 C py
159 -5.412471 6 C s 160 -5.241119 6 C px
Vector 131 Occ=0.000000D+00 E= 5.882402D-01
MO Center= -1.9D-01, 8.2D-01, 2.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.328028 2 N s 159 11.755101 6 C s
256 -7.708646 10 C s 97 -7.106069 4 C s
103 -6.666557 4 C py 132 6.488769 5 C py
14 -6.175077 1 O s 252 -5.275538 10 C s
257 -5.269720 10 C px 101 -5.155360 4 C s
Vector 132 Occ=0.000000D+00 E= 5.927563D-01
MO Center= 8.0D-01, 9.6D-02, 4.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.205505 6 C s 101 -8.266094 4 C s
256 -6.734527 10 C s 200 -5.294147 8 C py
343 4.886778 13 O s 372 -3.997155 14 O s
162 -3.811945 6 C pz 315 -3.610348 12 N px
104 -3.001775 4 C pz 390 2.904003 15 H s
Vector 133 Occ=0.000000D+00 E= 6.047821D-01
MO Center= 4.1D-01, 4.1D-01, 6.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.290160 12 N s 194 8.905796 8 C s
132 -8.186489 5 C py 343 -8.068847 13 O s
126 -7.763166 5 C s 72 7.217282 3 O s
258 7.167283 10 C py 155 -6.815338 6 C s
159 -6.491337 6 C s 198 -6.269335 8 C s
Vector 134 Occ=0.000000D+00 E= 6.180937D-01
MO Center= 4.3D-01, 1.4D-01, 2.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.875064 6 C s 314 11.379887 12 N s
194 11.142712 8 C s 101 -10.932184 4 C s
43 9.894102 2 N s 256 -8.891292 10 C s
343 -6.811348 13 O s 259 -6.479683 10 C pz
155 -6.309625 6 C s 252 -5.919861 10 C s
Vector 135 Occ=0.000000D+00 E= 6.303369D-01
MO Center= 6.7D-01, 8.3D-01, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.456108 5 C s 314 -8.209458 12 N s
198 -7.936872 8 C s 160 5.875384 6 C px
343 5.503127 13 O s 259 4.305955 10 C pz
97 4.127544 4 C s 101 4.121347 4 C s
161 -3.790406 6 C py 317 -3.768640 12 N pz
Vector 136 Occ=0.000000D+00 E= 6.443680D-01
MO Center= 9.2D-01, 1.1D+00, 1.0D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.435826 6 C s 101 -16.084837 4 C s
132 10.351620 5 C py 160 -8.875824 6 C px
155 -8.732459 6 C s 162 -8.421345 6 C pz
256 -8.084229 10 C s 102 -7.760615 4 C px
103 -7.586127 4 C py 104 -7.279626 4 C pz
Vector 137 Occ=0.000000D+00 E= 6.554887D-01
MO Center= 1.2D-01, -7.2D-03, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.816635 12 N s 252 -9.035041 10 C s
256 -6.699783 10 C s 343 -6.613760 13 O s
132 -6.066358 5 C py 103 5.500905 4 C py
97 -4.811155 4 C s 131 4.242438 5 C px
254 4.019342 10 C py 101 3.932207 4 C s
Vector 138 Occ=0.000000D+00 E= 6.664310D-01
MO Center= 1.2D+00, 8.2D-02, 8.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.846085 8 C s 43 9.502525 2 N s
194 9.410044 8 C s 281 9.361115 11 C s
126 8.762980 5 C s 130 -7.881397 5 C s
159 -7.905329 6 C s 101 6.688382 4 C s
155 -6.636087 6 C s 227 -6.357869 9 O s
Vector 139 Occ=0.000000D+00 E= 6.753905D-01
MO Center= 1.9D-01, 9.4D-01, 9.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.605828 4 C s 198 16.705976 8 C s
43 -14.926720 2 N s 130 -10.320555 5 C s
281 -8.391195 11 C s 287 6.885242 11 C py
155 -5.748258 6 C s 314 5.473835 12 N s
14 5.111839 1 O s 283 -4.630779 11 C py
Vector 140 Occ=0.000000D+00 E= 6.961470D-01
MO Center= 3.2D-01, 2.8D-01, 5.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.822801 8 C s 252 -10.463251 10 C s
281 9.482489 11 C s 161 -9.112500 6 C py
126 -8.909176 5 C s 198 -7.954905 8 C s
131 6.452788 5 C px 130 6.336842 5 C s
101 6.009728 4 C s 256 -5.597365 10 C s
Vector 141 Occ=0.000000D+00 E= 7.112219D-01
MO Center= 5.6D-02, 6.5D-01, 3.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.551936 6 C s 101 -16.540109 4 C s
194 -10.753162 8 C s 131 -8.652657 5 C px
97 8.149630 4 C s 130 -7.620019 5 C s
126 -7.515528 5 C s 198 7.342404 8 C s
160 -7.214499 6 C px 161 7.001602 6 C py
Vector 142 Occ=0.000000D+00 E= 7.154308D-01
MO Center= 9.7D-02, -3.6D-02, 4.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.252627 5 C s 97 -12.032090 4 C s
252 -11.503096 10 C s 155 -9.303906 6 C s
101 -8.754688 4 C s 161 7.929813 6 C py
194 7.703564 8 C s 281 7.666889 11 C s
256 7.036024 10 C s 131 -6.235716 5 C px
Vector 143 Occ=0.000000D+00 E= 7.282178D-01
MO Center= 3.3D-01, 2.1D-01, 2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.134413 10 C s 256 14.590267 10 C s
281 -11.304132 11 C s 198 -10.584450 8 C s
314 -10.381700 12 N s 159 -9.854504 6 C s
257 7.087121 10 C px 259 6.424878 10 C pz
155 -6.353963 6 C s 196 6.329756 8 C py
Vector 144 Occ=0.000000D+00 E= 7.462147D-01
MO Center= -3.4D-01, -6.9D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.400226 10 C s 198 -12.321298 8 C s
97 11.312586 4 C s 310 10.070079 12 N s
159 -9.650851 6 C s 257 8.980587 10 C px
281 -8.777214 11 C s 259 7.902143 10 C pz
130 7.312719 5 C s 314 -6.883006 12 N s
Vector 145 Occ=0.000000D+00 E= 7.524082D-01
MO Center= 1.5D-01, 8.7D-01, 9.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.394172 6 C s 39 9.679873 2 N s
101 8.172433 4 C s 198 -7.189935 8 C s
155 7.016366 6 C s 126 -6.785702 5 C s
281 -6.195144 11 C s 130 5.848075 5 C s
310 5.649871 12 N s 161 -5.222973 6 C py
Vector 146 Occ=0.000000D+00 E= 7.769038D-01
MO Center= 1.2D-01, 8.9D-02, 3.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -6.790031 11 C s 194 6.700057 8 C s
314 5.503167 12 N s 310 -5.115831 12 N s
39 -4.889550 2 N s 227 -4.227968 9 O s
126 3.438105 5 C s 256 -2.938472 10 C s
97 2.877281 4 C s 99 -2.823414 4 C py
Vector 147 Occ=0.000000D+00 E= 7.791880D-01
MO Center= 5.2D-02, 3.6D-01, 3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 23.664847 11 C s 97 -14.049299 4 C s
252 -9.706132 10 C s 155 -9.397331 6 C s
257 8.327543 10 C px 159 -6.920732 6 C s
256 6.803305 10 C s 99 6.382691 4 C py
43 6.060272 2 N s 194 5.860204 8 C s
Vector 148 Occ=0.000000D+00 E= 7.966833D-01
MO Center= -1.5D-01, 3.8D-02, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 13.805575 10 C s 283 12.888477 11 C py
99 10.184614 4 C py 198 8.400279 8 C s
97 -8.323576 4 C s 253 -6.479270 10 C px
282 -5.168500 11 C px 126 -4.996813 5 C s
257 -5.004101 10 C px 255 -4.848948 10 C pz
Vector 149 Occ=0.000000D+00 E= 8.068003D-01
MO Center= 7.9D-01, 9.6D-04, 4.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.343575 6 C s 198 10.244689 8 C s
97 -9.586390 4 C s 253 -9.376548 10 C px
283 9.087633 11 C py 101 -8.904454 4 C s
130 -8.946220 5 C s 161 6.985623 6 C py
195 -6.938626 8 C px 281 6.696008 11 C s
Vector 150 Occ=0.000000D+00 E= 8.368108D-01
MO Center= -7.2D-01, 1.9D+00, -1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.080511 6 C s 101 -7.960339 4 C s
198 -7.706886 8 C s 102 -6.758545 4 C px
130 4.932486 5 C s 44 4.359260 2 N px
43 3.706716 2 N s 161 -3.374521 6 C py
283 2.565517 11 C py 286 2.576267 11 C px
Vector 151 Occ=0.000000D+00 E= 8.456358D-01
MO Center= 3.1D-01, -7.9D-01, 3.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.723432 4 C s 198 10.519050 8 C s
256 -9.258075 10 C s 257 -7.853938 10 C px
103 7.735106 4 C py 314 6.670027 12 N s
131 6.400905 5 C px 133 6.143678 5 C pz
159 -5.800281 6 C s 161 -5.571352 6 C py
Vector 152 Occ=0.000000D+00 E= 8.505712D-01
MO Center= 9.2D-02, -1.2D+00, 2.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.305045 6 C s 198 -7.427469 8 C s
101 -6.547936 4 C s 252 -6.177600 10 C s
130 5.622168 5 C s 254 -5.122392 10 C py
281 4.576696 11 C s 104 -4.329590 4 C pz
227 4.306836 9 O s 196 4.279360 8 C py
Vector 153 Occ=0.000000D+00 E= 8.794857D-01
MO Center= -2.7D-01, -5.6D-01, 1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.508649 4 C s 39 -6.407193 2 N s
310 6.313978 12 N s 252 -6.220186 10 C s
159 6.071633 6 C s 314 -5.925852 12 N s
254 4.391965 10 C py 312 4.307300 12 N py
281 -4.228445 11 C s 101 -4.084863 4 C s
Vector 154 Occ=0.000000D+00 E= 8.833432D-01
MO Center= -4.9D-01, 1.1D+00, -6.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.237023 6 C s 43 14.269027 2 N s
101 -11.017864 4 C s 97 10.061461 4 C s
314 8.266564 12 N s 256 -7.433131 10 C s
14 -5.587375 1 O s 281 -5.534730 11 C s
252 4.536108 10 C s 126 -4.503469 5 C s
Vector 155 Occ=0.000000D+00 E= 8.935478D-01
MO Center= 3.9D-01, 1.6D-01, 2.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.354701 11 C s 126 9.715443 5 C s
97 -9.414073 4 C s 159 -8.909434 6 C s
194 7.750906 8 C s 314 -7.751764 12 N s
155 -7.605135 6 C s 101 7.471552 4 C s
128 -4.409267 5 C py 160 4.427202 6 C px
Vector 156 Occ=0.000000D+00 E= 9.052763D-01
MO Center= 2.4D-01, -2.2D-01, 3.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.011305 12 N s 159 6.122084 6 C s
155 -5.398493 6 C s 126 5.075957 5 C s
196 4.565376 8 C py 256 -4.543400 10 C s
39 -4.258292 2 N s 223 3.971885 9 O s
372 -3.872769 14 O s 343 -3.326469 13 O s
Vector 157 Occ=0.000000D+00 E= 9.399271D-01
MO Center= 2.0D-01, 6.9D-01, 4.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.972700 4 C s 39 -7.840559 2 N s
252 -6.981611 10 C s 283 -6.243572 11 C py
310 5.396762 12 N s 281 -5.005662 11 C s
43 -4.564951 2 N s 100 -4.070420 4 C pz
101 -3.441221 4 C s 68 2.717338 3 O s
Vector 158 Occ=0.000000D+00 E= 9.592972D-01
MO Center= 5.3D-01, -2.1D-01, 6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -18.973672 6 C s 126 17.275760 5 C s
252 -16.885231 10 C s 281 15.531384 11 C s
194 10.052686 8 C s 97 -9.934102 4 C s
128 -7.683974 5 C py 156 7.448799 6 C px
195 -6.091288 8 C px 254 -5.830443 10 C py
Vector 159 Occ=0.000000D+00 E= 9.746145D-01
MO Center= 3.7D-01, 8.5D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.611295 10 C s 155 6.654037 6 C s
126 -5.548786 5 C s 283 4.211780 11 C py
196 -3.859408 8 C py 194 -3.479446 8 C s
72 -3.275850 3 O s 253 -3.023927 10 C px
310 -2.956895 12 N s 158 -2.862621 6 C pz
Vector 160 Occ=0.000000D+00 E= 9.806538D-01
MO Center= 2.1D-01, -2.3D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -15.729875 11 C s 155 14.399456 6 C s
126 -11.727270 5 C s 252 10.806737 10 C s
39 9.247635 2 N s 159 8.572758 6 C s
254 8.525695 10 C py 194 -7.841261 8 C s
100 6.816604 4 C pz 128 6.823587 5 C py
Vector 161 Occ=0.000000D+00 E= 9.933640D-01
MO Center= 1.0D-01, 7.0D-01, 2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.905422 6 C s 198 4.262144 8 C s
256 -4.065867 10 C s 253 -3.797466 10 C px
97 3.704503 4 C s 310 3.354538 12 N s
252 -3.267311 10 C s 195 -3.142185 8 C px
343 -3.134662 13 O s 259 -3.111398 10 C pz
Vector 162 Occ=0.000000D+00 E= 1.034652D+00
MO Center= 2.0D-02, 7.4D-01, -4.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.710496 4 C pz 68 3.253480 3 O s
43 2.982234 2 N s 99 -2.946383 4 C py
281 -2.929329 11 C s 41 -2.823663 2 N py
252 -2.793799 10 C s 10 2.690241 1 O s
314 2.452745 12 N s 42 2.405411 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.045177D+00
MO Center= -2.5D-02, -1.7D+00, 6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.514419 12 N s 343 -5.247375 13 O s
281 4.454432 11 C s 126 4.230797 5 C s
372 -3.011731 14 O s 254 -2.825310 10 C py
312 -2.589289 12 N py 342 2.536227 13 O pz
159 -2.494876 6 C s 198 2.444298 8 C s
Vector 164 Occ=0.000000D+00 E= 1.054242D+00
MO Center= 3.1D-01, 2.2D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.188070 5 C s 252 -4.769187 10 C s
155 -4.594302 6 C s 198 -3.982789 8 C s
227 3.456973 9 O s 195 -3.371931 8 C px
100 -3.282398 4 C pz 156 2.663650 6 C px
223 2.659141 9 O s 256 2.634245 10 C s
Vector 165 Occ=0.000000D+00 E= 1.060246D+00
MO Center= -6.0D-01, 3.8D-01, -7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.403441 6 C s 256 -6.464526 10 C s
281 6.213972 11 C s 257 -5.093742 10 C px
200 -4.723871 8 C py 252 -3.888449 10 C s
198 3.765190 8 C s 101 -3.507936 4 C s
254 -3.525111 10 C py 199 -3.106413 8 C px
Vector 166 Occ=0.000000D+00 E= 1.070821D+00
MO Center= -3.6D-01, 7.2D-01, -5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.522599 10 C s 198 5.843524 8 C s
194 5.176130 8 C s 159 -4.933934 6 C s
253 -4.407711 10 C px 97 -4.342712 4 C s
283 4.235449 11 C py 101 3.990715 4 C s
130 -3.994029 5 C s 281 -3.142046 11 C s
Vector 167 Occ=0.000000D+00 E= 1.076602D+00
MO Center= -2.6D-01, -2.6D-02, -4.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.436934 4 C s 159 -11.588809 6 C s
281 -8.875119 11 C s 133 8.779233 5 C pz
131 8.527951 5 C px 252 8.465316 10 C s
103 8.377324 4 C py 161 -8.347736 6 C py
256 -7.782264 10 C s 314 6.598704 12 N s
Vector 168 Occ=0.000000D+00 E= 1.082595D+00
MO Center= -2.7D-01, 1.7D-01, -6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.828237 2 N s 159 8.948260 6 C s
72 -8.227033 3 O s 101 -7.153338 4 C s
97 5.717940 4 C s 39 5.394525 2 N s
99 -4.929382 4 C py 314 4.897204 12 N s
343 -4.721122 13 O s 281 -4.044535 11 C s
Vector 169 Occ=0.000000D+00 E= 1.084945D+00
MO Center= 3.2D-01, 1.7D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.018421 2 N s 101 -6.823406 4 C s
159 5.964848 6 C s 281 -5.772702 11 C s
99 -4.424304 4 C py 131 -4.340016 5 C px
72 -4.294820 3 O s 103 -4.006995 4 C py
194 4.001146 8 C s 372 -3.914780 14 O s
Vector 170 Occ=0.000000D+00 E= 1.093158D+00
MO Center= 1.5D-01, 2.9D-01, -1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.233614 4 C s 281 -8.121033 11 C s
126 -6.992986 5 C s 159 -5.921934 6 C s
101 5.656885 4 C s 43 -4.494770 2 N s
99 -4.276802 4 C py 155 4.074698 6 C s
128 3.896702 5 C py 131 3.365175 5 C px
Vector 171 Occ=0.000000D+00 E= 1.098956D+00
MO Center= 4.5D-01, -3.5D-01, -3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.253032 10 C s 97 5.645535 4 C s
257 5.437503 10 C px 199 4.977675 8 C px
161 4.780588 6 C py 281 -4.695143 11 C s
259 4.584284 10 C pz 198 -4.311682 8 C s
99 -3.738695 4 C py 200 3.228990 8 C py
Vector 172 Occ=0.000000D+00 E= 1.110068D+00
MO Center= 5.8D-01, -4.7D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.305785 8 C s 43 8.689134 2 N s
14 -7.089187 1 O s 200 6.000877 8 C py
252 5.426042 10 C s 101 -5.248390 4 C s
372 5.258792 14 O s 198 4.900054 8 C s
103 -4.714749 4 C py 130 -4.311947 5 C s
Vector 173 Occ=0.000000D+00 E= 1.118786D+00
MO Center= -8.6D-01, 1.3D+00, -1.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.326072 6 C s 101 -8.711187 4 C s
131 -5.011984 5 C px 104 -4.705062 4 C pz
281 4.571707 11 C s 252 4.483329 10 C s
126 -4.137250 5 C s 97 -3.543610 4 C s
103 -3.397758 4 C py 314 -3.396493 12 N s
Vector 174 Occ=0.000000D+00 E= 1.121216D+00
MO Center= 7.9D-03, -1.8D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.212253 4 C s 159 11.163645 6 C s
194 -9.641523 8 C s 198 8.805103 8 C s
101 -6.759689 4 C s 252 6.608626 10 C s
126 -6.089579 5 C s 130 -5.137316 5 C s
256 -4.433544 10 C s 155 -4.033902 6 C s
Vector 175 Occ=0.000000D+00 E= 1.133192D+00
MO Center= -2.4D-01, 3.1D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.386716 12 N s 126 -5.671179 5 C s
43 -5.159647 2 N s 155 5.084436 6 C s
372 -4.890173 14 O s 194 -4.444584 8 C s
101 4.318917 4 C s 343 -4.276957 13 O s
159 -4.157673 6 C s 161 -4.045209 6 C py
Vector 176 Occ=0.000000D+00 E= 1.145436D+00
MO Center= 1.5D-01, -3.4D-02, -1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.610477 8 C s 14 -9.217161 1 O s
194 7.621464 8 C s 343 -7.614124 13 O s
281 7.368320 11 C s 256 -6.894217 10 C s
101 6.617837 4 C s 130 -6.024630 5 C s
97 -5.776509 4 C s 372 5.150709 14 O s
Vector 177 Occ=0.000000D+00 E= 1.152023D+00
MO Center= 1.6D-01, -7.9D-01, 6.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -8.663616 10 C s 126 8.618287 5 C s
72 5.275025 3 O s 194 4.848825 8 C s
101 -3.979334 4 C s 128 -3.986551 5 C py
159 3.603852 6 C s 14 -3.577146 1 O s
254 -2.981264 10 C py 45 -2.883510 2 N py
Vector 178 Occ=0.000000D+00 E= 1.158489D+00
MO Center= -3.4D-01, -3.9D-01, 4.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -10.438343 8 C s 281 9.597991 11 C s
130 9.508261 5 C s 372 -8.730870 14 O s
343 8.201174 13 O s 14 -7.747967 1 O s
126 -6.200494 5 C s 161 -5.817749 6 C py
315 -5.489888 12 N px 317 -5.265839 12 N pz
Vector 179 Occ=0.000000D+00 E= 1.163819D+00
MO Center= -3.0D-01, 5.4D-01, -3.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.931237 6 C s 126 -9.256532 5 C s
198 -8.681597 8 C s 43 -8.481874 2 N s
130 6.464856 5 C s 72 5.793878 3 O s
281 5.599715 11 C s 101 -5.510684 4 C s
372 5.438226 14 O s 97 5.387238 4 C s
Vector 180 Occ=0.000000D+00 E= 1.175106D+00
MO Center= -6.4D-02, -1.0D+00, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.296419 4 C s 159 -15.141289 6 C s
314 -12.377100 12 N s 198 11.989109 8 C s
252 -7.475915 10 C s 343 6.667761 13 O s
43 -6.372978 2 N s 130 -6.276647 5 C s
133 5.783015 5 C pz 131 5.023661 5 C px
Vector 181 Occ=0.000000D+00 E= 1.178683D+00
MO Center= -2.0D-01, 1.2D+00, -3.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.029559 2 N s 159 10.616945 6 C s
72 -9.465230 3 O s 101 -8.220749 4 C s
97 7.508349 4 C s 126 -7.478419 5 C s
130 -7.366966 5 C s 103 -7.313099 4 C py
194 -7.227241 8 C s 45 6.418739 2 N py
Vector 182 Occ=0.000000D+00 E= 1.189755D+00
MO Center= 4.6D-01, -8.7D-01, 3.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -7.925790 10 C s 159 7.619359 6 C s
257 -7.446167 10 C px 126 -5.393171 5 C s
198 5.050364 8 C s 201 -4.928386 8 C pz
200 -4.689753 8 C py 14 -4.459502 1 O s
281 -3.776687 11 C s 45 -3.636468 2 N py
Vector 183 Occ=0.000000D+00 E= 1.203535D+00
MO Center= 1.1D+00, -5.8D-01, 7.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.079026 6 C s 256 -13.612005 10 C s
200 -9.823416 8 C py 257 -8.738832 10 C px
201 -5.908998 8 C pz 101 -5.463773 4 C s
199 -5.348721 8 C px 72 -5.229405 3 O s
155 -5.196678 6 C s 161 -5.050191 6 C py
Vector 184 Occ=0.000000D+00 E= 1.207710D+00
MO Center= 1.1D-01, -5.4D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.675715 12 N s 256 -12.272812 10 C s
252 11.467455 10 C s 200 -9.003455 8 C py
194 -7.965908 8 C s 257 -7.797164 10 C px
259 -7.123584 10 C pz 161 -7.030100 6 C py
101 6.994804 4 C s 368 6.916176 14 O s
Vector 185 Occ=0.000000D+00 E= 1.209996D+00
MO Center= 4.4D-01, 3.9D-02, 5.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.262479 8 C s 281 9.704925 11 C s
198 -6.946647 8 C s 126 -6.824700 5 C s
256 6.603853 10 C s 99 6.493415 4 C py
223 -6.073877 9 O s 97 -5.816464 4 C s
257 5.157465 10 C px 200 4.724001 8 C py
Vector 186 Occ=0.000000D+00 E= 1.216532D+00
MO Center= 7.9D-02, 6.9D-01, -5.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -10.576288 8 C s 97 9.914360 4 C s
155 8.768757 6 C s 159 -6.716145 6 C s
256 6.433982 10 C s 257 5.499828 10 C px
200 5.246629 8 C py 14 4.663118 1 O s
161 4.610087 6 C py 130 -4.158558 5 C s
Vector 187 Occ=0.000000D+00 E= 1.230243D+00
MO Center= 3.1D-02, 8.2D-01, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.367930 4 C s 198 8.372286 8 C s
159 7.977349 6 C s 281 -6.673875 11 C s
256 -6.241128 10 C s 126 5.865745 5 C s
283 -4.596927 11 C py 130 -4.508187 5 C s
194 -4.339794 8 C s 257 -4.200167 10 C px
Vector 188 Occ=0.000000D+00 E= 1.236579D+00
MO Center= 1.8D-01, -1.4D-01, 3.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.348757 1 O s 198 -6.942244 8 C s
45 6.514196 2 N py 72 -6.053332 3 O s
195 5.064166 8 C px 223 -4.893202 9 O s
256 4.682699 10 C s 314 -4.615508 12 N s
155 4.315495 6 C s 252 4.266498 10 C s
Vector 189 Occ=0.000000D+00 E= 1.247914D+00
MO Center= -1.8D-01, -8.6D-03, -4.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.586189 8 C s 159 -13.129557 6 C s
72 10.696778 3 O s 283 10.489994 11 C py
130 -9.571773 5 C s 252 9.586040 10 C s
314 -9.476836 12 N s 194 -9.122293 8 C s
161 8.899333 6 C py 14 -8.485676 1 O s
Vector 190 Occ=0.000000D+00 E= 1.260736D+00
MO Center= 1.1D-01, 5.6D-01, 3.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.389682 5 C s 155 -16.430366 6 C s
281 14.205884 11 C s 43 -13.168691 2 N s
252 -8.423219 10 C s 128 -5.927256 5 C py
14 5.421041 1 O s 198 5.412651 8 C s
72 4.718423 3 O s 103 4.413573 4 C py
Vector 191 Occ=0.000000D+00 E= 1.272492D+00
MO Center= 2.1D-02, 3.1D-01, 1.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.149316 13 O s 126 -7.399206 5 C s
194 -7.207897 8 C s 155 6.352298 6 C s
198 -6.197099 8 C s 372 -6.153442 14 O s
14 5.155805 1 O s 43 -5.140727 2 N s
252 4.952860 10 C s 317 -4.801854 12 N pz
Vector 192 Occ=0.000000D+00 E= 1.282746D+00
MO Center= -7.7D-01, -8.2D-01, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.463243 14 O s 343 -12.758086 13 O s
317 10.384581 12 N pz 315 9.698599 12 N px
10 -9.604313 1 O s 159 9.199016 6 C s
14 8.446747 1 O s 368 -8.396585 14 O s
259 -8.045869 10 C pz 256 -7.766486 10 C s
Vector 193 Occ=0.000000D+00 E= 1.293956D+00
MO Center= -4.9D-02, 1.4D+00, -2.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 16.924678 10 C s 72 -13.077451 3 O s
68 9.088655 3 O s 45 8.762994 2 N py
103 -7.186386 4 C py 343 7.089253 13 O s
14 6.897764 1 O s 97 6.814891 4 C s
101 -6.298896 4 C s 281 -6.143727 11 C s
Vector 194 Occ=0.000000D+00 E= 1.297293D+00
MO Center= -1.3D-01, -8.3D-01, 1.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.854895 12 N s 43 8.776830 2 N s
343 -8.346246 13 O s 159 7.103049 6 C s
256 -6.920132 10 C s 339 6.218019 13 O s
252 -5.627957 10 C s 259 -5.123744 10 C pz
310 -5.138159 12 N s 101 -4.785030 4 C s
Vector 195 Occ=0.000000D+00 E= 1.312666D+00
MO Center= 1.6D-01, -1.1D-01, 3.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 20.019546 11 C s 97 -16.242814 4 C s
252 -15.374673 10 C s 155 -12.797179 6 C s
72 -10.555258 3 O s 195 -10.186591 8 C px
126 10.009852 5 C s 223 8.738718 9 O s
314 8.532183 12 N s 343 -8.264446 13 O s
Vector 196 Occ=0.000000D+00 E= 1.323921D+00
MO Center= 1.2D-01, 5.4D-01, 2.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.276246 6 C s 155 -9.588026 6 C s
101 -8.505328 4 C s 43 7.987310 2 N s
314 7.972352 12 N s 97 -6.829070 4 C s
72 -6.630770 3 O s 194 6.224552 8 C s
281 -5.802269 11 C s 195 -4.939151 8 C px
Vector 197 Occ=0.000000D+00 E= 1.334039D+00
MO Center= -1.1D-01, -5.2D-01, 1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.005047 8 C s 126 13.958324 5 C s
97 -12.252868 4 C s 130 -11.951059 5 C s
252 10.914353 10 C s 372 10.183713 14 O s
43 9.857229 2 N s 256 -8.542852 10 C s
159 8.401778 6 C s 343 -7.893844 13 O s
Vector 198 Occ=0.000000D+00 E= 1.339716D+00
MO Center= 3.9D-01, 5.2D-01, 3.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.599623 11 C s 126 -7.154624 5 C s
194 -7.002112 8 C s 198 5.738337 8 C s
372 5.589617 14 O s 223 5.289377 9 O s
43 4.308345 2 N s 130 -4.137444 5 C s
196 3.969145 8 C py 343 -3.789067 13 O s
Vector 199 Occ=0.000000D+00 E= 1.343417D+00
MO Center= 1.6D-01, 4.2D-01, 2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 12.474675 13 O s 256 11.471696 10 C s
72 -10.219845 3 O s 101 -9.652366 4 C s
257 9.497537 10 C px 103 -9.425132 4 C py
259 8.919112 10 C pz 372 -8.785658 14 O s
161 8.608743 6 C py 315 -8.215871 12 N px
Vector 200 Occ=0.000000D+00 E= 1.367013D+00
MO Center= 3.4D-03, 1.7D-01, 1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -21.016697 11 C s 97 20.084803 4 C s
99 -9.306381 4 C py 314 9.112025 12 N s
283 -7.487147 11 C py 343 -6.649992 13 O s
198 5.539971 8 C s 252 5.262580 10 C s
339 5.209719 13 O s 155 -4.953913 6 C s
Vector 201 Occ=0.000000D+00 E= 1.377090D+00
MO Center= 1.5D-01, 4.4D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.530194 6 C s 97 -9.621383 4 C s
101 7.183906 4 C s 159 -7.113424 6 C s
100 -5.909672 4 C pz 127 -5.627531 5 C px
129 -4.533604 5 C pz 314 -4.381299 12 N s
98 -4.251039 4 C px 194 -3.920757 8 C s
Vector 202 Occ=0.000000D+00 E= 1.383471D+00
MO Center= 5.2D-01, -4.0D-01, 3.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.780713 6 C s 97 12.346509 4 C s
126 -10.573103 5 C s 196 -7.002512 8 C py
43 -5.352822 2 N s 72 4.938533 3 O s
128 4.329498 5 C py 157 -4.074254 6 C py
158 -3.537968 6 C pz 259 -3.541335 10 C pz
Vector 203 Occ=0.000000D+00 E= 1.404423D+00
MO Center= 1.2D-01, 5.0D-01, 9.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.568829 4 C s 159 9.840926 6 C s
281 -9.779344 11 C s 253 -6.237860 10 C px
314 6.211016 12 N s 283 6.100103 11 C py
157 -5.810657 6 C py 43 -5.477944 2 N s
256 -5.360898 10 C s 196 -5.182336 8 C py
Vector 204 Occ=0.000000D+00 E= 1.421223D+00
MO Center= 6.3D-01, 2.4D-01, 4.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.381516 6 C s 194 -11.612050 8 C s
196 -8.189899 8 C py 281 8.210855 11 C s
43 6.339593 2 N s 126 -6.351776 5 C s
198 6.188110 8 C s 223 -5.620589 9 O s
256 -5.283675 10 C s 157 -5.194990 6 C py
Vector 205 Occ=0.000000D+00 E= 1.448803D+00
MO Center= 3.2D-01, 5.6D-02, 3.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 24.500766 10 C s 281 -18.844408 11 C s
194 -13.362179 8 C s 97 11.029383 4 C s
126 -8.468656 5 C s 159 6.653750 6 C s
155 6.178143 6 C s 310 -4.397580 12 N s
132 4.286982 5 C py 282 -4.044267 11 C px
Vector 206 Occ=0.000000D+00 E= 1.463234D+00
MO Center= 1.9D-01, 4.8D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.267759 4 C s 155 11.649317 6 C s
281 -8.335459 11 C s 159 -7.380295 6 C s
126 -6.386119 5 C s 101 6.145785 4 C s
314 -5.516476 12 N s 252 5.092672 10 C s
310 4.474114 12 N s 39 -3.960502 2 N s
Vector 207 Occ=0.000000D+00 E= 1.474856D+00
MO Center= -4.4D-01, 5.6D-01, -5.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.848211 6 C s 101 -7.974099 4 C s
97 7.688468 4 C s 39 -5.777852 2 N s
314 -5.446673 12 N s 103 -4.969813 4 C py
343 4.909636 13 O s 281 -4.420684 11 C s
194 -4.202892 8 C s 155 -4.149480 6 C s
Vector 208 Occ=0.000000D+00 E= 1.491289D+00
MO Center= 1.4D-01, 6.3D-01, 1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -17.924872 11 C s 97 16.847670 4 C s
252 14.420744 10 C s 155 13.994545 6 C s
126 -12.694817 5 C s 194 -11.047597 8 C s
43 -7.258513 2 N s 99 -5.965177 4 C py
195 5.527365 8 C px 223 -5.344007 9 O s
Vector 209 Occ=0.000000D+00 E= 1.498639D+00
MO Center= 1.7D-02, 7.1D-01, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 6.458818 11 C py 99 5.825517 4 C py
97 -5.494662 4 C s 126 -4.885751 5 C s
252 4.869200 10 C s 253 -4.282760 10 C px
161 4.229067 6 C py 132 -3.877982 5 C py
310 -3.873152 12 N s 155 3.573264 6 C s
Vector 210 Occ=0.000000D+00 E= 1.511915D+00
MO Center= -5.6D-01, 5.1D-01, -6.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 14.891919 11 C s 97 -7.264769 4 C s
252 -6.978675 10 C s 99 3.629697 4 C py
198 3.030545 8 C s 43 2.984142 2 N s
100 2.732136 4 C pz 130 -2.740417 5 C s
39 2.694703 2 N s 254 -2.520229 10 C py
Vector 211 Occ=0.000000D+00 E= 1.527281D+00
MO Center= -1.9D-04, -2.9D-02, 1.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.765031 5 C s 155 -7.970307 6 C s
97 -6.823705 4 C s 223 6.234785 9 O s
198 6.031350 8 C s 130 -4.048821 5 C s
195 -4.056173 8 C px 43 3.486003 2 N s
132 3.473448 5 C py 103 -3.204749 4 C py
Vector 212 Occ=0.000000D+00 E= 1.546779D+00
MO Center= -2.9D-01, -8.5D-01, 2.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.494602 4 C s 283 -9.063801 11 C py
159 -8.896886 6 C s 155 7.132684 6 C s
99 -6.373147 4 C py 198 -5.867533 8 C s
39 -5.235262 2 N s 100 -4.970972 4 C pz
253 4.875245 10 C px 194 -4.828944 8 C s
Vector 213 Occ=0.000000D+00 E= 1.579357D+00
MO Center= 4.8D-01, 7.2D-01, 6.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.288482 5 C s 198 6.232931 8 C s
314 -3.837858 12 N s 101 3.382520 4 C s
281 3.139459 11 C s 257 -2.888540 10 C px
132 2.848782 5 C py 390 -2.768063 15 H s
194 2.749642 8 C s 160 2.660651 6 C px
Vector 214 Occ=0.000000D+00 E= 1.598167D+00
MO Center= 5.0D-01, -1.5D-01, 4.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.642784 6 C s 194 -10.788821 8 C s
126 -9.624217 5 C s 196 -4.637985 8 C py
39 4.168730 2 N s 157 -4.007858 6 C py
254 3.985336 10 C py 281 -3.359290 11 C s
314 2.908190 12 N s 160 -2.869257 6 C px
Vector 215 Occ=0.000000D+00 E= 1.621497D+00
MO Center= 1.3D-01, 8.1D-01, 4.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.586883 6 C s 281 -6.229758 11 C s
252 5.894234 10 C s 256 -3.894734 10 C s
101 -3.690722 4 C s 254 3.651370 10 C py
194 -3.534705 8 C s 310 3.415840 12 N s
223 -3.329707 9 O s 195 3.196071 8 C px
Vector 216 Occ=0.000000D+00 E= 1.669078D+00
MO Center= -5.3D-01, 7.1D-01, -6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.430460 2 N s 198 -3.317904 8 C s
194 3.052820 8 C s 159 2.833230 6 C s
41 -2.519910 2 N py 130 2.474095 5 C s
254 -2.372894 10 C py 100 2.329671 4 C pz
103 -2.203895 4 C py 101 -2.120555 4 C s
Vector 217 Occ=0.000000D+00 E= 1.678860D+00
MO Center= 1.1D+00, -4.1D-01, 7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.504533 6 C s 200 -4.022931 8 C py
256 -3.818146 10 C s 257 -3.349062 10 C px
281 -3.219285 11 C s 253 3.155923 10 C px
314 -2.965366 12 N s 39 2.729463 2 N s
170 -2.727651 6 C dxy 198 -2.736190 8 C s
Vector 218 Occ=0.000000D+00 E= 1.697468D+00
MO Center= 3.0D-01, -6.3D-01, 2.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 12.098859 11 C s 310 -9.939489 12 N s
155 -9.069427 6 C s 126 8.830730 5 C s
39 -8.014827 2 N s 254 -7.443716 10 C py
194 7.320827 8 C s 312 -5.370294 12 N py
100 -3.889843 4 C pz 252 -3.905228 10 C s
Vector 219 Occ=0.000000D+00 E= 1.702255D+00
MO Center= 1.3D-01, 3.1D-01, -6.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.590192 11 C s 42 3.571267 2 N pz
39 3.511406 2 N s 99 -3.238436 4 C py
159 3.089515 6 C s 155 3.004732 6 C s
101 -2.841159 4 C s 103 -2.712340 4 C py
131 -2.379876 5 C px 161 2.225346 6 C py
Vector 220 Occ=0.000000D+00 E= 1.729104D+00
MO Center= -1.4D-01, -8.2D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.231956 11 C py 99 5.981489 4 C py
97 -5.136009 4 C s 281 4.173571 11 C s
196 -3.922086 8 C py 198 -3.544590 8 C s
253 -3.338334 10 C px 310 -3.184187 12 N s
223 -3.027135 9 O s 252 2.752673 10 C s
Vector 221 Occ=0.000000D+00 E= 1.755197D+00
MO Center= 3.0D-01, -3.0D-01, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.274399 6 C s 101 -4.101130 4 C s
41 -3.420892 2 N py 310 3.291666 12 N s
100 3.230391 4 C pz 103 -3.132225 4 C py
194 -3.137427 8 C s 126 -2.579523 5 C s
252 2.502155 10 C s 68 2.051244 3 O s
Vector 222 Occ=0.000000D+00 E= 1.791293D+00
MO Center= 1.2D-01, -1.4D+00, 5.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -3.840546 14 O s 310 3.794112 12 N s
311 -3.677305 12 N px 313 -3.621286 12 N pz
339 3.208693 13 O s 252 3.056581 10 C s
39 2.858360 2 N s 281 -2.729093 11 C s
43 -2.690642 2 N s 314 -2.575844 12 N s
Vector 223 Occ=0.000000D+00 E= 1.806008D+00
MO Center= -5.5D-01, 9.3D-01, -5.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.168337 2 N pz 10 4.111441 1 O s
99 -3.815268 4 C py 281 -3.682972 11 C s
126 -3.555592 5 C s 155 3.296721 6 C s
43 3.046116 2 N s 41 2.970532 2 N py
68 -2.799718 3 O s 40 2.365841 2 N px
Vector 224 Occ=0.000000D+00 E= 1.821351D+00
MO Center= -5.7D-01, 4.8D-01, -7.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.254277 2 N py 68 -3.995475 3 O s
252 3.854416 10 C s 43 -3.274213 2 N s
42 2.770898 2 N pz 10 2.672837 1 O s
101 2.323019 4 C s 14 2.096125 1 O s
100 -1.977204 4 C pz 159 -1.898871 6 C s
Vector 225 Occ=0.000000D+00 E= 1.839043D+00
MO Center= -2.3D-01, 1.0D+00, -2.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.392836 12 N s 256 -5.717485 10 C s
126 -5.117104 5 C s 310 -5.002405 12 N s
97 -4.342014 4 C s 155 3.832868 6 C s
39 3.665494 2 N s 198 3.144652 8 C s
142 -2.868802 5 C dxz 257 -2.760265 10 C px
Vector 226 Occ=0.000000D+00 E= 1.846395D+00
MO Center= -2.4D-01, -3.1D-01, -9.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.061885 2 N s 43 -7.072572 2 N s
310 6.632879 12 N s 314 -6.489413 12 N s
159 -6.353655 6 C s 256 5.793540 10 C s
101 3.890422 4 C s 283 3.755207 11 C py
97 -3.349325 4 C s 198 -3.365381 8 C s
Vector 227 Occ=0.000000D+00 E= 1.876871D+00
MO Center= 1.1D-01, 1.4D-01, 4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.483431 2 N s 310 -4.944745 12 N s
155 -3.656050 6 C s 43 -3.159572 2 N s
159 -3.090508 6 C s 172 -2.829598 6 C dyy
339 2.781591 13 O s 194 -2.766901 8 C s
101 2.588539 4 C s 142 2.599511 5 C dxz
Vector 228 Occ=0.000000D+00 E= 1.884337D+00
MO Center= -5.6D-01, 1.3D-01, -3.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.497733 12 N s 99 -6.341064 4 C py
283 -6.263980 11 C py 97 5.894741 4 C s
281 -5.276261 11 C s 314 -4.945438 12 N s
159 -4.471449 6 C s 256 4.108700 10 C s
155 4.052630 6 C s 39 2.555993 2 N s
Vector 229 Occ=0.000000D+00 E= 1.898605D+00
MO Center= 1.0D-01, -4.9D-01, 6.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 5.325944 11 C py 97 -4.754284 4 C s
310 4.258934 12 N s 252 3.712473 10 C s
198 -3.441069 8 C s 99 3.001066 4 C py
39 2.751296 2 N s 130 2.759793 5 C s
115 2.259784 4 C dyz 372 -2.232264 14 O s
Vector 230 Occ=0.000000D+00 E= 1.911087D+00
MO Center= 1.4D-01, 6.0D-02, -3.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.092122 2 N s 310 -5.781877 12 N s
256 -4.941560 10 C s 314 4.784620 12 N s
161 -3.531733 6 C py 257 -3.546388 10 C px
200 -3.146283 8 C py 43 -3.075170 2 N s
223 2.735114 9 O s 101 2.636353 4 C s
Vector 231 Occ=0.000000D+00 E= 1.939164D+00
MO Center= -1.8D-01, 7.7D-01, -2.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.883415 2 N s 97 -5.225378 4 C s
314 -4.849172 12 N s 115 -3.554890 4 C dyz
252 3.502297 10 C s 310 3.325208 12 N s
389 3.268129 15 H s 144 -2.952068 5 C dyz
112 -2.930875 4 C dxy 256 2.881669 10 C s
Vector 232 Occ=0.000000D+00 E= 1.957463D+00
MO Center= -5.3D-02, 1.1D-01, 2.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.803893 4 C s 283 -7.663951 11 C py
99 -5.710173 4 C py 281 -4.199552 11 C s
253 3.937762 10 C px 43 -3.290960 2 N s
143 3.253832 5 C dyy 155 3.174764 6 C s
389 -2.816874 15 H s 126 -2.729322 5 C s
Vector 233 Occ=0.000000D+00 E= 2.076211D+00
MO Center= 5.1D-01, -1.3D+00, 6.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.528028 12 N s 198 -3.692527 8 C s
298 3.346746 11 C dyy 194 -2.790348 8 C s
253 2.685699 10 C px 130 2.523849 5 C s
248 -2.426356 10 C s 266 -2.357144 10 C dxx
223 -2.268217 9 O s 211 2.255781 8 C dyy
Vector 234 Occ=0.000000D+00 E= 2.089096D+00
MO Center= 5.9D-01, 4.1D-02, 1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.755560 2 N s 122 3.824959 5 C s
298 3.735428 11 C dyy 143 3.463226 5 C dyy
151 -3.280720 6 C s 93 -3.110552 4 C s
169 -3.076737 6 C dxx 389 -2.744831 15 H s
176 2.689575 7 H s 172 -2.443026 6 C dyy
Vector 235 Occ=0.000000D+00 E= 2.100039D+00
MO Center= -6.4D-01, 1.4D+00, -1.0D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.630197 11 C s 252 -6.572328 10 C s
126 6.045692 5 C s 97 -5.113087 4 C s
194 4.542535 8 C s 155 -3.969888 6 C s
310 -3.495845 12 N s 198 3.054742 8 C s
254 -3.023531 10 C py 176 -2.852050 7 H s
Vector 236 Occ=0.000000D+00 E= 2.123304D+00
MO Center= 7.0D-03, -1.5D+00, 3.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.739737 10 C s 281 -4.088078 11 C s
254 3.103219 10 C py 194 -3.071060 8 C s
126 -2.429564 5 C s 97 2.254932 4 C s
155 2.216664 6 C s 39 1.931408 2 N s
314 1.919490 12 N s 198 1.857955 8 C s
Vector 237 Occ=0.000000D+00 E= 2.215117D+00
MO Center= -3.6D-01, -1.5D-01, -1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 8.054422 10 C s 198 -7.177255 8 C s
257 5.145844 10 C px 143 4.743459 5 C dyy
389 -4.680884 15 H s 310 4.499309 12 N s
259 4.107661 10 C pz 130 3.562676 5 C s
287 -3.404351 11 C py 200 3.353388 8 C py
Vector 238 Occ=0.000000D+00 E= 2.243745D+00
MO Center= -9.2D-02, 2.2D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 6.384385 7 H s 143 6.151287 5 C dyy
389 -5.440085 15 H s 171 -5.228229 6 C dxz
281 4.783032 11 C s 151 -4.734086 6 C s
122 4.449915 5 C s 169 -4.275624 6 C dxx
310 -4.095378 12 N s 174 -3.375467 6 C dzz
Vector 239 Occ=0.000000D+00 E= 2.287959D+00
MO Center= -4.0D-01, 1.8D-01, -3.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.858612 7 H s 389 -3.594402 15 H s
314 -3.535560 12 N s 155 3.483275 6 C s
143 3.439160 5 C dyy 171 -3.208891 6 C dxz
126 -3.006516 5 C s 169 -2.629533 6 C dxx
151 -2.437441 6 C s 194 -2.316041 8 C s
Vector 240 Occ=0.000000D+00 E= 2.314031D+00
MO Center= -4.5D-01, -1.7D-01, -2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.912064 2 N s 143 -2.347044 5 C dyy
114 2.207759 4 C dyy 122 -2.185271 5 C s
93 2.161619 4 C s 298 -2.170140 11 C dyy
248 2.070027 10 C s 296 2.073728 11 C dxy
151 2.031493 6 C s 389 1.965492 15 H s
Vector 241 Occ=0.000000D+00 E= 2.381864D+00
MO Center= 1.5D-01, -8.1D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -3.724038 12 N s 298 3.697959 11 C dyy
195 -3.333453 8 C px 283 3.250180 11 C py
159 3.209534 6 C s 99 3.000874 4 C py
266 -3.003420 10 C dxx 97 -2.983904 4 C s
281 2.889448 11 C s 93 -2.421577 4 C s
Vector 242 Occ=0.000000D+00 E= 2.426212D+00
MO Center= 2.5D-01, -1.8D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.860542 6 C s 176 6.033697 7 H s
389 -5.382939 15 H s 170 -5.046031 6 C dxy
298 -4.977734 11 C dyy 126 -4.776581 5 C s
171 -4.682791 6 C dxz 209 -4.617081 8 C dxy
39 4.544884 2 N s 143 4.402778 5 C dyy
Vector 243 Occ=0.000000D+00 E= 2.495470D+00
MO Center= -2.8D-01, -1.2D+00, 1.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 5.904266 12 N s 314 -5.728978 12 N s
368 -5.019056 14 O s 339 -4.900686 13 O s
68 -3.697137 3 O s 223 -3.649661 9 O s
39 2.572095 2 N s 194 2.455026 8 C s
252 2.455639 10 C s 312 -2.257330 12 N py
Vector 244 Occ=0.000000D+00 E= 2.509677D+00
MO Center= -5.2D-01, 1.3D+00, -8.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.214902 2 N s 68 -6.515907 3 O s
10 -4.634382 1 O s 310 -4.583718 12 N s
97 -3.800683 4 C s 281 3.783559 11 C s
101 -3.588827 4 C s 70 3.446831 3 O py
159 3.398304 6 C s 43 -3.083106 2 N s
Vector 245 Occ=0.000000D+00 E= 2.519642D+00
MO Center= -5.8D-02, 9.2D-01, -3.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.287096 7 H s 39 3.037458 2 N s
143 2.766541 5 C dyy 126 2.749890 5 C s
389 -2.706589 15 H s 252 -2.678087 10 C s
10 -2.542539 1 O s 113 -2.550420 4 C dxz
170 -2.530895 6 C dxy 171 -2.491816 6 C dxz
Vector 246 Occ=0.000000D+00 E= 2.536885D+00
MO Center= 7.0D-01, -9.5D-01, 4.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.286103 6 C s 368 -5.295618 14 O s
256 -5.252466 10 C s 223 4.902597 9 O s
155 -4.504812 6 C s 209 4.151274 8 C dxy
257 -3.599636 10 C px 200 -3.306628 8 C py
170 3.141671 6 C dxy 389 3.028269 15 H s
Vector 247 Occ=0.000000D+00 E= 2.560011D+00
MO Center= 1.6D-01, -1.2D+00, 2.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.192963 13 O s 223 -6.062251 9 O s
10 5.308193 1 O s 281 -4.988643 11 C s
313 -4.773172 12 N pz 195 4.157854 8 C px
97 4.134625 4 C s 155 4.121891 6 C s
368 -4.033490 14 O s 99 -3.768472 4 C py
Vector 248 Occ=0.000000D+00 E= 2.571819D+00
MO Center= -7.1D-01, 8.9D-01, -1.1D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.263712 1 O s 159 6.668366 6 C s
68 -5.955657 3 O s 41 5.744309 2 N py
101 -4.608763 4 C s 42 4.281897 2 N pz
339 -3.886939 13 O s 13 3.543462 1 O pz
99 -3.452915 4 C py 72 -3.272307 3 O s
Vector 249 Occ=0.000000D+00 E= 2.598095D+00
MO Center= 7.0D-01, -1.3D+00, 4.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.479515 9 O s 159 -6.652877 6 C s
256 3.827769 10 C s 368 -3.779472 14 O s
194 -3.532200 8 C s 101 3.426114 4 C s
190 -3.366900 8 C s 200 3.140020 8 C py
252 -3.132312 10 C s 225 2.882287 9 O py
Vector 250 Occ=0.000000D+00 E= 2.681871D+00
MO Center= -1.9D-01, -1.6D+00, 4.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.377728 12 N s 97 3.398366 4 C s
281 -3.206074 11 C s 343 -2.937510 13 O s
43 -2.759117 2 N s 372 -2.760127 14 O s
326 2.440647 12 N dxz 256 -2.359189 10 C s
368 2.281878 14 O s 14 2.067302 1 O s
Vector 251 Occ=0.000000D+00 E= 2.689316D+00
MO Center= -7.6D-01, 1.8D+00, -1.2D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.797274 2 N s 314 3.671126 12 N s
57 3.404526 2 N dyz 14 -3.088141 1 O s
72 -2.616668 3 O s 68 2.010302 3 O s
343 -1.947601 13 O s 256 -1.923796 10 C s
259 -1.840988 10 C pz 54 1.817613 2 N dxy
Vector 252 Occ=0.000000D+00 E= 2.748023D+00
MO Center= 5.9D-01, 3.2D-01, 7.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.858161 8 C s 130 -3.855879 5 C s
252 3.232253 10 C s 283 3.179353 11 C py
97 -2.802018 4 C s 39 2.332344 2 N s
310 -2.328913 12 N s 99 1.980943 4 C py
372 1.877907 14 O s 101 1.711959 4 C s
Vector 253 Occ=0.000000D+00 E= 2.825406D+00
MO Center= 6.9D-01, 6.1D-01, 6.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.078232 2 N s 97 -2.591832 4 C s
223 2.214154 9 O s 159 -2.050521 6 C s
310 -1.909364 12 N s 283 1.799688 11 C py
314 -1.782098 12 N s 389 -1.787244 15 H s
101 1.556862 4 C s 196 1.507891 8 C py
Vector 254 Occ=0.000000D+00 E= 2.862887D+00
MO Center= 7.8D-01, 1.3D+00, 9.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.335291 7 H s 223 -3.929599 9 O s
155 3.750495 6 C s 97 -3.512769 4 C s
389 2.964330 15 H s 195 2.916517 8 C px
283 2.890523 11 C py 99 2.378241 4 C py
196 -2.293866 8 C py 156 -2.280440 6 C px
Vector 255 Occ=0.000000D+00 E= 2.912075D+00
MO Center= 6.7D-01, 4.5D-01, 6.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.238099 5 C s 155 -5.693020 6 C s
128 -3.663313 5 C py 156 2.599051 6 C px
389 2.311788 15 H s 97 -2.190838 4 C s
252 -2.071904 10 C s 198 -1.964098 8 C s
158 1.910862 6 C pz 130 1.881748 5 C s
Vector 256 Occ=0.000000D+00 E= 2.934199D+00
MO Center= -8.5D-02, 1.4D-01, -1.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -4.855533 11 C s 155 4.677462 6 C s
126 -3.060505 5 C s 99 -2.353605 4 C py
176 2.284339 7 H s 389 -2.275730 15 H s
143 2.198724 5 C dyy 161 2.079590 6 C py
151 -2.029867 6 C s 223 -1.962898 9 O s
Vector 257 Occ=0.000000D+00 E= 2.948201D+00
MO Center= 4.9D-01, 2.8D-01, 4.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.410101 6 C s 314 2.996808 12 N s
126 -2.779327 5 C s 156 -1.789920 6 C px
223 -1.748205 9 O s 176 1.731710 7 H s
158 -1.648514 6 C pz 159 -1.620994 6 C s
101 1.499135 4 C s 195 1.415535 8 C px
Vector 258 Occ=0.000000D+00 E= 2.976173D+00
MO Center= 5.9D-01, 3.5D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.068158 6 C s 256 4.630050 10 C s
159 -4.414265 6 C s 126 -3.670495 5 C s
200 2.611762 8 C py 252 2.449258 10 C s
194 -2.411636 8 C s 287 -2.419279 11 C py
389 -2.412262 15 H s 161 2.315831 6 C py
Vector 259 Occ=0.000000D+00 E= 3.049448D+00
MO Center= -4.1D-02, 1.6D-01, 1.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.489574 5 C s 314 1.832458 12 N s
155 -1.751367 6 C s 252 -1.640633 10 C s
343 -1.570314 13 O s 122 -1.444431 5 C s
41 1.332508 2 N py 159 -1.276869 6 C s
68 -1.250986 3 O s 389 1.247055 15 H s
Vector 260 Occ=0.000000D+00 E= 3.080657D+00
MO Center= 4.5D-01, 4.9D-01, 4.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.979573 5 C s 155 -4.470915 6 C s
198 3.379213 8 C s 314 3.192545 12 N s
43 3.077410 2 N s 128 -2.541599 5 C py
10 2.299783 1 O s 97 -2.311151 4 C s
310 -2.043514 12 N s 122 -2.007220 5 C s
Vector 261 Occ=0.000000D+00 E= 3.098958D+00
MO Center= 3.8D-01, 5.3D-01, 3.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.443160 10 C s 159 3.400110 6 C s
155 2.737299 6 C s 39 2.188572 2 N s
281 -2.163868 11 C s 101 -1.993341 4 C s
14 -1.770125 1 O s 10 1.711941 1 O s
368 1.580100 14 O s 99 -1.536664 4 C py
Vector 262 Occ=0.000000D+00 E= 3.132842D+00
MO Center= -1.3D-01, 2.1D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.406802 6 C s 101 3.231981 4 C s
43 -2.917678 2 N s 14 2.841399 1 O s
97 -2.777586 4 C s 372 2.374560 14 O s
155 1.927363 6 C s 10 -1.887822 1 O s
267 1.881032 10 C dxy 277 1.704734 11 C s
Vector 263 Occ=0.000000D+00 E= 3.149318D+00
MO Center= 5.6D-01, -1.5D-01, 3.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.080728 9 O s 198 6.274291 8 C s
155 -6.111356 6 C s 126 4.652680 5 C s
372 3.996237 14 O s 130 -3.806741 5 C s
101 2.881095 4 C s 194 2.838582 8 C s
195 -2.777009 8 C px 159 -2.762271 6 C s
Vector 264 Occ=0.000000D+00 E= 3.163049D+00
MO Center= 5.2D-01, -9.0D-01, 6.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.679504 12 N s 343 -6.202610 13 O s
339 5.797452 13 O s 223 4.778516 9 O s
198 3.977252 8 C s 126 3.446775 5 C s
256 -2.828531 10 C s 281 2.803887 11 C s
101 2.472836 4 C s 155 -2.483733 6 C s
Vector 265 Occ=0.000000D+00 E= 3.179866D+00
MO Center= -7.2D-02, 4.4D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.796034 6 C s 314 -3.687873 12 N s
126 -3.065000 5 C s 194 -2.670354 8 C s
283 -2.603455 11 C py 368 -2.329049 14 O s
372 2.244971 14 O s 72 2.233234 3 O s
128 1.808486 5 C py 99 -1.785834 4 C py
Vector 266 Occ=0.000000D+00 E= 3.209216D+00
MO Center= -2.1D-01, 1.5D-01, -3.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.170263 2 N s 72 -7.491211 3 O s
101 -6.734503 4 C s 314 -5.401207 12 N s
103 -5.371596 4 C py 368 -5.192374 14 O s
68 5.155521 3 O s 372 4.944092 14 O s
10 4.844431 1 O s 223 4.654843 9 O s
Vector 267 Occ=0.000000D+00 E= 3.232549D+00
MO Center= -4.5D-01, 9.2D-01, -9.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.208240 1 O s 10 -8.738131 1 O s
43 -6.785999 2 N s 72 -5.699445 3 O s
45 5.463427 2 N py 198 -4.788159 8 C s
46 4.063643 2 N pz 314 -3.663572 12 N s
343 3.302669 13 O s 285 2.855770 11 C s
Vector 268 Occ=0.000000D+00 E= 3.238116D+00
MO Center= 2.0D-01, 1.3D+00, -4.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.124441 3 O s 101 6.467475 4 C s
159 -6.415098 6 C s 68 -6.028401 3 O s
103 5.037729 4 C py 45 -4.716701 2 N py
43 -4.234197 2 N s 194 4.086873 8 C s
155 -3.792645 6 C s 131 3.500611 5 C px
Vector 269 Occ=0.000000D+00 E= 3.252717D+00
MO Center= -1.2D-01, -7.2D-01, 2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.923856 14 O s 343 -8.841926 13 O s
368 -7.089096 14 O s 339 5.861769 13 O s
317 5.749605 12 N pz 14 5.094210 1 O s
315 4.990010 12 N px 10 -4.620282 1 O s
159 3.882848 6 C s 198 3.434655 8 C s
Vector 270 Occ=0.000000D+00 E= 3.261139D+00
MO Center= 1.5D-01, -1.3D-01, 1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.979167 14 O s 72 6.862666 3 O s
343 -6.188176 13 O s 223 -5.929428 9 O s
368 -5.924312 14 O s 14 -5.634319 1 O s
68 -5.648586 3 O s 10 4.889620 1 O s
339 4.784341 13 O s 45 -4.044623 2 N py
Vector 271 Occ=0.000000D+00 E= 3.262611D+00
MO Center= -4.8D-02, -3.2D-01, 2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.279511 12 N s 43 8.977775 2 N s
72 -8.059221 3 O s 343 -7.922025 13 O s
159 7.138993 6 C s 101 -6.385567 4 C s
339 6.273808 13 O s 68 5.444413 3 O s
368 3.844386 14 O s 256 -3.623449 10 C s
Vector 272 Occ=0.000000D+00 E= 3.292200D+00
MO Center= 6.3D-01, 6.3D-01, 5.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.156096 9 O s 252 -5.770405 10 C s
198 4.896377 8 C s 72 3.794863 3 O s
97 3.247510 4 C s 68 -2.928435 3 O s
43 -2.729517 2 N s 101 2.719484 4 C s
195 -2.705680 8 C px 130 -2.497348 5 C s
Vector 273 Occ=0.000000D+00 E= 3.302762D+00
MO Center= -2.0D-03, -4.2D-03, 1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.255115 13 O s 72 -6.016617 3 O s
314 -5.288627 12 N s 198 -4.835680 8 C s
68 4.296503 3 O s 256 4.176741 10 C s
259 4.070162 10 C pz 372 -4.030863 14 O s
315 -3.873945 12 N px 317 -3.876607 12 N pz
Vector 274 Occ=0.000000D+00 E= 3.336241D+00
MO Center= 3.3D-01, 4.0D-01, 3.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.764446 9 O s 252 -4.159399 10 C s
126 3.383143 5 C s 159 -3.366809 6 C s
195 -2.971471 8 C px 10 -2.728487 1 O s
43 -2.309706 2 N s 372 -2.216994 14 O s
368 2.187790 14 O s 155 -1.893503 6 C s
Vector 275 Occ=0.000000D+00 E= 3.345184D+00
MO Center= 3.5D-01, 7.0D-01, 4.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.152725 10 C s 194 -3.703578 8 C s
198 2.299547 8 C s 372 2.201279 14 O s
130 -2.154558 5 C s 314 -2.029596 12 N s
126 -1.996098 5 C s 368 -1.875749 14 O s
281 1.845037 11 C s 248 -1.735162 10 C s
Vector 276 Occ=0.000000D+00 E= 3.364442D+00
MO Center= 3.5D-01, 2.6D-01, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.330504 4 C s 43 -2.922528 2 N s
159 2.539884 6 C s 14 2.358695 1 O s
126 -2.318528 5 C s 314 2.187443 12 N s
176 1.894656 7 H s 93 -1.868709 4 C s
194 -1.657465 8 C s 45 1.562686 2 N py
Vector 277 Occ=0.000000D+00 E= 3.381860D+00
MO Center= 4.6D-01, 8.7D-01, 4.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.016773 6 C s 194 -6.219237 8 C s
281 -4.190159 11 C s 97 4.167251 4 C s
128 4.072291 5 C py 126 -3.439506 5 C s
198 3.430871 8 C s 256 -2.983119 10 C s
99 -2.841267 4 C py 157 -2.828960 6 C py
Vector 278 Occ=0.000000D+00 E= 3.407160D+00
MO Center= 5.4D-01, 6.2D-01, 6.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.859219 5 C s 159 -6.174199 6 C s
256 4.952426 10 C s 343 4.490804 13 O s
339 -3.389126 13 O s 259 3.058072 10 C pz
314 -2.995412 12 N s 257 2.908253 10 C px
200 2.787442 8 C py 97 -2.758047 4 C s
Vector 279 Occ=0.000000D+00 E= 3.453163D+00
MO Center= 9.8D-01, 3.8D-01, 8.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.994793 6 C s 126 5.697974 5 C s
194 4.618244 8 C s 97 -3.524793 4 C s
252 -3.415049 10 C s 281 2.440673 11 C s
156 2.375081 6 C px 128 -2.323829 5 C py
158 2.160719 6 C pz 310 2.089294 12 N s
Vector 280 Occ=0.000000D+00 E= 3.468702D+00
MO Center= 8.2D-01, -5.7D-02, 6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.992001 6 C s 339 -2.751870 13 O s
97 2.696691 4 C s 101 -2.319915 4 C s
157 -1.912200 6 C py 343 1.867534 13 O s
212 -1.725533 8 C dyz 131 -1.610912 5 C px
252 -1.616826 10 C s 368 1.612749 14 O s
Vector 281 Occ=0.000000D+00 E= 3.487984D+00
MO Center= 2.9D-01, 1.5D-01, 3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.899769 6 C s 97 2.817313 4 C s
252 -2.392260 10 C s 39 -2.003028 2 N s
68 1.994973 3 O s 126 -1.802148 5 C s
122 1.673368 5 C s 194 -1.636577 8 C s
281 1.544481 11 C s 266 -1.427880 10 C dxx
Vector 282 Occ=0.000000D+00 E= 3.517294D+00
MO Center= 5.0D-01, 9.4D-02, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.895928 11 C s 310 -3.323168 12 N s
159 3.154180 6 C s 101 -3.113505 4 C s
194 -3.076647 8 C s 254 -2.702965 10 C py
339 2.592765 13 O s 209 -2.410473 8 C dxy
223 -2.206238 9 O s 190 1.941793 8 C s
Vector 283 Occ=0.000000D+00 E= 3.525291D+00
MO Center= 6.3D-01, 5.0D-01, 5.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -5.170231 10 C s 159 4.963549 6 C s
101 -3.988818 4 C s 97 2.888215 4 C s
39 -2.772913 2 N s 195 -2.080744 8 C px
170 -1.891397 6 C dxy 314 1.890009 12 N s
194 -1.756728 8 C s 283 -1.708130 11 C py
Vector 284 Occ=0.000000D+00 E= 3.545884D+00
MO Center= 7.6D-02, 9.9D-01, 2.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.104136 5 C s 252 -3.689499 10 C s
100 -3.474371 4 C pz 281 3.447187 11 C s
98 -2.998325 4 C px 97 -2.737886 4 C s
389 -2.069432 15 H s 129 -2.005157 5 C pz
282 1.950527 11 C px 283 -1.791558 11 C py
Vector 285 Occ=0.000000D+00 E= 3.559644D+00
MO Center= 7.2D-01, 1.3D-01, 5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.139621 11 C s 97 -4.180694 4 C s
194 3.592490 8 C s 195 -3.191470 8 C px
252 -3.189507 10 C s 253 -3.096461 10 C px
256 -2.788272 10 C s 283 2.475942 11 C py
198 2.341226 8 C s 254 -2.346563 10 C py
Vector 286 Occ=0.000000D+00 E= 3.576414D+00
MO Center= 3.4D-01, 3.0D-01, 3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.634337 4 C s 126 -6.038722 5 C s
281 -4.525503 11 C s 155 4.389851 6 C s
128 3.547340 5 C py 194 -3.505993 8 C s
159 2.894417 6 C s 156 -2.592977 6 C px
99 -2.383132 4 C py 257 -2.364604 10 C px
Vector 287 Occ=0.000000D+00 E= 3.603280D+00
MO Center= 2.1D-01, 1.1D-01, 1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.045512 11 C s 97 -5.190375 4 C s
194 4.703900 8 C s 252 -3.196129 10 C s
99 3.049293 4 C py 283 2.815494 11 C py
155 -2.648660 6 C s 198 -2.362622 8 C s
159 -2.058261 6 C s 257 2.049209 10 C px
Vector 288 Occ=0.000000D+00 E= 3.633551D+00
MO Center= -5.2D-02, 5.5D-01, -1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.016171 8 C s 252 -3.686555 10 C s
155 -2.887311 6 C s 314 2.714513 12 N s
253 -2.138534 10 C px 343 -1.576844 13 O s
159 1.567877 6 C s 256 -1.462728 10 C s
99 1.423532 4 C py 128 -1.390275 5 C py
Vector 289 Occ=0.000000D+00 E= 3.642417D+00
MO Center= 5.0D-01, 7.9D-01, 6.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.880963 6 C s 161 -2.711379 6 C py
198 -2.456009 8 C s 281 2.353643 11 C s
159 2.251646 6 C s 130 2.100933 5 C s
126 -2.058844 5 C s 128 2.035115 5 C py
158 -1.809229 6 C pz 200 -1.783230 8 C py
Vector 290 Occ=0.000000D+00 E= 3.663419D+00
MO Center= 2.0D-01, 2.0D-02, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.937643 4 C s 281 -4.745522 11 C s
198 -3.076029 8 C s 99 -2.849524 4 C py
159 -2.326152 6 C s 196 2.255541 8 C py
130 2.210798 5 C s 194 2.042807 8 C s
157 2.026287 6 C py 283 -1.895273 11 C py
Vector 291 Occ=0.000000D+00 E= 3.678067D+00
MO Center= 1.1D-01, 2.6D-01, 2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.446358 10 C s 194 -5.908386 8 C s
281 -5.771248 11 C s 97 4.567991 4 C s
126 -3.327138 5 C s 155 3.202063 6 C s
254 2.434653 10 C py 172 -2.328283 6 C dyy
122 2.232449 5 C s 389 -2.153052 15 H s
Vector 292 Occ=0.000000D+00 E= 3.695449D+00
MO Center= 2.6D-01, 4.4D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.924795 11 C s 176 -2.719491 7 H s
254 -2.685546 10 C py 253 2.242507 10 C px
314 -2.250776 12 N s 151 2.225255 6 C s
310 -2.175998 12 N s 122 -2.138146 5 C s
389 2.039337 15 H s 169 1.931241 6 C dxx
Vector 293 Occ=0.000000D+00 E= 3.730818D+00
MO Center= 4.2D-01, 3.1D-01, 3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.892707 4 C s 281 -4.594172 11 C s
252 4.077405 10 C s 159 -3.516994 6 C s
283 -3.470399 11 C py 126 -3.308767 5 C s
256 2.892775 10 C s 155 2.805420 6 C s
267 2.642394 10 C dxy 99 -2.579435 4 C py
Vector 294 Occ=0.000000D+00 E= 3.794555D+00
MO Center= -1.2D-01, 4.8D-01, 4.7D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 4.009384 15 H s 256 3.874757 10 C s
159 -3.659688 6 C s 143 -3.354581 5 C dyy
161 3.208520 6 C py 200 3.166990 8 C py
257 3.129466 10 C px 115 -2.479276 4 C dyz
283 -2.472617 11 C py 194 -2.192448 8 C s
Vector 295 Occ=0.000000D+00 E= 3.807688D+00
MO Center= 4.6D-01, 5.4D-02, 4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.632040 4 C s 194 -4.363759 8 C s
283 -4.056622 11 C py 99 -3.387663 4 C py
155 3.195864 6 C s 267 2.823233 10 C dxy
156 -2.453923 6 C px 253 2.406419 10 C px
211 2.284695 8 C dyy 281 -2.274418 11 C s
Vector 296 Occ=0.000000D+00 E= 3.819398D+00
MO Center= -7.5D-02, 5.1D-01, 2.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.531895 11 C s 155 3.075531 6 C s
176 3.024082 7 H s 198 2.943414 8 C s
151 -2.882530 6 C s 252 -2.745954 10 C s
126 -2.589222 5 C s 99 2.312639 4 C py
97 -2.263464 4 C s 130 -2.250274 5 C s
Vector 297 Occ=0.000000D+00 E= 3.860177D+00
MO Center= 2.3D-01, 6.5D-01, 2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.137532 6 C s 114 -2.605718 4 C dyy
283 2.572894 11 C py 159 -2.508202 6 C s
101 2.399215 4 C s 277 2.090951 11 C s
95 2.063844 4 C py 209 2.073249 8 C dxy
298 2.055791 11 C dyy 72 1.900397 3 O s
Vector 298 Occ=0.000000D+00 E= 3.913261D+00
MO Center= -9.0D-02, 5.1D-01, -6.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.601733 10 C s 281 -8.274729 11 C s
97 6.949712 4 C s 194 -6.630647 8 C s
126 -5.959334 5 C s 155 5.846787 6 C s
159 4.091631 6 C s 254 3.478556 10 C py
101 -3.163774 4 C s 128 2.780015 5 C py
Vector 299 Occ=0.000000D+00 E= 3.923396D+00
MO Center= 3.1D-01, -3.2D-01, 5.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.376698 10 C s 281 -4.413027 11 C s
126 -4.144659 5 C s 194 -3.613337 8 C s
97 3.532693 4 C s 254 2.443467 10 C py
314 2.149855 12 N s 389 -2.023743 15 H s
143 1.967059 5 C dyy 198 1.943782 8 C s
Vector 300 Occ=0.000000D+00 E= 3.952746D+00
MO Center= 1.0D+00, 1.5D+00, 1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.345833 8 C s 130 -2.766672 5 C s
101 2.163803 4 C s 126 2.048469 5 C s
159 -1.704734 6 C s 100 -1.580012 4 C pz
43 -1.523190 2 N s 257 -1.169093 10 C px
283 -1.127426 11 C py 98 -1.090739 4 C px
Vector 301 Occ=0.000000D+00 E= 3.965969D+00
MO Center= 7.3D-01, 4.9D-01, 7.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 -4.753477 6 C dxy 155 4.689598 6 C s
176 4.709649 7 H s 281 -4.053239 11 C s
171 -3.599769 6 C dxz 254 2.644860 10 C py
126 -2.496469 5 C s 161 -2.383537 6 C py
209 -2.390346 8 C dxy 173 -2.246194 6 C dyz
Vector 302 Occ=0.000000D+00 E= 3.982047D+00
MO Center= 2.3D-01, 7.2D-01, 3.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.799445 5 C s 97 -6.877183 4 C s
155 -6.004226 6 C s 281 5.788472 11 C s
122 -5.096980 5 C s 143 -4.681005 5 C dyy
389 4.565900 15 H s 151 3.547703 6 C s
176 -3.540577 7 H s 252 -3.215505 10 C s
Vector 303 Occ=0.000000D+00 E= 4.005920D+00
MO Center= 9.0D-01, 1.8D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.646458 6 C s 155 3.528991 6 C s
126 -2.969606 5 C s 194 -2.777284 8 C s
281 -2.308059 11 C s 101 -2.117375 4 C s
252 2.053502 10 C s 97 1.870757 4 C s
170 1.702272 6 C dxy 209 1.678051 8 C dxy
Vector 304 Occ=0.000000D+00 E= 4.077039D+00
MO Center= 4.7D-01, 1.7D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.116019 4 C s 298 -3.997448 11 C dyy
97 -3.837307 4 C s 277 -3.463511 11 C s
151 3.107323 6 C s 281 3.092272 11 C s
114 2.807908 4 C dyy 172 2.630762 6 C dyy
198 2.600176 8 C s 176 -2.554837 7 H s
Vector 305 Occ=0.000000D+00 E= 4.128654D+00
MO Center= 8.4D-01, 4.1D-01, 7.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.981032 15 H s 252 -2.765884 10 C s
143 -2.610690 5 C dyy 209 2.427624 8 C dxy
171 2.382923 6 C dxz 170 2.228774 6 C dxy
176 -2.234407 7 H s 159 2.133992 6 C s
97 2.004313 4 C s 223 -1.863614 9 O s
Vector 306 Occ=0.000000D+00 E= 4.154178D+00
MO Center= 6.6D-01, 1.1D+00, 7.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.532863 4 C s 126 -3.451602 5 C s
256 3.220391 10 C s 252 -2.705414 10 C s
194 2.414571 8 C s 200 2.307924 8 C py
257 2.289769 10 C px 161 2.248489 6 C py
281 -2.072520 11 C s 93 -1.866876 4 C s
Vector 307 Occ=0.000000D+00 E= 4.216718D+00
MO Center= 1.0D+00, 1.6D+00, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.720505 6 C s 159 -5.808215 6 C s
126 -4.586475 5 C s 127 -4.571922 5 C px
157 4.533850 6 C py 198 -4.058005 8 C s
156 -3.698824 6 C px 99 -3.592286 4 C py
101 3.553664 4 C s 129 -3.269326 5 C pz
Vector 308 Occ=0.000000D+00 E= 4.253249D+00
MO Center= 1.0D+00, 5.7D-01, 9.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.286456 7 H s 159 3.854490 6 C s
171 -3.343107 6 C dxz 252 2.920261 10 C s
101 -2.848642 4 C s 155 -2.729563 6 C s
389 -2.687858 15 H s 281 -2.455398 11 C s
194 2.415058 8 C s 143 2.334189 5 C dyy
Vector 309 Occ=0.000000D+00 E= 4.308730D+00
MO Center= 1.3D-01, 5.5D-01, 2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 4.062951 11 C dyy 115 -3.393649 4 C dyz
209 3.015091 8 C dxy 170 2.866843 6 C dxy
281 2.875534 11 C s 151 -2.693207 6 C s
172 -2.640804 6 C dyy 277 2.614129 11 C s
198 2.596999 8 C s 266 -2.569857 10 C dxx
Vector 310 Occ=0.000000D+00 E= 4.400810D+00
MO Center= -5.5D-01, -9.7D-01, -8.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.252890 11 C py 99 2.827105 4 C py
198 -2.461723 8 C s 97 -2.172535 4 C s
253 -1.829382 10 C px 281 1.712084 11 C s
101 -1.635503 4 C s 343 1.569977 13 O s
130 1.503272 5 C s 317 -1.481203 12 N pz
Vector 311 Occ=0.000000D+00 E= 4.437128D+00
MO Center= -7.8D-01, 6.9D-01, -8.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.754684 6 C s 101 -6.705147 4 C s
103 -3.426699 4 C py 131 -3.225757 5 C px
72 -2.713281 3 O s 104 -2.655067 4 C pz
45 2.485953 2 N py 133 -2.236032 5 C pz
130 -2.084929 5 C s 160 -1.990932 6 C px
Vector 312 Occ=0.000000D+00 E= 4.524150D+00
MO Center= -2.6D-02, 4.9D-01, 9.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.648870 11 C s 126 3.419193 5 C s
97 2.503120 4 C s 277 1.593016 11 C s
93 -1.283554 4 C s 223 1.216713 9 O s
249 1.157084 10 C px 132 1.147631 5 C py
176 -1.105998 7 H s 122 -1.011696 5 C s
Vector 313 Occ=0.000000D+00 E= 4.609095D+00
MO Center= -2.0D-01, -9.4D-01, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.877815 4 C s 198 2.656816 8 C s
389 -2.600202 15 H s 143 2.220971 5 C dyy
97 1.952733 4 C s 159 -1.960045 6 C s
176 1.956854 7 H s 103 1.811132 4 C py
252 -1.772599 10 C s 133 1.616096 5 C pz
Vector 314 Occ=0.000000D+00 E= 4.691376D+00
MO Center= -6.4D-01, 1.5D+00, -8.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.291726 2 N s 126 -2.018409 5 C s
252 1.866562 10 C s 101 1.811956 4 C s
122 1.665819 5 C s 114 -1.630043 4 C dyy
248 -1.606221 10 C s 93 -1.545160 4 C s
159 -1.386756 6 C s 298 1.371236 11 C dyy
Vector 315 Occ=0.000000D+00 E= 4.748876D+00
MO Center= 1.2D-01, -2.9D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.597057 15 H s 176 -3.134844 7 H s
143 -2.914305 5 C dyy 97 -2.525392 4 C s
171 2.304817 6 C dxz 310 -2.082420 12 N s
93 1.999579 4 C s 144 -1.675458 5 C dyz
159 -1.676860 6 C s 101 1.645710 4 C s
Vector 316 Occ=0.000000D+00 E= 4.804886D+00
MO Center= -5.0D-01, 1.3D+00, -6.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.119725 5 C s 159 2.122225 6 C s
256 -1.558197 10 C s 298 -1.214846 11 C dyy
257 -1.073766 10 C px 48 1.059514 2 N dxy
283 -1.011345 11 C py 54 -1.004708 2 N dxy
132 0.962135 5 C py 99 -0.957140 4 C py
Vector 317 Occ=0.000000D+00 E= 4.828632D+00
MO Center= 8.8D-01, 5.8D-01, 1.0D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.292173 6 C s 194 1.657636 8 C s
389 1.437901 15 H s 177 -1.340936 7 H s
160 1.294959 6 C px 130 1.270129 5 C s
126 1.236644 5 C s 200 -1.196882 8 C py
176 -1.188873 7 H s 201 -1.182779 8 C pz
Vector 318 Occ=0.000000D+00 E= 4.853614D+00
MO Center= -2.5D-01, -5.7D-01, 1.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.570180 10 C s 256 2.383659 10 C s
281 -2.118291 11 C s 200 1.691141 8 C py
257 1.637493 10 C px 159 -1.553410 6 C s
283 1.350935 11 C py 310 -1.324892 12 N s
161 1.219916 6 C py 143 -1.128386 5 C dyy
Vector 319 Occ=0.000000D+00 E= 4.863944D+00
MO Center= -7.5D-01, 1.1D+00, -9.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.942943 10 C s 281 -2.394817 11 C s
126 -2.073857 5 C s 310 -1.511248 12 N s
155 1.493630 6 C s 39 1.262720 2 N s
97 1.130627 4 C s 389 -1.096640 15 H s
128 1.053762 5 C py 122 0.999544 5 C s
Vector 320 Occ=0.000000D+00 E= 4.897646D+00
MO Center= -4.2D-01, -1.6D+00, 1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.027101 11 C s 97 -3.284744 4 C s
252 -2.979569 10 C s 155 -2.528569 6 C s
126 1.723927 5 C s 254 -1.540704 10 C py
223 1.410095 9 O s 198 1.266329 8 C s
196 1.211773 8 C py 209 1.179024 8 C dxy
Vector 321 Occ=0.000000D+00 E= 4.994837D+00
MO Center= -4.6D-01, 5.9D-01, -4.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.277682 3 O s 310 2.281479 12 N s
45 -1.723648 2 N py 14 -1.638504 1 O s
95 1.358337 4 C py 298 1.350056 11 C dyy
281 -1.341963 11 C s 277 1.112161 11 C s
268 -1.097735 10 C dxz 97 1.079693 4 C s
Vector 322 Occ=0.000000D+00 E= 5.000941D+00
MO Center= -2.0D-01, -1.7D+00, 4.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.021391 13 O s 372 -2.165315 14 O s
317 -1.965056 12 N pz 315 -1.905197 12 N px
314 -1.446186 12 N s 256 1.421610 10 C s
310 -1.396308 12 N s 259 1.331446 10 C pz
97 1.272832 4 C s 328 -1.194009 12 N dyz
Vector 323 Occ=0.000000D+00 E= 5.021686D+00
MO Center= -5.4D-01, 1.4D+00, -8.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.400760 8 C s 343 -1.551507 13 O s
130 -1.520579 5 C s 14 -1.511594 1 O s
97 -1.400576 4 C s 317 1.155976 12 N pz
372 1.092692 14 O s 257 -0.991227 10 C px
159 0.967163 6 C s 315 0.958231 12 N px
Vector 324 Occ=0.000000D+00 E= 5.042965D+00
MO Center= -1.0D+00, 2.1D+00, -1.7D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 1.547673 10 C s 281 -1.215062 11 C s
155 1.178248 6 C s 7 -1.037399 1 O px
198 -0.993980 8 C s 44 0.963565 2 N px
126 -0.952092 5 C s 161 -0.913010 6 C py
65 -0.893029 3 O px 130 0.870619 5 C s
Vector 325 Occ=0.000000D+00 E= 5.045379D+00
MO Center= -4.6D-01, -8.6D-01, -8.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -5.093264 10 C s 198 4.735603 8 C s
257 -4.072596 10 C px 259 -3.514248 10 C pz
372 2.926934 14 O s 159 2.845448 6 C s
315 2.852128 12 N px 72 2.645749 3 O s
45 -2.566453 2 N py 14 -2.489616 1 O s
Vector 326 Occ=0.000000D+00 E= 5.056103D+00
MO Center= -6.7D-01, -6.3D-01, -3.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.168204 6 C s 198 -2.063943 8 C s
200 -1.967966 8 C py 281 -1.634424 11 C s
314 1.631004 12 N s 130 1.430653 5 C s
258 1.247582 10 C py 160 1.230376 6 C px
43 -1.184644 2 N s 14 1.160701 1 O s
Vector 327 Occ=0.000000D+00 E= 5.058318D+00
MO Center= -6.3D-01, -1.9D+00, -2.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.591165 6 C s 256 -2.303440 10 C s
257 -2.032958 10 C px 97 1.659214 4 C s
14 1.589286 1 O s 281 -1.523477 11 C s
200 -1.504570 8 C py 287 1.389466 11 C py
283 -1.355469 11 C py 45 1.340948 2 N py
Vector 328 Occ=0.000000D+00 E= 5.073804D+00
MO Center= -1.6D-01, -6.6D-01, 1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.357535 8 C s 130 -2.259119 5 C s
314 -2.178188 12 N s 43 -2.008783 2 N s
281 -1.933474 11 C s 101 1.720287 4 C s
159 -1.678446 6 C s 97 1.624932 4 C s
194 -1.379908 8 C s 72 1.263147 3 O s
Vector 329 Occ=0.000000D+00 E= 5.088850D+00
MO Center= -4.8D-01, 1.1D+00, -7.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.262596 8 C s 101 3.296889 4 C s
130 -3.246725 5 C s 256 -3.178022 10 C s
257 -2.318745 10 C px 259 -2.117929 10 C pz
43 2.074430 2 N s 57 1.960289 2 N dyz
115 -1.829463 4 C dyz 102 1.737871 4 C px
Vector 330 Occ=0.000000D+00 E= 5.116121D+00
MO Center= 1.3D+00, -8.7D-01, 7.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.564275 6 C s 201 -1.924806 8 C pz
257 -1.705775 10 C px 200 -1.499477 8 C py
256 -1.477387 10 C s 161 -1.431390 6 C py
314 -1.430462 12 N s 198 -1.257594 8 C s
122 -1.167955 5 C s 222 1.172023 9 O pz
Vector 331 Occ=0.000000D+00 E= 5.150890D+00
MO Center= 8.5D-01, 1.3D+00, 9.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.518977 5 C dyy 151 -2.116216 6 C s
169 -1.955747 6 C dxx 171 -1.901582 6 C dxz
122 1.782133 5 C s 314 -1.752239 12 N s
256 1.636513 10 C s 152 1.600362 6 C px
259 1.552340 10 C pz 123 1.457394 5 C px
Vector 332 Occ=0.000000D+00 E= 5.197372D+00
MO Center= -2.8D-01, -1.4D+00, 1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.237089 12 N s 314 -5.775025 12 N s
281 -3.883333 11 C s 155 3.457911 6 C s
126 -3.216628 5 C s 39 2.997156 2 N s
43 -2.764591 2 N s 194 -2.765215 8 C s
343 2.458638 13 O s 248 -2.288760 10 C s
Vector 333 Occ=0.000000D+00 E= 5.237411D+00
MO Center= -4.9D-01, 1.3D+00, -7.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.423758 2 N s 43 -3.369067 2 N s
281 -3.371953 11 C s 93 -3.279772 4 C s
126 -3.239991 5 C s 114 -2.710036 4 C dyy
252 2.507251 10 C s 100 2.326221 4 C pz
159 2.309103 6 C s 279 2.172613 11 C py
Vector 334 Occ=0.000000D+00 E= 5.356678D+00
MO Center= 5.2D-01, -1.5D+00, 5.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 3.623305 10 C s 200 3.149080 8 C py
159 -2.846166 6 C s 161 2.776269 6 C py
257 2.777336 10 C px 155 2.496987 6 C s
201 1.874996 8 C pz 196 -1.731151 8 C py
126 -1.721315 5 C s 157 -1.690630 6 C py
Vector 335 Occ=0.000000D+00 E= 5.430919D+00
MO Center= -2.7D-01, -1.8D+00, 3.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 2.405977 12 N dxz 198 1.803490 8 C s
312 -1.605227 12 N py 155 -1.506122 6 C s
57 -1.371434 2 N dyz 327 -1.357409 12 N dyy
101 1.264949 4 C s 268 -1.258208 10 C dxz
254 -1.172074 10 C py 194 1.126505 8 C s
Vector 336 Occ=0.000000D+00 E= 5.464632D+00
MO Center= -1.3D-01, 2.5D-01, -3.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.547381 2 N dyz 155 -2.234249 6 C s
126 2.159858 5 C s 196 1.945266 8 C py
267 1.954171 10 C dxy 328 1.630352 12 N dyz
277 1.614579 11 C s 100 -1.532012 4 C pz
270 1.485169 10 C dyz 115 -1.401998 4 C dyz
Vector 337 Occ=0.000000D+00 E= 5.471403D+00
MO Center= -1.7D-01, 1.3D-01, -2.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.820690 11 C py 97 -2.287654 4 C s
253 -2.292032 10 C px 57 2.258633 2 N dyz
281 1.947639 11 C s 99 1.930246 4 C py
161 1.832598 6 C py 267 -1.814525 10 C dxy
114 -1.762135 4 C dyy 279 1.652589 11 C py
Vector 338 Occ=0.000000D+00 E= 5.477881D+00
MO Center= -8.7D-01, 1.4D+00, -1.3D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.646455 4 C dyz 56 -1.939485 2 N dyy
58 1.833000 2 N dzz 281 -1.721959 11 C s
113 1.337225 4 C dxz 99 -1.228650 4 C py
42 1.211976 2 N pz 55 1.213488 2 N dxz
122 -1.175799 5 C s 8 -1.169461 1 O py
Vector 339 Occ=0.000000D+00 E= 6.340894D+00
MO Center= -5.8D-01, -1.7D+00, 7.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 2.306320 10 C s 310 2.212413 12 N s
198 -2.021306 8 C s 314 -1.896767 12 N s
306 -1.804329 12 N s 326 -1.480053 12 N dxz
329 -1.376317 12 N dzz 324 -1.348890 12 N dxx
257 1.330688 10 C px 259 1.191012 10 C pz
Vector 340 Occ=0.000000D+00 E= 6.348275D+00
MO Center= 8.7D-01, -2.6D-01, 2.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 2.295463 8 C s 176 2.091697 7 H s
209 -2.007141 8 C dxy 171 -1.827327 6 C dxz
208 1.771001 8 C dxx 39 -1.584501 2 N s
191 1.511586 8 C px 220 1.509219 9 O px
169 -1.426062 6 C dxx 122 1.405167 5 C s
Vector 341 Occ=0.000000D+00 E= 6.381097D+00
MO Center= 3.5D-01, 7.6D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.360014 8 C dxy 171 1.616954 6 C dxz
191 -1.607841 8 C px 176 -1.574659 7 H s
115 -1.481665 4 C dyz 66 1.414673 3 O py
56 1.397516 2 N dyy 298 1.366641 11 C dyy
314 1.350380 12 N s 39 -1.309360 2 N s
Vector 342 Occ=0.000000D+00 E= 6.437723D+00
MO Center= -1.1D+00, 2.2D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.960132 2 N py 99 -1.643732 4 C py
14 1.624339 1 O s 38 1.513268 2 N pz
41 1.512390 2 N py 9 1.363702 1 O pz
72 -1.337482 3 O s 68 -1.293589 3 O s
10 1.285614 1 O s 66 1.271416 3 O py
Vector 343 Occ=0.000000D+00 E= 6.440331D+00
MO Center= -3.8D-01, -2.7D+00, 6.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 2.037073 12 N pz 343 -1.775745 13 O s
307 1.669192 12 N px 313 1.488140 12 N pz
328 -1.471594 12 N dyz 372 1.442863 14 O s
338 1.392355 13 O pz 368 1.314985 14 O s
325 -1.286860 12 N dxy 339 -1.242481 13 O s
Vector 344 Occ=0.000000D+00 E= 6.727047D+00
MO Center= -1.1D+00, 2.3D+00, -1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.436934 11 C s 19 -1.282573 1 O dxy
78 -0.839791 3 O dxz 159 0.802437 6 C s
252 -0.694294 10 C s 126 -0.685110 5 C s
99 0.659413 4 C py 25 0.622766 1 O dxy
101 -0.573467 4 C s 22 0.548387 1 O dyz
Vector 345 Occ=0.000000D+00 E= 6.740658D+00
MO Center= -3.7D-01, -2.8D+00, 7.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.135567 4 C s 155 1.075751 6 C s
283 -1.065212 11 C py 194 -1.041446 8 C s
256 0.814901 10 C s 351 -0.789750 13 O dyz
347 0.699851 13 O dxx 252 -0.687777 10 C s
377 -0.684676 14 O dxy 198 -0.678356 8 C s
Vector 346 Occ=0.000000D+00 E= 6.755476D+00
MO Center= -9.9D-01, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.987144 3 O dxz 19 0.901540 1 O dxy
39 -0.741222 2 N s 198 0.713093 8 C s
281 0.687354 11 C s 99 0.665028 4 C py
130 -0.628630 5 C s 20 -0.622141 1 O dxz
84 0.512906 3 O dxz 101 -0.506427 4 C s
Vector 347 Occ=0.000000D+00 E= 6.778778D+00
MO Center= -4.3D-01, -2.6D+00, 4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.931021 4 C s 281 -1.463496 11 C s
283 -1.314790 11 C py 103 1.057645 4 C py
101 0.965547 4 C s 99 -0.869581 4 C py
253 0.822469 10 C px 377 -0.790741 14 O dxy
198 0.657228 8 C s 200 -0.634839 8 C py
Vector 348 Occ=0.000000D+00 E= 6.799754D+00
MO Center= 2.0D+00, -1.3D+00, 9.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.072292 9 O dyz 232 -0.864677 9 O dxy
343 -0.747129 13 O s 236 0.683606 9 O dzz
281 0.654167 11 C s 283 0.648492 11 C py
252 -0.634706 10 C s 99 0.593225 4 C py
241 -0.587874 9 O dyz 97 -0.574100 4 C s
Vector 349 Occ=0.000000D+00 E= 6.819890D+00
MO Center= -9.1D-01, 1.9D+00, -1.4D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.654794 2 N s 101 -1.137553 4 C s
159 1.055472 6 C s 281 -0.971609 11 C s
99 -0.949745 4 C py 78 -0.943311 3 O dxz
314 -0.810082 12 N s 103 -0.774679 4 C py
72 -0.693860 3 O s 132 0.659641 5 C py
Vector 350 Occ=0.000000D+00 E= 6.828952D+00
MO Center= -6.1D-01, -1.6D+00, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.028081 12 N s 194 -1.227853 8 C s
159 1.214937 6 C s 256 -1.187148 10 C s
380 0.992131 14 O dyz 281 -0.916311 11 C s
348 -0.874467 13 O dxy 101 -0.848555 4 C s
254 0.812607 10 C py 343 -0.814413 13 O s
Vector 351 Occ=0.000000D+00 E= 6.836602D+00
MO Center= -7.9D-01, -1.4D+00, -1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.234128 12 N pz 99 -0.988215 4 C py
343 -0.983829 13 O s 368 0.977652 14 O s
380 -0.957803 14 O dyz 311 0.951585 12 N px
339 -0.942422 13 O s 41 0.917290 2 N py
281 -0.890699 11 C s 126 0.883812 5 C s
Vector 352 Occ=0.000000D+00 E= 6.839863D+00
MO Center= -7.3D-01, 3.4D-01, -8.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.354716 2 N py 256 1.158638 10 C s
68 -1.142878 3 O s 252 1.043911 10 C s
10 0.985075 1 O s 314 -0.879188 12 N s
348 0.880264 13 O dxy 259 0.813972 10 C pz
42 0.792478 2 N pz 368 -0.772844 14 O s
Vector 353 Occ=0.000000D+00 E= 6.861884D+00
MO Center= 2.2D+00, -1.2D+00, 1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.506898 8 C dxy 314 -1.335441 12 N s
212 1.078407 8 C dyz 233 1.069371 9 O dxz
235 1.068671 9 O dyz 170 1.007839 6 C dxy
266 -1.010534 10 C dxx 298 0.970469 11 C dyy
248 -0.952007 10 C s 126 0.910621 5 C s
Vector 354 Occ=0.000000D+00 E= 6.933391D+00
MO Center= -1.0D+00, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.490834 11 C s 77 1.319367 3 O dxy
99 1.075221 4 C py 126 -0.997858 5 C s
83 -0.955136 3 O dxy 283 0.853306 11 C py
20 0.810496 1 O dxz 54 -0.634037 2 N dxy
26 -0.610198 1 O dxz 80 -0.602447 3 O dyz
Vector 355 Occ=0.000000D+00 E= 6.947913D+00
MO Center= -3.5D-01, -2.8D+00, 7.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.365113 11 C py 97 1.333159 4 C s
253 0.872170 10 C px 194 -0.847598 8 C s
348 0.830935 13 O dxy 252 -0.770966 10 C s
352 0.711751 13 O dzz 99 -0.646940 4 C py
380 0.648168 14 O dyz 155 0.636621 6 C s
Vector 356 Occ=0.000000D+00 E= 6.968904D+00
MO Center= -9.9D-01, 1.7D+00, -1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.586625 4 C s 126 -1.475807 5 C s
281 -1.364736 11 C s 77 1.034295 3 O dxy
252 0.835843 10 C s 159 0.753939 6 C s
83 -0.711803 3 O dxy 19 -0.673084 1 O dxy
155 0.675436 6 C s 20 -0.657753 1 O dxz
Vector 357 Occ=0.000000D+00 E= 6.988055D+00
MO Center= -7.2D-01, -2.1D+00, 1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.185788 11 C s 252 -2.728804 10 C s
155 -1.579258 6 C s 254 -1.495753 10 C py
126 1.479658 5 C s 97 -1.241815 4 C s
253 1.172994 10 C px 196 1.125544 8 C py
282 0.846099 11 C px 283 -0.826427 11 C py
Vector 358 Occ=0.000000D+00 E= 7.032444D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -1.093167 9 O dyz 233 1.041406 9 O dxz
241 0.811074 9 O dyz 239 -0.764078 9 O dxz
231 -0.742896 9 O dxx 254 -0.706980 10 C py
253 -0.698563 10 C px 159 0.674171 6 C s
281 0.670438 11 C s 212 0.556667 8 C dyz
Vector 359 Occ=0.000000D+00 E= 7.040014D+00
MO Center= -1.0D+00, 2.4D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.240286 3 O dyz 155 -1.066304 6 C s
41 -1.013852 2 N py 22 -0.865147 1 O dyz
86 -0.862921 3 O dyz 10 -0.792200 1 O s
99 0.766989 4 C py 68 0.760773 3 O s
42 -0.730245 2 N pz 97 -0.660944 4 C s
Vector 360 Occ=0.000000D+00 E= 7.046530D+00
MO Center= -4.8D-01, -2.8D+00, 5.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.315552 11 C s 97 -1.093152 4 C s
349 -0.951623 13 O dxz 252 -0.926385 10 C s
313 0.873277 12 N pz 378 0.786827 14 O dxz
339 -0.744988 13 O s 368 0.730326 14 O s
377 -0.699355 14 O dxy 99 0.689041 4 C py
Vector 361 Occ=0.000000D+00 E= 7.178091D+00
MO Center= -6.0D-01, -2.0D+00, 2.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.565532 12 N s 281 1.489613 11 C s
314 -1.484388 12 N s 312 -1.360275 12 N py
256 1.251886 10 C s 254 -1.051576 10 C py
39 -1.005940 2 N s 99 0.980972 4 C py
377 -0.980694 14 O dxy 383 0.951420 14 O dxy
Vector 362 Occ=0.000000D+00 E= 7.182298D+00
MO Center= -9.8D-01, 1.6D+00, -1.4D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.353193 4 C s 39 2.299985 2 N s
283 1.866910 11 C py 43 1.628218 2 N s
252 1.553803 10 C s 100 1.512811 4 C pz
42 1.276650 2 N pz 41 -1.186347 2 N py
80 -1.051297 3 O dyz 57 1.009534 2 N dyz
Vector 363 Occ=0.000000D+00 E= 7.275582D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.361143 6 C s 155 -2.023312 6 C s
211 -1.752435 8 C dyy 223 1.605194 9 O s
209 1.344757 8 C dxy 151 1.277626 6 C s
256 -1.254832 10 C s 200 -1.182186 8 C py
210 1.152581 8 C dxz 101 -1.140681 4 C s
Vector 364 Occ=0.000000D+00 E= 7.285759D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.964989 9 O s 252 -4.064236 10 C s
155 -2.987928 6 C s 195 -2.960702 8 C px
208 -2.644821 8 C dxx 194 2.357790 8 C s
224 -2.208571 9 O px 126 2.193266 5 C s
196 2.094722 8 C py 225 1.981550 9 O py
Vector 365 Occ=0.000000D+00 E= 7.382467D+00
MO Center= -9.4D-01, 2.3D+00, -1.5D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.542535 3 O s 10 2.834658 1 O s
43 2.477595 2 N s 198 2.275078 8 C s
256 -2.174933 10 C s 70 -1.741662 3 O py
39 -1.625150 2 N s 281 -1.574671 11 C s
101 1.436499 4 C s 35 -1.400248 2 N s
Vector 366 Occ=0.000000D+00 E= 7.385225D+00
MO Center= -5.3D-01, -2.5D+00, 4.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.224435 14 O s 339 3.049953 13 O s
314 2.783001 12 N s 155 2.229748 6 C s
126 -1.921994 5 C s 312 1.872543 12 N py
198 -1.584972 8 C s 194 -1.536047 8 C s
310 -1.447134 12 N s 306 -1.362235 12 N s
Vector 367 Occ=0.000000D+00 E= 7.431125D+00
MO Center= -5.8D-01, -2.1D+00, 2.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.918449 13 O s 368 -3.873855 14 O s
313 -2.655722 12 N pz 311 -2.416765 12 N px
68 1.706752 3 O s 10 -1.302555 1 O s
41 -1.226305 2 N py 252 1.189759 10 C s
342 -1.180132 13 O pz 369 -1.155723 14 O px
Vector 368 Occ=0.000000D+00 E= 7.450331D+00
MO Center= -1.0D+00, 1.6D+00, -1.5D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.066446 1 O s 68 -4.033139 3 O s
99 -3.460977 4 C py 41 3.430150 2 N py
281 -3.132263 11 C s 97 2.658529 4 C s
42 2.595547 2 N pz 283 -2.435373 11 C py
13 1.772533 1 O pz 155 1.752836 6 C s
Vector 369 Occ=0.000000D+00 E= 8.567323D+00
MO Center= -3.9D-01, 1.2D-01, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.406792 11 C s 281 3.436507 11 C s
93 3.336550 4 C s 97 3.352774 4 C s
248 2.854257 10 C s 43 -2.437051 2 N s
252 2.431037 10 C s 289 -2.308197 11 C dxx
294 -2.310928 11 C dzz 292 -2.233855 11 C dyy
Vector 370 Occ=0.000000D+00 E= 8.647954D+00
MO Center= 7.5D-01, 1.2D+00, 9.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.843897 5 C s 151 4.444734 6 C s
155 4.058411 6 C s 126 3.533848 5 C s
159 -2.466307 6 C s 101 2.446093 4 C s
137 -2.150748 5 C dyy 139 -2.144685 5 C dzz
168 -2.148979 6 C dzz 134 -2.133347 5 C dxx
Vector 371 Occ=0.000000D+00 E= 8.798494D+00
MO Center= -4.0D-02, 1.5D-01, 1.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.729800 4 C s 252 -5.712864 10 C s
248 -4.271084 10 C s 93 4.120495 4 C s
314 3.155300 12 N s 43 -2.420550 2 N s
260 2.186770 10 C dxx 265 2.188569 10 C dzz
263 2.176599 10 C dyy 105 -2.142502 4 C dxx
Vector 372 Occ=0.000000D+00 E= 8.850325D+00
MO Center= 1.4D+00, -3.2D-01, 8.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.598847 8 C s 190 5.731196 8 C s
198 -3.186385 8 C s 202 -2.951804 8 C dxx
205 -2.931710 8 C dyy 207 -2.920708 8 C dzz
159 -2.662781 6 C s 208 -2.644929 8 C dxx
211 -2.534572 8 C dyy 213 -2.536622 8 C dzz
Vector 373 Occ=0.000000D+00 E= 8.948738D+00
MO Center= 7.8D-01, 8.9D-01, 8.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.180522 6 C s 126 -6.440448 5 C s
159 -4.742577 6 C s 194 -3.632472 8 C s
151 3.549874 6 C s 122 -3.298451 5 C s
256 2.437089 10 C s 281 2.319075 11 C s
101 2.216101 4 C s 169 -2.182354 6 C dxx
Vector 374 Occ=0.000000D+00 E= 9.015653D+00
MO Center= -2.2D-01, 2.3D-01, -7.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.409040 11 C s 97 -8.322358 4 C s
252 -6.954722 10 C s 126 4.328699 5 C s
277 3.469985 11 C s 155 -3.317788 6 C s
43 2.921568 2 N s 93 -2.836834 4 C s
248 -2.779911 10 C s 194 2.744388 8 C s
Vector 375 Occ=0.000000D+00 E= 1.270623D+01
MO Center= -7.6D-01, 9.1D-01, -8.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.082120 2 N s 35 5.862243 2 N s
306 -3.594193 12 N s 310 -3.605563 12 N s
47 -2.772915 2 N dxx 50 -2.752087 2 N dyy
52 -2.762930 2 N dzz 198 2.286765 8 C s
53 -2.259021 2 N dxx 56 -2.256270 2 N dyy
Vector 376 Occ=0.000000D+00 E= 1.271725D+01
MO Center= -5.0D-01, -1.1D+00, -3.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.234063 12 N s 306 5.811838 12 N s
39 4.100655 2 N s 35 3.500637 2 N s
318 -2.759006 12 N dxx 321 -2.770060 12 N dyy
323 -2.760227 12 N dzz 256 2.506575 10 C s
324 -2.295574 12 N dxx 327 -2.292474 12 N dyy
Vector 377 Occ=0.000000D+00 E= 1.779216D+01
MO Center= 1.6D-01, -1.1D+00, 9.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.716806 12 N s 223 -4.406653 9 O s
219 -4.176608 9 O s 364 3.952301 14 O s
43 -3.778498 2 N s 368 3.525741 14 O s
335 3.247180 13 O s 339 3.261432 13 O s
6 -2.847627 1 O s 343 -2.770681 13 O s
Vector 378 Occ=0.000000D+00 E= 1.781287D+01
MO Center= 5.9D-01, -1.8D+00, 6.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.077108 12 N s 223 5.124878 9 O s
219 4.786658 9 O s 364 3.929431 14 O s
335 3.789868 13 O s 368 3.769430 14 O s
339 3.470505 13 O s 43 3.215685 2 N s
372 -3.194014 14 O s 343 -3.017318 13 O s
Vector 379 Occ=0.000000D+00 E= 1.783679D+01
MO Center= -1.2D-01, 1.2D+00, -9.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.133835 2 N s 101 -5.158478 4 C s
6 4.799306 1 O s 10 4.647791 1 O s
159 4.392021 6 C s 223 -4.341545 9 O s
64 4.044623 3 O s 219 -3.997127 9 O s
68 3.890554 3 O s 72 -3.842165 3 O s
Vector 380 Occ=0.000000D+00 E= 1.801300D+01
MO Center= -8.3D-01, 7.5D-01, -9.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.364342 3 O s 14 -5.236806 1 O s
68 -5.219671 3 O s 64 -4.581274 3 O s
10 4.477415 1 O s 343 4.254691 13 O s
6 3.934965 1 O s 159 -3.878382 6 C s
372 -3.827155 14 O s 45 -3.735407 2 N py
Vector 381 Occ=0.000000D+00 E= 1.803527D+01
MO Center= -6.4D-01, -1.0D+00, -1.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.713273 13 O s 372 -5.879153 14 O s
339 -5.267752 13 O s 72 -4.947169 3 O s
368 4.640384 14 O s 335 -4.487833 13 O s
14 4.346245 1 O s 364 4.008455 14 O s
68 3.925135 3 O s 198 -3.863013 8 C s
Vector 382 Occ=0.000000D+00 E= 3.489969D+01
MO Center= 7.1D-01, 6.6D-01, 7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.439951 4 C s 159 -4.458261 6 C s
155 4.293135 6 C s 151 3.671476 6 C s
314 -3.509506 12 N s 126 3.400772 5 C s
194 3.314907 8 C s 122 3.151573 5 C s
147 -2.707795 6 C s 43 -2.627148 2 N s
Vector 383 Occ=0.000000D+00 E= 3.563164D+01
MO Center= 2.7D-01, -3.4D-01, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.016262 8 C s 281 -5.009798 11 C s
277 -4.938643 11 C s 252 -3.427069 10 C s
273 3.167256 11 C s 190 2.948822 8 C s
198 -2.757346 8 C s 186 -2.685628 8 C s
211 -2.255239 8 C dyy 208 -2.081394 8 C dxx
Vector 384 Occ=0.000000D+00 E= 3.572983D+01
MO Center= 5.5D-01, 6.2D-01, 5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.978560 8 C s 126 -5.295051 5 C s
198 -4.689597 8 C s 122 -3.904921 5 C s
281 3.273637 11 C s 190 3.054151 8 C s
118 2.972039 5 C s 130 2.940955 5 C s
252 -2.821307 10 C s 159 -2.793005 6 C s
Vector 385 Occ=0.000000D+00 E= 3.586268D+01
MO Center= 8.5D-01, 4.3D-01, 8.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.982670 6 C s 159 -5.411951 6 C s
126 -5.036450 5 C s 252 -4.679055 10 C s
151 3.686458 6 C s 194 -3.436915 8 C s
147 -3.343344 6 C s 248 -3.160708 10 C s
101 2.761576 4 C s 169 -2.668136 6 C dxx
Vector 386 Occ=0.000000D+00 E= 3.613270D+01
MO Center= -1.8D-01, 5.8D-01, -6.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.439326 4 C s 252 -5.104090 10 C s
93 4.830838 4 C s 89 -3.705537 4 C s
43 -3.206770 2 N s 248 -3.216843 10 C s
111 -2.568233 4 C dxx 116 -2.467533 4 C dzz
114 -2.362565 4 C dyy 244 2.340820 10 C s
Vector 387 Occ=0.000000D+00 E= 3.646344D+01
MO Center= 3.4D-03, 3.0D-01, 1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.278265 11 C s 97 -6.850540 4 C s
252 -6.546533 10 C s 126 4.490402 5 C s
248 -3.413176 10 C s 277 3.381874 11 C s
194 3.323026 8 C s 155 -3.138820 6 C s
122 3.065198 5 C s 93 -2.844006 4 C s
Vector 388 Occ=0.000000D+00 E= 5.107775D+01
MO Center= -6.8D-01, 2.8D-01, -6.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.276902 2 N s 310 -5.228273 12 N s
35 4.238203 2 N s 306 -3.535860 12 N s
31 -3.456020 2 N s 198 2.916035 8 C s
302 2.885809 12 N s 256 -2.634221 10 C s
53 -2.113144 2 N dxx 58 -2.091784 2 N dzz
Vector 389 Occ=0.000000D+00 E= 5.116497D+01
MO Center= -5.8D-01, -5.2D-01, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.493690 12 N s 39 5.687668 2 N s
306 4.179620 12 N s 35 3.460960 2 N s
302 -3.461435 12 N s 31 -2.891019 2 N s
256 2.585031 10 C s 327 -2.205276 12 N dyy
324 -2.125831 12 N dxx 329 -2.075593 12 N dzz
Vector 390 Occ=0.000000D+00 E= 6.750598D+01
MO Center= -3.9D-01, -1.5D+00, -3.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.465325 12 N s 368 4.473291 14 O s
43 -3.881538 2 N s 339 3.548261 13 O s
372 -3.556639 14 O s 364 3.335317 14 O s
343 -3.174315 13 O s 223 -2.971880 9 O s
256 -2.770540 10 C s 360 -2.769991 14 O s
Vector 391 Occ=0.000000D+00 E= 6.753838D+01
MO Center= 1.3D+00, -1.4D+00, 7.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.473119 9 O s 314 5.473735 12 N s
219 4.030790 9 O s 43 3.550720 2 N s
198 3.461637 8 C s 215 -3.455574 9 O s
343 -3.005168 13 O s 339 2.943212 13 O s
368 2.554759 14 O s 155 -2.407725 6 C s
Vector 392 Occ=0.000000D+00 E= 6.771735D+01
MO Center= -3.7D-01, 1.1D+00, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.147834 2 N s 101 -5.630330 4 C s
10 4.937948 1 O s 159 4.725438 6 C s
14 -4.122188 1 O s 72 -3.905873 3 O s
223 -3.879825 9 O s 68 3.758834 3 O s
6 3.453531 1 O s 103 -3.285400 4 C py
Vector 393 Occ=0.000000D+00 E= 6.834788D+01
MO Center= -7.4D-01, 4.3D-01, -6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.969372 3 O s 14 -5.340833 1 O s
68 -5.298860 3 O s 343 5.312718 13 O s
159 -4.738038 6 C s 372 -4.665339 14 O s
10 4.134460 1 O s 339 -4.114618 13 O s
45 -4.027646 2 N py 368 3.558079 14 O s
Vector 394 Occ=0.000000D+00 E= 6.846404D+01
MO Center= -6.3D-01, -6.1D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.316759 13 O s 372 -6.228785 14 O s
72 -6.195604 3 O s 339 -5.319856 13 O s
14 5.275567 1 O s 68 4.548186 3 O s
368 4.446366 14 O s 198 -4.393675 8 C s
317 -4.196001 12 N pz 45 4.093029 2 N py
center of mass
--------------
x = -0.02056462 y = -0.03953149 z = -0.02988077
moments of inertia (a.u.)
------------------
3427.593563331756 285.331049948143 -631.415934821120
285.331049948143 1645.251772647801 825.741894816590
-631.415934821120 825.741894816590 3409.398255125102
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.547225 0.078306 0.078306 0.390613
1 0 1 0 1.225235 0.522038 0.522038 0.181159
1 0 0 1 0.825150 0.392397 0.392397 0.040356
2 2 0 0 -55.862567 -235.330766 -235.330766 414.798964
2 1 1 0 2.733649 69.565032 69.565032 -136.396416
2 1 0 1 -3.050113 -163.271774 -163.271774 323.493434
2 0 2 0 -63.176783 -689.020140 -689.020140 1314.863496
2 0 1 1 8.041403 205.773297 205.773297 -403.505191
2 0 0 2 -56.448062 -240.423461 -240.423461 424.398860
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.663654 2.997129 -4.417150 0.000060 -0.000075 -0.000006
2 N -1.718195 4.002648 -2.589684 0.000015 0.000006 -0.000063
3 O -1.344373 6.248117 -2.301929 -0.000025 0.000046 0.000086
4 C -0.976842 2.350216 -0.522232 -0.000302 -0.000041 -0.000201
5 C 0.678534 3.283562 1.480668 0.000080 0.000034 0.000279
6 C 2.470268 1.718375 2.354149 0.000130 0.000066 0.000043
7 H 3.946404 2.361563 3.613112 -0.000061 0.000018 -0.000004
8 C 2.730571 -0.962869 1.505409 0.000007 0.000012 -0.000135
9 O 4.481056 -2.274247 2.063753 -0.000004 -0.000055 0.000045
10 C 0.345038 -1.963514 0.169470 0.000027 -0.000051 0.000045
11 C -1.062591 -0.134437 -0.702055 0.000045 0.000063 -0.000016
12 N -0.650682 -4.450093 0.878221 -0.000088 -0.000127 0.000030
13 O 0.317495 -5.503469 2.657649 0.000041 0.000029 -0.000025
14 O -2.377715 -5.226171 -0.409990 0.000015 0.000081 -0.000004
15 H 0.614001 5.272837 1.956372 0.000060 -0.000007 -0.000075
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 77.58 |
----------------------------------------
| WALL | 0.04 | 77.67 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -714.57268044 -5.3D-07 0.00023 0.00004 0.00235 0.01105 3554.1
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 1.21187 0.00001
2 Stretch 2 3 1.21419 0.00005
3 Stretch 2 4 1.45447 -0.00004
4 Stretch 4 5 1.46105 0.00023
5 Stretch 4 11 1.31904 -0.00004
6 Stretch 5 6 1.34114 0.00002
7 Stretch 5 15 1.08290 -0.00003
8 Stretch 6 7 1.08160 -0.00004
9 Stretch 6 8 1.49460 0.00011
10 Stretch 8 9 1.19454 0.00004
11 Stretch 8 10 1.54070 0.00003
12 Stretch 10 11 1.30552 0.00005
13 Stretch 10 12 1.46620 0.00003
14 Stretch 12 13 1.20826 -0.00001
15 Stretch 12 14 1.21185 -0.00004
16 Bend 1 2 3 126.65729 0.00005
17 Bend 1 2 4 116.59150 -0.00003
18 Bend 2 4 5 120.27493 0.00001
19 Bend 2 4 11 122.39380 0.00002
20 Bend 3 2 4 116.74883 -0.00002
21 Bend 4 5 6 117.71808 -0.00002
22 Bend 4 5 15 118.57720 0.00001
23 Bend 4 11 10 133.94025 0.00005
24 Bend 5 4 11 114.20023 -0.00004
25 Bend 5 6 7 121.90587 -0.00001
26 Bend 5 6 8 123.22083 -0.00003
27 Bend 6 5 15 122.85557 0.00001
28 Bend 6 8 9 123.27326 0.00000
29 Bend 6 8 10 112.87002 0.00002
30 Bend 7 6 8 114.66225 0.00003
31 Bend 8 10 11 112.01061 0.00002
32 Bend 8 10 12 119.04661 0.00001
33 Bend 9 8 10 123.31249 -0.00002
34 Bend 10 12 13 117.45184 -0.00001
35 Bend 10 12 14 115.54752 -0.00004
36 Bend 11 10 12 123.41382 -0.00003
37 Bend 13 12 14 127.00063 0.00005
38 Torsion 1 2 4 5 165.95079 -0.00005
39 Torsion 1 2 4 11 7.11961 -0.00002
40 Torsion 2 4 5 6 -140.12665 0.00002
41 Torsion 2 4 5 15 29.63037 -0.00001
42 Torsion 2 4 11 10 144.27391 -0.00001
43 Torsion 3 2 4 5 -14.57150 -0.00005
44 Torsion 3 2 4 11 -173.40268 -0.00002
45 Torsion 4 5 6 7 170.13277 0.00001
46 Torsion 4 5 6 8 -4.30441 -0.00001
47 Torsion 4 11 10 8 -5.98805 -0.00001
48 Torsion 4 11 10 12 147.40198 0.00000
49 Torsion 5 4 11 10 -15.73252 0.00001
50 Torsion 5 6 8 9 171.46229 0.00003
51 Torsion 5 6 8 10 -16.75718 0.00001
52 Torsion 6 5 4 11 20.34330 -0.00000
53 Torsion 6 8 10 11 21.29658 0.00002
54 Torsion 6 8 10 12 -133.38354 0.00002
55 Torsion 7 6 5 15 0.84608 0.00003
56 Torsion 7 6 8 9 -3.34238 0.00002
57 Torsion 7 6 8 10 168.43815 -0.00000
58 Torsion 8 6 5 15 -173.59109 0.00002
59 Torsion 8 10 12 13 6.82149 -0.00001
60 Torsion 8 10 12 14 -173.13968 -0.00001
61 Torsion 9 8 10 11 -166.92661 0.00000
62 Torsion 9 8 10 12 38.39327 0.00000
63 Torsion 11 4 5 15 -169.89968 -0.00003
64 Torsion 11 10 12 13 -144.81833 -0.00002
65 Torsion 11 10 12 14 35.22051 -0.00002
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 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 : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37798E-06
Largest S eigenvalue : 5.55436E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.38D-06 1.64D-06 5.55D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Time after variat. SCF: 3559.0
Time prior to 1st pass: 3559.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250246
Stack Space remaining (MW): 62.26 62256748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -714.5726650228 -1.46D+03 5.20D-05 1.11D-04 3591.3
d= 0,ls=0.0,diis 2 -714.5726816942 -1.67D-05 7.66D-06 2.85D-06 3623.5
d= 0,ls=0.0,diis 3 -714.5726814233 2.71D-07 5.52D-06 7.60D-06 3655.7
Total DFT energy = -714.572681423346
One electron energy = -2462.092958926942
Coulomb energy = 1086.683700008528
Exchange-Corr. energy = -89.071110652999
Nuclear repulsion energy = 749.907688148067
Numeric. integr. density = 92.000005320845
Total iterative time = 96.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.928412D+01
MO Center= -7.1D-01, 3.3D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552764 3 O s 60 0.464464 3 O s
72 -0.049948 3 O s 68 0.037846 3 O s
43 0.036855 2 N s 101 -0.034780 4 C s
159 0.031020 6 C s
Vector 2 Occ=2.000000D+00 E=-1.928235D+01
MO Center= -1.4D+00, 1.6D+00, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552756 1 O s 2 0.464503 1 O s
14 -0.041634 1 O s 10 0.036444 1 O s
43 0.032265 2 N s
Vector 3 Occ=2.000000D+00 E=-1.927797D+01
MO Center= 1.7D-01, -2.9D+00, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552747 13 O s 331 0.464472 13 O s
343 -0.047761 13 O s 339 0.037381 13 O s
314 0.036108 12 N s
Vector 4 Occ=2.000000D+00 E=-1.927782D+01
MO Center= 2.4D+00, -1.2D+00, 1.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552733 9 O s 215 0.464536 9 O s
223 0.037662 9 O s
Vector 5 Occ=2.000000D+00 E=-1.927546D+01
MO Center= -1.3D+00, -2.8D+00, -2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552757 14 O s 360 0.464513 14 O s
372 -0.041728 14 O s 368 0.035711 14 O s
314 0.026692 12 N s
Vector 6 Occ=2.000000D+00 E=-1.467093D+01
MO Center= -9.1D-01, 2.1D+00, -1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559289 2 N s 31 0.459266 2 N s
39 0.043282 2 N s
Vector 7 Occ=2.000000D+00 E=-1.466718D+01
MO Center= -3.4D-01, -2.4D+00, 4.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.559293 12 N s 302 0.459266 12 N s
310 0.042825 12 N s
Vector 8 Occ=2.000000D+00 E=-1.039452D+01
MO Center= 1.4D+00, -5.1D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565139 8 C s 186 0.455170 8 C s
194 0.054965 8 C s 190 0.025056 8 C s
Vector 9 Occ=2.000000D+00 E=-1.035901D+01
MO Center= -5.2D-01, 1.2D+00, -2.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564815 4 C s 89 0.454445 4 C s
97 0.063120 4 C s 93 0.031153 4 C s
Vector 10 Occ=2.000000D+00 E=-1.035372D+01
MO Center= 1.8D-01, -1.0D+00, 8.8D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.564242 10 C s 244 0.454093 10 C s
252 0.053831 10 C s 272 0.031421 11 C s
248 0.030891 10 C s 273 0.025377 11 C s
Vector 11 Occ=2.000000D+00 E=-1.034328D+01
MO Center= -5.6D-01, -7.3D-02, -3.7D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.563816 11 C s 273 0.453861 11 C s
281 0.053864 11 C s 277 0.035588 11 C s
243 -0.031691 10 C s 159 -0.029144 6 C s
244 -0.025474 10 C s
Vector 12 Occ=2.000000D+00 E=-1.032205D+01
MO Center= 3.6D-01, 1.7D+00, 7.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564812 5 C s 118 0.454722 5 C s
126 0.046212 5 C s 122 0.030964 5 C s
198 0.026044 8 C s
Vector 13 Occ=2.000000D+00 E=-1.030761D+01
MO Center= 1.3D+00, 9.1D-01, 1.2D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564798 6 C s 147 0.454772 6 C s
155 0.048940 6 C s 159 -0.036855 6 C s
101 0.028892 4 C s 151 0.028392 6 C s
Vector 14 Occ=2.000000D+00 E=-1.317061D+00
MO Center= -9.8D-01, 2.3D+00, -1.6D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.400582 2 N s 6 0.262860 1 O s
64 0.263801 3 O s 10 0.145627 1 O s
68 0.145307 3 O s 31 -0.140813 2 N s
39 0.123439 2 N s 30 -0.093409 2 N s
2 -0.090191 1 O s 60 -0.090480 3 O s
Vector 15 Occ=2.000000D+00 E=-1.312470D+00
MO Center= -4.3D-01, -2.6D+00, 5.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.402142 12 N s 335 0.268082 13 O s
364 0.259972 14 O s 339 0.144245 13 O s
368 0.141725 14 O s 302 -0.140952 12 N s
310 0.122829 12 N s 301 -0.093508 12 N s
331 -0.091724 13 O s 360 -0.089057 14 O s
Vector 16 Occ=2.000000D+00 E=-1.156694D+00
MO Center= 2.0D+00, -1.0D+00, 9.8D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.472538 9 O s 223 0.298746 9 O s
190 0.222213 8 C s 215 -0.160801 9 O s
214 -0.104345 9 O s 186 -0.097472 8 C s
220 -0.089483 9 O px 194 0.088205 8 C s
191 0.077698 8 C px 364 -0.069196 14 O s
Vector 17 Occ=2.000000D+00 E=-1.139568D+00
MO Center= -1.0D+00, 2.3D+00, -1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.354109 1 O s 64 -0.354990 3 O s
68 -0.242063 3 O s 10 0.239636 1 O s
37 -0.172609 2 N py 2 -0.120126 1 O s
60 0.120532 3 O s 33 -0.118792 2 N py
38 -0.112149 2 N pz 66 0.086828 3 O py
Vector 18 Occ=2.000000D+00 E=-1.134350D+00
MO Center= -4.0D-01, -2.6D+00, 5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.351788 13 O s 364 -0.350711 14 O s
339 0.230305 13 O s 368 -0.227435 14 O s
309 0.162634 12 N pz 307 0.141305 12 N px
331 -0.118984 13 O s 360 0.118588 14 O s
305 0.112223 12 N pz 303 0.097535 12 N px
Vector 19 Occ=2.000000D+00 E=-9.835220D-01
MO Center= -3.7D-02, 4.7D-01, 4.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.276305 4 C s 277 0.263834 11 C s
248 0.206960 10 C s 122 0.190742 5 C s
151 0.125512 6 C s 89 -0.099993 4 C s
273 -0.096719 11 C s 190 0.090182 8 C s
223 -0.085942 9 O s 219 -0.082379 9 O s
Vector 20 Occ=2.000000D+00 E=-9.001283D-01
MO Center= -1.6D-01, -2.8D-01, 2.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.320097 10 C s 93 -0.208883 4 C s
122 -0.153281 5 C s 308 0.133692 12 N py
364 -0.117705 14 O s 244 -0.114902 10 C s
306 0.114094 12 N s 314 -0.114014 12 N s
335 -0.106876 13 O s 198 0.094911 8 C s
Vector 21 Occ=2.000000D+00 E=-8.630304D-01
MO Center= 4.0D-01, 1.1D+00, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.319299 6 C s 122 0.219061 5 C s
93 -0.166449 4 C s 277 -0.135857 11 C s
35 -0.125968 2 N s 190 0.120028 8 C s
147 -0.117238 6 C s 6 0.115191 1 O s
155 0.111320 6 C s 43 0.105625 2 N s
Vector 22 Occ=2.000000D+00 E=-7.882805D-01
MO Center= -3.0D-01, -3.3D-01, -2.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.256660 11 C s 306 -0.215535 12 N s
250 0.154135 10 C py 335 0.152117 13 O s
35 -0.150242 2 N s 308 -0.142877 12 N py
364 0.137297 14 O s 95 -0.134057 4 C py
339 0.132930 13 O s 314 0.129748 12 N s
Vector 23 Occ=2.000000D+00 E=-7.436555D-01
MO Center= 3.8D-01, 6.9D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.263544 8 C s 122 -0.228586 5 C s
35 0.193097 2 N s 219 -0.147135 9 O s
151 0.136450 6 C s 6 -0.133800 1 O s
223 -0.126238 9 O s 10 -0.114692 1 O s
64 -0.112835 3 O s 126 -0.113201 5 C s
Vector 24 Occ=2.000000D+00 E=-6.737913D-01
MO Center= 2.1D-01, 4.8D-02, 3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.195260 12 N s 248 -0.177955 10 C s
151 0.176199 6 C s 122 -0.172102 5 C s
364 -0.143746 14 O s 256 0.141652 10 C s
368 -0.136792 14 O s 95 -0.135000 4 C py
277 0.130835 11 C s 335 -0.124354 13 O s
Vector 25 Occ=2.000000D+00 E=-6.602499D-01
MO Center= 3.2D-01, 9.2D-02, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.238825 8 C s 277 -0.166483 11 C s
93 0.161999 4 C s 35 -0.154262 2 N s
249 0.146651 10 C px 279 0.135060 11 C py
223 -0.127885 9 O s 219 -0.124590 9 O s
151 -0.122219 6 C s 6 0.119331 1 O s
Vector 26 Occ=2.000000D+00 E=-6.255031D-01
MO Center= -7.1D-01, 1.2D+00, -9.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.217347 3 O s 64 0.201602 3 O s
6 0.191887 1 O s 10 0.188543 1 O s
35 -0.186230 2 N s 38 0.146929 2 N pz
66 0.136490 3 O py 8 -0.131193 1 O py
339 0.128126 13 O s 335 0.126693 13 O s
Vector 27 Occ=2.000000D+00 E=-6.123119D-01
MO Center= -5.2D-01, -1.3D+00, -3.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.202225 14 O s 364 0.196252 14 O s
339 0.148243 13 O s 306 -0.145036 12 N s
367 -0.141907 14 O pz 335 0.139395 13 O s
307 0.131000 12 N px 308 0.131649 12 N py
336 0.128737 13 O px 256 -0.122534 10 C s
Vector 28 Occ=2.000000D+00 E=-6.045926D-01
MO Center= -7.8D-01, 1.5D+00, -1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.274324 2 N px 32 0.173564 2 N px
40 0.168593 2 N px 7 0.149549 1 O px
65 0.149628 3 O px 198 0.138246 8 C s
38 -0.122847 2 N pz 287 0.114739 11 C py
69 0.108015 3 O px 11 0.107305 1 O px
Vector 29 Occ=2.000000D+00 E=-5.991729D-01
MO Center= -3.2D-01, -1.1D+00, 1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.397967 6 C s 101 -0.269723 4 C s
308 -0.191738 12 N py 252 0.164179 10 C s
256 -0.164646 10 C s 103 -0.145638 4 C py
307 0.136713 12 N px 309 -0.135644 12 N pz
36 -0.128323 2 N px 338 -0.127335 13 O pz
Vector 30 Occ=2.000000D+00 E=-5.838754D-01
MO Center= -2.1D-01, 1.9D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.217047 8 C s 309 -0.167561 12 N pz
68 -0.164425 3 O s 10 0.150182 1 O s
37 0.142437 2 N py 64 -0.139824 3 O s
130 -0.137869 5 C s 66 -0.136008 3 O py
6 0.129745 1 O s 339 0.128861 13 O s
Vector 31 Occ=2.000000D+00 E=-5.670713D-01
MO Center= -5.8D-01, -6.7D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.274180 6 C s 339 0.195869 13 O s
101 -0.189248 4 C s 368 -0.186917 14 O s
335 0.167135 13 O s 10 -0.165734 1 O s
364 -0.157286 14 O s 309 -0.149489 12 N pz
68 0.145072 3 O s 66 0.134973 3 O py
Vector 32 Occ=2.000000D+00 E=-5.534710D-01
MO Center= 3.8D-01, -9.2D-02, 4.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.139258 9 O py 124 0.129599 5 C py
307 0.123574 12 N px 159 -0.119231 6 C s
368 0.116745 14 O s 256 0.114356 10 C s
152 0.108330 6 C px 10 -0.106824 1 O s
123 -0.107217 5 C px 219 -0.106778 9 O s
Vector 33 Occ=2.000000D+00 E=-5.492997D-01
MO Center= 8.7D-01, 1.5D-01, 5.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.180217 9 O px 219 0.176383 9 O s
223 0.174438 9 O s 192 0.137147 8 C py
216 0.126340 9 O px 224 0.123252 9 O px
124 -0.119697 5 C py 101 -0.105985 4 C s
190 -0.101589 8 C s 389 -0.100874 15 H s
Vector 34 Occ=2.000000D+00 E=-5.100069D-01
MO Center= 1.4D+00, -1.5D-01, 9.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.189931 8 C px 223 -0.169127 9 O s
221 0.166424 9 O py 222 -0.154048 9 O pz
124 -0.128195 5 C py 187 0.124887 8 C px
219 -0.120781 9 O s 154 -0.119478 6 C pz
217 0.115226 9 O py 226 -0.114387 9 O pz
Vector 35 Occ=2.000000D+00 E=-4.906295D-01
MO Center= 1.5D+00, -3.8D-01, 7.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.205405 8 C pz 220 -0.191009 9 O px
222 0.174809 9 O pz 226 0.148167 9 O pz
152 -0.139172 6 C px 224 -0.136208 9 O px
189 0.131911 8 C pz 216 -0.130282 9 O px
197 0.123134 8 C pz 218 0.114617 9 O pz
Vector 36 Occ=2.000000D+00 E=-4.772378D-01
MO Center= 9.2D-01, 1.1D+00, 9.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.166625 7 H s 192 -0.143766 8 C py
389 -0.133509 15 H s 175 0.126821 7 H s
124 -0.124174 5 C py 154 0.118902 6 C pz
256 -0.117882 10 C s 93 0.113947 4 C s
220 -0.108941 9 O px 125 -0.106449 5 C pz
Vector 37 Occ=2.000000D+00 E=-4.290287D-01
MO Center= 3.1D-01, 2.6D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.331069 8 C s 130 -0.218234 5 C s
101 0.189235 4 C s 222 0.185535 9 O pz
94 0.166577 4 C px 159 -0.167025 6 C s
226 0.155932 9 O pz 98 0.154205 4 C px
280 -0.139430 11 C pz 102 0.138064 4 C px
Vector 38 Occ=2.000000D+00 E=-3.771037D-01
MO Center= -4.8D-01, 1.3D+00, -6.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.235948 3 O pz 71 0.216961 3 O pz
63 0.160907 3 O pz 9 0.141964 1 O pz
65 0.141270 3 O px 69 0.128726 3 O px
97 -0.122579 4 C s 280 0.117774 11 C pz
336 0.115395 13 O px 13 0.110156 1 O pz
Vector 39 Occ=2.000000D+00 E=-3.736626D-01
MO Center= 1.0D-01, -1.6D+00, 3.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.245524 14 O py 370 0.220492 14 O py
252 -0.214918 10 C s 256 -0.213077 10 C s
159 0.184351 6 C s 221 -0.175157 9 O py
362 0.168555 14 O py 225 -0.153737 9 O py
257 -0.151410 10 C px 281 0.148206 11 C s
Vector 40 Occ=2.000000D+00 E=-3.712635D-01
MO Center= -7.2D-01, 1.7D+00, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.252489 1 O px 11 0.221138 1 O px
65 -0.222127 3 O px 69 -0.198378 3 O px
67 0.179771 3 O pz 3 0.170054 1 O px
71 0.160550 3 O pz 61 -0.148683 3 O px
63 0.121336 3 O pz 283 0.098818 11 C py
Vector 41 Occ=2.000000D+00 E=-3.645438D-01
MO Center= -4.7D-01, -5.7D-01, -1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.163263 14 O pz 336 0.159848 13 O px
281 0.155112 11 C s 371 0.144699 14 O pz
340 0.137375 13 O px 9 -0.126633 1 O pz
159 0.125387 6 C s 337 -0.125068 13 O py
365 -0.125278 14 O px 8 0.120718 1 O py
Vector 42 Occ=2.000000D+00 E=-3.618194D-01
MO Center= -7.2D-01, -5.9D-01, -5.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.309273 8 C s 8 0.206695 1 O py
130 -0.202021 5 C s 337 0.201502 13 O py
12 0.189917 1 O py 341 0.181857 13 O py
365 0.171684 14 O px 9 -0.153104 1 O pz
369 0.145962 14 O px 4 0.140351 1 O py
Vector 43 Occ=2.000000D+00 E=-3.529629D-01
MO Center= -4.7D-01, 2.6D-01, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.238075 3 O pz 71 0.218354 3 O pz
8 0.208867 1 O py 336 -0.203969 13 O px
12 0.180899 1 O py 340 -0.177480 13 O px
63 0.161640 3 O pz 4 0.142641 1 O py
337 -0.139840 13 O py 332 -0.138507 13 O px
Vector 44 Occ=2.000000D+00 E=-3.491292D-01
MO Center= 3.7D-01, -1.5D-01, 2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.185269 9 O py 225 0.163752 9 O py
8 0.139013 1 O py 125 0.139417 5 C pz
154 0.130785 6 C pz 12 0.126391 1 O py
366 0.126750 14 O py 217 0.124890 9 O py
278 0.117520 11 C px 370 0.112147 14 O py
Vector 45 Occ=2.000000D+00 E=-3.406885D-01
MO Center= -4.2D-01, -1.5D+00, 9.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.242586 14 O py 370 0.228475 14 O py
367 -0.194321 14 O pz 371 -0.170007 14 O pz
256 -0.163530 10 C s 362 0.163543 14 O py
257 -0.159184 10 C px 341 -0.133156 13 O py
363 -0.132372 14 O pz 337 -0.127893 13 O py
Vector 46 Occ=2.000000D+00 E=-3.111496D-01
MO Center= 4.6D-01, -6.5D-02, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.188836 9 O pz 226 0.168028 9 O pz
94 -0.154875 4 C px 278 -0.149154 11 C px
249 0.134780 10 C px 218 0.127579 9 O pz
98 -0.124165 4 C px 282 -0.119164 11 C px
96 0.116209 4 C pz 100 0.111593 4 C pz
Vector 47 Occ=0.000000D+00 E=-1.927127D-01
MO Center= 7.8D-02, 2.8D-02, 1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.263561 6 C s 314 -0.235684 12 N s
278 -0.196744 11 C px 101 -0.194756 4 C s
281 0.191262 11 C s 282 -0.189370 11 C px
198 -0.159877 8 C s 280 -0.150493 11 C pz
43 -0.139119 2 N s 284 -0.137497 11 C pz
Vector 48 Occ=0.000000D+00 E=-1.175970D-01
MO Center= -6.3D-01, 5.7D-01, -7.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.354345 6 C s 40 -0.266187 2 N px
36 -0.242572 2 N px 257 -0.242104 10 C px
256 -0.238491 10 C s 11 0.197127 1 O px
69 0.198088 3 O px 284 -0.191515 11 C pz
198 0.187976 8 C s 65 0.177564 3 O px
Vector 49 Occ=0.000000D+00 E=-1.125932D-01
MO Center= 1.9D-01, -5.5D-01, 3.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.492835 8 C s 256 -0.390968 10 C s
159 0.359674 6 C s 130 -0.301257 5 C s
257 -0.229617 10 C px 131 -0.202764 5 C px
259 -0.202054 10 C pz 197 -0.196222 8 C pz
252 -0.189555 10 C s 129 0.172816 5 C pz
Vector 50 Occ=0.000000D+00 E=-4.513565D-02
MO Center= 6.6D-02, -5.1D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.279667 5 C px 255 -0.278507 10 C pz
259 -0.268852 10 C pz 43 0.243530 2 N s
133 -0.235159 5 C pz 159 0.227078 6 C s
162 0.223673 6 C pz 127 0.220989 5 C px
104 0.217564 4 C pz 311 -0.215683 12 N px
Vector 51 Occ=0.000000D+00 E=-3.552852D-02
MO Center= 3.9D-01, 6.2D-01, 2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.366672 8 C s 101 1.044033 4 C s
159 -0.954411 6 C s 130 -0.894673 5 C s
102 0.718425 4 C px 259 -0.686412 10 C pz
256 -0.649303 10 C s 314 0.615933 12 N s
257 -0.466582 10 C px 178 0.457955 7 H s
Vector 52 Occ=0.000000D+00 E=-1.051187D-02
MO Center= 1.0D+00, 2.3D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.365341 15 H s 178 1.966306 7 H s
132 -1.759144 5 C py 43 -1.396731 2 N s
160 -1.045579 6 C px 104 -0.976582 4 C pz
103 0.948156 4 C py 162 -0.932301 6 C pz
102 -0.782711 4 C px 130 -0.698175 5 C s
Vector 53 Occ=0.000000D+00 E= 1.512706D-02
MO Center= 6.1D-01, 7.6D-01, 5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.525682 2 N s 101 -2.428917 4 C s
103 -2.430389 4 C py 314 2.178085 12 N s
178 2.111720 7 H s 130 -1.896295 5 C s
104 1.343886 4 C pz 285 -1.270666 11 C s
72 -1.126721 3 O s 257 1.115192 10 C px
Vector 54 Occ=0.000000D+00 E= 1.686268D-02
MO Center= 8.7D-01, 8.4D-01, 6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.256402 6 C s 101 -3.773479 4 C s
391 -2.921616 15 H s 103 -2.792181 4 C py
178 2.795669 7 H s 132 2.738941 5 C py
314 -2.135399 12 N s 160 -2.000987 6 C px
162 -1.874248 6 C pz 43 1.861947 2 N s
Vector 55 Occ=0.000000D+00 E= 2.610885D-02
MO Center= 6.6D-01, 1.2D+00, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -3.596443 15 H s 178 3.480395 7 H s
159 3.141264 6 C s 132 2.717362 5 C py
256 -2.556159 10 C s 257 -2.385019 10 C px
198 2.333938 8 C s 160 -2.242136 6 C px
161 -1.518244 6 C py 43 -1.503036 2 N s
Vector 56 Occ=0.000000D+00 E= 3.844902D-02
MO Center= 3.4D-01, 8.5D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.537159 5 C pz 161 -1.402959 6 C py
199 -1.299134 8 C px 256 -1.263395 10 C s
101 1.205291 4 C s 257 -1.163893 10 C px
198 1.086980 8 C s 14 0.950604 1 O s
72 0.823218 3 O s 372 -0.779018 14 O s
Vector 57 Occ=0.000000D+00 E= 5.402812D-02
MO Center= 2.9D-02, -1.6D-01, 3.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.084335 8 C s 130 -9.082761 5 C s
258 -4.749382 10 C py 256 -3.444305 10 C s
103 -3.421429 4 C py 104 3.308284 4 C pz
287 3.321233 11 C py 43 3.119361 2 N s
161 3.043738 6 C py 102 2.767106 4 C px
Vector 58 Occ=0.000000D+00 E= 5.520868D-02
MO Center= -6.1D-01, 1.6D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.180478 6 C s 178 -2.352828 7 H s
43 -2.279789 2 N s 101 -2.023053 4 C s
14 1.998837 1 O s 391 1.887436 15 H s
199 1.618530 8 C px 161 1.574514 6 C py
131 -1.544005 5 C px 372 1.529980 14 O s
Vector 59 Occ=0.000000D+00 E= 6.506514D-02
MO Center= 1.5D+00, 3.3D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.601125 4 C s 159 -10.205050 6 C s
198 7.572714 8 C s 133 4.051148 5 C pz
104 3.913887 4 C pz 131 3.889648 5 C px
199 -3.611306 8 C px 102 3.539876 4 C px
314 -3.165826 12 N s 130 -3.144008 5 C s
Vector 60 Occ=0.000000D+00 E= 7.126124D-02
MO Center= 3.7D-01, 4.3D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.350757 8 C s 256 -7.322483 10 C s
130 -6.910648 5 C s 259 -5.001871 10 C pz
257 -4.444230 10 C px 287 3.791872 11 C py
101 3.470734 4 C s 199 -2.797274 8 C px
285 -2.524873 11 C s 102 2.488330 4 C px
Vector 61 Occ=0.000000D+00 E= 7.931528D-02
MO Center= 4.5D-01, 6.5D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.571105 6 C s 43 3.258985 2 N s
256 2.766577 10 C s 161 2.339413 6 C py
201 2.322674 8 C pz 102 2.105207 4 C px
200 2.101582 8 C py 257 2.068881 10 C px
72 -1.857868 3 O s 14 -1.782302 1 O s
Vector 62 Occ=0.000000D+00 E= 9.876616D-02
MO Center= 2.0D-01, 1.1D+00, 5.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.287111 6 C s 132 6.384279 5 C py
391 -5.954929 15 H s 257 -4.589250 10 C px
314 -4.384117 12 N s 287 3.689294 11 C py
201 -3.189321 8 C pz 160 2.989103 6 C px
199 -2.941405 8 C px 286 2.952327 11 C px
Vector 63 Occ=0.000000D+00 E= 1.003023D-01
MO Center= 9.4D-01, 1.0D+00, 6.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.257743 6 C s 256 -8.115967 10 C s
200 -6.365260 8 C py 257 -6.030856 10 C px
178 5.195129 7 H s 259 -4.162362 10 C pz
104 -4.125311 4 C pz 43 -3.996510 2 N s
162 -3.803449 6 C pz 287 3.659020 11 C py
Vector 64 Occ=0.000000D+00 E= 1.030204D-01
MO Center= 1.0D+00, 6.7D-01, 7.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.614874 4 C s 178 -3.327424 7 H s
198 3.241544 8 C s 133 2.992719 5 C pz
131 2.788797 5 C px 200 -2.709389 8 C py
391 -2.412107 15 H s 287 2.057775 11 C py
227 -1.931486 9 O s 259 1.685933 10 C pz
Vector 65 Occ=0.000000D+00 E= 1.125206D-01
MO Center= -9.4D-02, -4.2D-01, 9.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.535433 6 C s 101 -8.285806 4 C s
198 -6.934422 8 C s 103 -5.065626 4 C py
43 4.536327 2 N s 102 -3.875721 4 C px
130 3.861145 5 C s 200 -3.582786 8 C py
372 3.235129 14 O s 133 -3.150822 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.192879D-01
MO Center= 5.9D-01, 5.8D-01, 7.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -11.479210 10 C s 198 11.291890 8 C s
259 -8.577095 10 C pz 314 7.582858 12 N s
257 -6.996919 10 C px 133 5.628715 5 C pz
162 -5.218462 6 C pz 200 -5.205741 8 C py
287 5.190030 11 C py 199 -5.161321 8 C px
Vector 67 Occ=0.000000D+00 E= 1.222044D-01
MO Center= 3.5D-01, 4.0D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.075409 10 C px 256 3.858264 10 C s
178 -3.785275 7 H s 132 -3.470383 5 C py
259 3.410219 10 C pz 161 3.031201 6 C py
200 3.013876 8 C py 314 -2.936967 12 N s
288 -2.752835 11 C pz 343 2.635772 13 O s
Vector 68 Occ=0.000000D+00 E= 1.248127D-01
MO Center= 3.4D-02, 4.0D-01, 5.2D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.368604 4 C s 198 8.626965 8 C s
256 -7.759958 10 C s 259 -7.048635 10 C pz
102 5.180780 4 C px 103 5.166393 4 C py
131 5.008488 5 C px 200 -4.460381 8 C py
130 -4.057630 5 C s 159 -4.068599 6 C s
Vector 69 Occ=0.000000D+00 E= 1.301463D-01
MO Center= 3.7D-01, 3.7D-01, 6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -18.234473 8 C s 159 16.820475 6 C s
101 -14.614378 4 C s 130 13.073941 5 C s
103 -8.710266 4 C py 43 8.514441 2 N s
314 -7.130288 12 N s 258 -5.189271 10 C py
133 -4.611521 5 C pz 131 -4.300139 5 C px
Vector 70 Occ=0.000000D+00 E= 1.333273D-01
MO Center= 8.5D-01, 1.7D+00, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.938942 6 C s 132 11.923990 5 C py
101 -10.385825 4 C s 391 -9.269639 15 H s
160 -8.795307 6 C px 178 8.158660 7 H s
102 -5.746970 4 C px 256 -5.418113 10 C s
103 -5.238676 4 C py 257 -5.130927 10 C px
Vector 71 Occ=0.000000D+00 E= 1.347502D-01
MO Center= 2.3D-01, 3.7D-02, 4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 5.966254 6 C py 198 4.746734 8 C s
130 -4.639601 5 C s 43 4.395626 2 N s
160 -3.538370 6 C px 201 3.440397 8 C pz
199 3.417183 8 C px 286 3.253059 11 C px
101 -3.073317 4 C s 72 -2.983348 3 O s
Vector 72 Occ=0.000000D+00 E= 1.455016D-01
MO Center= 1.5D-01, 2.5D-01, 6.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.729342 6 C s 256 -15.409417 10 C s
101 -14.597185 4 C s 198 8.123673 8 C s
314 7.021084 12 N s 257 -6.862165 10 C px
200 -6.628568 8 C py 130 -5.946499 5 C s
131 -5.482696 5 C px 285 -4.991299 11 C s
Vector 73 Occ=0.000000D+00 E= 1.545023D-01
MO Center= 2.3D-01, 6.7D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.293045 6 C s 256 -16.965912 10 C s
198 15.245669 8 C s 200 -10.986406 8 C py
257 -9.220448 10 C px 199 -8.839328 8 C px
130 -7.194439 5 C s 201 -6.791519 8 C pz
131 -5.583228 5 C px 101 -5.118417 4 C s
Vector 74 Occ=0.000000D+00 E= 1.602741D-01
MO Center= 2.6D-01, 4.6D-01, -2.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.281004 6 C s 200 -9.769820 8 C py
256 -9.008794 10 C s 257 -8.792277 10 C px
201 -7.533578 8 C pz 72 6.082465 3 O s
45 -5.370517 2 N py 161 -5.172123 6 C py
104 4.948034 4 C pz 130 4.166275 5 C s
Vector 75 Occ=0.000000D+00 E= 1.646503D-01
MO Center= 2.4D-02, -3.7D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.573457 10 C s 159 -10.117664 6 C s
198 -8.985451 8 C s 199 8.637710 8 C px
200 8.425096 8 C py 43 -6.924524 2 N s
314 -6.774248 12 N s 285 6.207052 11 C s
372 5.615289 14 O s 161 5.459312 6 C py
Vector 76 Occ=0.000000D+00 E= 1.698087D-01
MO Center= -2.1D-01, 5.6D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.598058 4 C s 43 19.261283 2 N s
103 -17.279716 4 C py 257 17.152569 10 C px
198 -15.086065 8 C s 256 13.219357 10 C s
259 11.079282 10 C pz 133 -10.988971 5 C pz
131 -10.423308 5 C px 200 9.325713 8 C py
Vector 77 Occ=0.000000D+00 E= 1.760689D-01
MO Center= -1.6D-01, -1.5D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.806881 6 C s 101 -17.861040 4 C s
104 -12.704403 4 C pz 314 -12.662628 12 N s
131 -12.444186 5 C px 43 -9.705015 2 N s
133 -8.977182 5 C pz 160 -7.896389 6 C px
161 7.357453 6 C py 258 -6.230444 10 C py
Vector 78 Occ=0.000000D+00 E= 1.833415D-01
MO Center= -3.6D-01, -8.0D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 50.015986 8 C s 130 -34.591191 5 C s
256 -17.950463 10 C s 257 -12.975418 10 C px
104 12.750880 4 C pz 43 11.820489 2 N s
259 -11.212915 10 C pz 101 10.326356 4 C s
287 8.644880 11 C py 285 -8.324102 11 C s
Vector 79 Occ=0.000000D+00 E= 1.868061D-01
MO Center= 1.3D-01, -3.7D-02, -2.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 31.196765 8 C s 130 -23.317198 5 C s
314 -15.544161 12 N s 101 13.609208 4 C s
258 -13.207361 10 C py 159 -12.267264 6 C s
287 9.723899 11 C py 257 -7.895996 10 C px
104 6.579915 4 C pz 343 6.529519 13 O s
Vector 80 Occ=0.000000D+00 E= 1.923345D-01
MO Center= 3.7D-01, 3.0D-01, 4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 63.780921 6 C s 101 -48.670445 4 C s
131 -24.673368 5 C px 103 -20.418003 4 C py
104 -19.602564 4 C pz 133 -16.460436 5 C pz
161 15.473944 6 C py 160 -14.900585 6 C px
256 -14.588531 10 C s 130 -14.167577 5 C s
Vector 81 Occ=0.000000D+00 E= 1.992923D-01
MO Center= 2.9D-03, 3.3D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.381467 8 C s 130 -18.548565 5 C s
161 17.161409 6 C py 101 -12.683362 4 C s
133 -12.508840 5 C pz 131 -11.836956 5 C px
159 10.058161 6 C s 160 -9.603820 6 C px
200 9.256845 8 C py 103 -6.491440 4 C py
Vector 82 Occ=0.000000D+00 E= 2.004568D-01
MO Center= 1.4D-01, 5.8D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.424048 6 C s 198 30.997093 8 C s
130 -19.887617 5 C s 101 -18.249802 4 C s
256 -16.292275 10 C s 131 -14.081242 5 C px
257 -13.894913 10 C px 161 11.048438 6 C py
133 -10.314371 5 C pz 259 -9.010005 10 C pz
Vector 83 Occ=0.000000D+00 E= 2.057946D-01
MO Center= 9.3D-01, -4.4D-03, 4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 39.790901 6 C py 130 -30.305672 5 C s
198 30.321314 8 C s 200 27.999425 8 C py
256 27.376648 10 C s 257 22.302239 10 C px
131 -19.482631 5 C px 133 -17.496694 5 C pz
160 -17.518535 6 C px 159 -17.384568 6 C s
Vector 84 Occ=0.000000D+00 E= 2.100494D-01
MO Center= -7.1D-01, 3.1D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.365967 8 C s 130 -18.468698 5 C s
161 15.525323 6 C py 131 -11.287881 5 C px
43 10.619428 2 N s 200 8.436091 8 C py
101 -7.665476 4 C s 201 6.911335 8 C pz
160 -5.932062 6 C px 259 -5.938510 10 C pz
Vector 85 Occ=0.000000D+00 E= 2.209420D-01
MO Center= 3.2D-02, -9.2D-01, 9.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 21.788263 10 C s 257 16.477446 10 C px
259 13.892123 10 C pz 314 -12.105943 12 N s
161 11.770608 6 C py 200 11.059424 8 C py
103 -8.558224 4 C py 343 8.233667 13 O s
159 -7.739619 6 C s 315 -7.744917 12 N px
Vector 86 Occ=0.000000D+00 E= 2.337610D-01
MO Center= -2.2D-01, 4.3D-04, 3.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.263846 6 C s 101 -22.174180 4 C s
198 -13.524659 8 C s 256 -13.525024 10 C s
130 11.395138 5 C s 200 -9.606857 8 C py
257 -9.572042 10 C px 102 -9.286887 4 C px
161 -9.221278 6 C py 104 -8.303246 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.445307D-01
MO Center= -6.9D-01, 6.1D-01, -6.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 17.477970 6 C py 256 16.911254 10 C s
101 -14.564986 4 C s 131 -14.521744 5 C px
133 -14.278002 5 C pz 287 -12.401285 11 C py
257 12.010390 10 C px 200 11.721112 8 C py
314 -9.846085 12 N s 199 7.528654 8 C px
Vector 88 Occ=0.000000D+00 E= 2.463674D-01
MO Center= 2.5D-02, 9.8D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 36.903205 6 C s 101 -33.533386 4 C s
43 16.231671 2 N s 131 -13.765829 5 C px
133 -12.824624 5 C pz 103 -11.587768 4 C py
161 8.992539 6 C py 102 -8.126081 4 C px
160 -7.740020 6 C px 256 -6.505871 10 C s
Vector 89 Occ=0.000000D+00 E= 2.513070D-01
MO Center= -2.1D-01, -2.1D-01, -6.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 38.570690 6 C s 256 -27.767278 10 C s
198 17.371221 8 C s 257 -16.967842 10 C px
101 -15.580501 4 C s 200 -12.518802 8 C py
287 10.640689 11 C py 132 9.271968 5 C py
130 -8.875697 5 C s 259 -8.732847 10 C pz
Vector 90 Occ=0.000000D+00 E= 2.589794D-01
MO Center= -2.5D-01, 1.2D+00, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.314683 12 N s 132 -10.176308 5 C py
256 -9.925019 10 C s 159 8.755514 6 C s
391 7.947515 15 H s 101 -7.672565 4 C s
43 6.445639 2 N s 198 -6.225527 8 C s
285 -5.991960 11 C s 259 -5.833551 10 C pz
Vector 91 Occ=0.000000D+00 E= 2.674480D-01
MO Center= 1.6D+00, -8.1D-01, 6.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.415197 8 C s 159 15.649563 6 C s
130 -14.975818 5 C s 101 -11.620890 4 C s
161 10.479536 6 C py 131 -10.148457 5 C px
133 -6.838350 5 C pz 259 -6.351780 10 C pz
317 6.306039 12 N pz 160 -5.940219 6 C px
Vector 92 Occ=0.000000D+00 E= 2.759888D-01
MO Center= -3.6D-01, 4.3D-01, -3.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -17.959565 10 C px 101 17.439693 4 C s
256 -17.164894 10 C s 161 -15.970938 6 C py
200 -15.082308 8 C py 133 14.842937 5 C pz
103 13.000706 4 C py 131 12.554901 5 C px
259 -11.069257 10 C pz 199 -9.041414 8 C px
Vector 93 Occ=0.000000D+00 E= 2.830484D-01
MO Center= 3.6D-02, 5.1D-01, -2.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 16.155364 10 C s 161 14.978802 6 C py
259 14.259620 10 C pz 314 -13.765559 12 N s
131 -12.192577 5 C px 103 -11.817241 4 C py
133 -10.045205 5 C pz 200 9.489608 8 C py
258 -8.623500 10 C py 257 7.808470 10 C px
Vector 94 Occ=0.000000D+00 E= 2.899318D-01
MO Center= 6.5D-01, -4.5D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 13.634848 8 C py 160 -12.024727 6 C px
103 -9.100071 4 C py 130 -7.952462 5 C s
101 -7.394713 4 C s 258 -7.146552 10 C py
43 6.538769 2 N s 257 6.325371 10 C px
132 6.117212 5 C py 256 6.031781 10 C s
Vector 95 Occ=0.000000D+00 E= 2.935692D-01
MO Center= -1.5D-01, 2.8D-01, 5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 23.946931 6 C py 130 -16.215592 5 C s
133 -14.864029 5 C pz 256 14.624959 10 C s
200 14.491608 8 C py 198 13.374592 8 C s
131 -12.470566 5 C px 160 -11.014903 6 C px
257 10.795744 10 C px 101 -9.461683 4 C s
Vector 96 Occ=0.000000D+00 E= 2.967347D-01
MO Center= 4.3D-01, -2.6D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.411491 4 C pz 159 -9.207172 6 C s
101 7.587292 4 C s 160 5.901957 6 C px
131 5.410943 5 C px 43 5.050398 2 N s
162 4.803823 6 C pz 314 4.615420 12 N s
46 -4.529382 2 N pz 178 -4.086879 7 H s
Vector 97 Occ=0.000000D+00 E= 3.009223D-01
MO Center= -4.4D-02, 6.9D-01, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.923625 12 N s 159 6.617494 6 C s
287 5.906609 11 C py 256 -5.852530 10 C s
198 -5.453160 8 C s 130 4.797385 5 C s
101 -4.743552 4 C s 200 -4.437713 8 C py
43 -4.341217 2 N s 194 -4.152769 8 C s
Vector 98 Occ=0.000000D+00 E= 3.060027D-01
MO Center= -7.1D-01, 5.3D-01, -6.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 28.493091 8 C s 101 23.469825 4 C s
159 -20.640594 6 C s 130 -15.300882 5 C s
103 14.834961 4 C py 102 11.677956 4 C px
45 -9.717714 2 N py 257 -8.839264 10 C px
44 -8.063702 2 N px 72 7.941461 3 O s
Vector 99 Occ=0.000000D+00 E= 3.112389D-01
MO Center= -1.7D-01, -3.4D-01, 3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.276857 8 C s 130 -18.674165 5 C s
161 13.357859 6 C py 314 10.099713 12 N s
102 9.420334 4 C px 200 8.580910 8 C py
43 -8.480973 2 N s 159 -7.912937 6 C s
131 -7.110932 5 C px 287 6.683343 11 C py
Vector 100 Occ=0.000000D+00 E= 3.184561D-01
MO Center= 1.0D-01, 7.1D-02, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.130651 4 C s 159 -38.789369 6 C s
131 21.281808 5 C px 161 -17.090620 6 C py
104 16.851970 4 C pz 133 15.950489 5 C pz
103 11.830994 4 C py 160 10.210697 6 C px
287 8.607211 11 C py 257 -8.456275 10 C px
Vector 101 Occ=0.000000D+00 E= 3.274217D-01
MO Center= 5.9D-01, -7.0D-01, 6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.136822 8 C s 159 28.236699 6 C s
130 -22.416925 5 C s 101 -16.886180 4 C s
256 -15.016567 10 C s 160 -13.009091 6 C px
161 11.554598 6 C py 131 -11.455373 5 C px
132 10.590624 5 C py 257 -9.350895 10 C px
Vector 102 Occ=0.000000D+00 E= 3.360028D-01
MO Center= 5.2D-01, -1.1D-01, -3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.555307 6 C s 101 -13.391101 4 C s
198 12.822792 8 C s 131 -11.096191 5 C px
130 -10.978114 5 C s 161 8.551089 6 C py
103 -8.136370 4 C py 104 -6.983906 4 C pz
133 -6.951351 5 C pz 259 -6.530727 10 C pz
Vector 103 Occ=0.000000D+00 E= 3.390339D-01
MO Center= 7.5D-03, 6.7D-01, 7.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.582678 6 C s 101 -10.307747 4 C s
287 -8.889270 11 C py 288 8.139134 11 C pz
45 -7.904657 2 N py 259 -6.948086 10 C pz
132 5.974478 5 C py 258 5.686471 10 C py
103 5.520663 4 C py 130 5.462634 5 C s
Vector 104 Occ=0.000000D+00 E= 3.399435D-01
MO Center= 1.1D+00, -7.1D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -7.476372 8 C pz 259 7.336631 10 C pz
104 7.273904 4 C pz 159 -6.924775 6 C s
288 -6.780990 11 C pz 101 6.089655 4 C s
317 -5.802187 12 N pz 199 -5.741720 8 C px
161 -5.397980 6 C py 198 4.748577 8 C s
Vector 105 Occ=0.000000D+00 E= 3.495822D-01
MO Center= -1.5D-01, -5.5D-01, 1.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 45.382942 6 C s 101 -25.733657 4 C s
256 -16.152283 10 C s 257 -16.058941 10 C px
103 -10.673564 4 C py 131 -10.488662 5 C px
132 10.202922 5 C py 102 -9.684843 4 C px
104 -9.420780 4 C pz 315 8.999985 12 N px
Vector 106 Occ=0.000000D+00 E= 3.563210D-01
MO Center= -1.0D-02, -1.7D+00, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.239043 6 C s 257 -16.373958 10 C px
101 -16.186238 4 C s 256 -15.049529 10 C s
198 14.280222 8 C s 130 -10.803265 5 C s
104 -10.670700 4 C pz 259 -8.457798 10 C pz
288 7.893441 11 C pz 131 -7.346701 5 C px
Vector 107 Occ=0.000000D+00 E= 3.626132D-01
MO Center= -4.2D-03, -6.7D-01, -3.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 31.388098 10 C s 257 24.540186 10 C px
200 21.030750 8 C py 259 19.647543 10 C pz
198 -18.331983 8 C s 103 -17.886624 4 C py
101 -14.715779 4 C s 161 13.990348 6 C py
199 13.253333 8 C px 201 10.801368 8 C pz
Vector 108 Occ=0.000000D+00 E= 3.768235D-01
MO Center= 1.6D-01, 7.3D-01, -6.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.167292 2 N s 256 -14.090362 10 C s
101 12.433138 4 C s 257 -11.610093 10 C px
161 -11.510104 6 C py 200 -10.401150 8 C py
104 8.172583 4 C pz 131 7.975286 5 C px
133 7.994824 5 C pz 201 -7.928080 8 C pz
Vector 109 Occ=0.000000D+00 E= 3.808461D-01
MO Center= 2.1D-01, -9.2D-01, 6.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.675806 8 C s 101 21.145725 4 C s
256 -14.550402 10 C s 159 -13.589209 6 C s
130 -12.234713 5 C s 104 11.624129 4 C pz
257 -11.356936 10 C px 133 10.685326 5 C pz
131 9.523344 5 C px 102 9.067144 4 C px
Vector 110 Occ=0.000000D+00 E= 3.853658D-01
MO Center= 1.7D-02, -8.2D-01, 6.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 25.417503 12 N s 198 -23.047905 8 C s
43 -17.569359 2 N s 130 17.188949 5 C s
200 -16.747574 8 C py 161 -11.776023 6 C py
372 -10.840305 14 O s 258 10.638215 10 C py
256 -9.852854 10 C s 132 -9.565842 5 C py
Vector 111 Occ=0.000000D+00 E= 3.870274D-01
MO Center= -3.0D-01, -5.2D-01, -2.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.513653 4 C s 161 -12.500526 6 C py
131 11.196701 5 C px 133 10.498375 5 C pz
256 -9.963546 10 C s 159 -9.621903 6 C s
314 -8.103186 12 N s 199 -7.843399 8 C px
200 -7.406478 8 C py 257 -7.006692 10 C px
Vector 112 Occ=0.000000D+00 E= 3.951180D-01
MO Center= 3.0D-01, -7.5D-02, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 23.188528 12 N s 198 20.323627 8 C s
130 -14.841492 5 C s 256 -11.637059 10 C s
259 -11.542442 10 C pz 343 -11.531916 13 O s
258 6.121355 10 C py 199 -5.528013 8 C px
317 5.301681 12 N pz 285 -5.006663 11 C s
Vector 113 Occ=0.000000D+00 E= 4.018238D-01
MO Center= -3.5D-01, 8.5D-01, -4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.956028 2 N s 101 -14.699865 4 C s
14 -11.541712 1 O s 133 -9.213555 5 C pz
161 9.080442 6 C py 159 7.895814 6 C s
131 -7.691548 5 C px 314 7.403823 12 N s
287 -7.210094 11 C py 258 6.146282 10 C py
Vector 114 Occ=0.000000D+00 E= 4.166168D-01
MO Center= 1.4D-01, 6.7D-01, -1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 44.984467 6 C s 43 29.001033 2 N s
101 -28.050428 4 C s 256 -26.617836 10 C s
314 25.862610 12 N s 200 -14.419030 8 C py
72 -11.517189 3 O s 259 -10.974474 10 C pz
103 -10.121089 4 C py 257 -9.084723 10 C px
Vector 115 Occ=0.000000D+00 E= 4.278852D-01
MO Center= 3.7D-01, 5.7D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.454659 6 C s 256 -11.701388 10 C s
101 -10.669931 4 C s 257 -8.310633 10 C px
194 -8.265109 8 C s 372 7.168045 14 O s
200 -6.827478 8 C py 72 -4.910209 3 O s
315 4.658277 12 N px 97 -4.420717 4 C s
Vector 116 Occ=0.000000D+00 E= 4.324206D-01
MO Center= 1.2D-01, -4.5D-01, 1.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.616147 6 C s 101 -17.720818 4 C s
131 -11.386359 5 C px 281 -9.637506 11 C s
103 -8.441377 4 C py 133 -8.369023 5 C pz
372 -7.878215 14 O s 198 7.705929 8 C s
256 -7.543154 10 C s 161 6.936803 6 C py
Vector 117 Occ=0.000000D+00 E= 4.424039D-01
MO Center= 1.3D-01, 5.4D-01, 5.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.248392 6 C s 198 7.828893 8 C s
281 7.725323 11 C s 126 7.114853 5 C s
155 -5.904297 6 C s 101 -4.849557 4 C s
343 4.615551 13 O s 288 4.181330 11 C pz
104 -3.988905 4 C pz 103 3.910466 4 C py
Vector 118 Occ=0.000000D+00 E= 4.710449D-01
MO Center= 3.9D-01, 6.9D-01, 4.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.896734 2 N s 252 13.436404 10 C s
256 10.891468 10 C s 198 -10.516262 8 C s
97 -9.213038 4 C s 257 8.631393 10 C px
14 -8.244101 1 O s 200 7.832499 8 C py
199 6.994802 8 C px 126 -6.487755 5 C s
Vector 119 Occ=0.000000D+00 E= 4.839708D-01
MO Center= -5.4D-02, 1.1D+00, -6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.271481 3 O s 14 -13.668993 1 O s
45 -12.225398 2 N py 198 11.245881 8 C s
101 10.743858 4 C s 103 9.665801 4 C py
314 -9.351671 12 N s 257 -8.529204 10 C px
46 -7.963743 2 N pz 252 -7.445533 10 C s
Vector 120 Occ=0.000000D+00 E= 4.889334D-01
MO Center= -1.6D-01, -2.7D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 18.107192 13 O s 159 -14.764310 6 C s
72 12.074190 3 O s 314 -12.035688 12 N s
372 -10.533664 14 O s 317 -10.382923 12 N pz
315 -10.303332 12 N px 43 -9.408783 2 N s
256 8.662046 10 C s 101 8.205176 4 C s
Vector 121 Occ=0.000000D+00 E= 5.011656D-01
MO Center= -1.7D-02, 6.9D-01, 4.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.124302 3 O s 45 -13.675578 2 N py
343 -13.433623 13 O s 103 13.048146 4 C py
14 -11.970265 1 O s 101 9.590620 4 C s
256 -9.556299 10 C s 259 -9.551188 10 C pz
372 9.411907 14 O s 317 8.771398 12 N pz
Vector 122 Occ=0.000000D+00 E= 5.044140D-01
MO Center= 2.3D-01, -5.8D-02, 3.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.285652 6 C s 161 -8.420920 6 C py
256 -8.228113 10 C s 198 -8.161595 8 C s
314 7.821174 12 N s 372 -7.828894 14 O s
101 -6.496374 4 C s 200 -5.690487 8 C py
43 5.640606 2 N s 72 -5.302269 3 O s
Vector 123 Occ=0.000000D+00 E= 5.139966D-01
MO Center= -4.7D-01, -4.2D-01, -1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.713295 6 C s 198 17.245378 8 C s
372 16.382149 14 O s 130 -14.012239 5 C s
256 -11.495456 10 C s 101 -11.352210 4 C s
317 9.908639 12 N pz 343 -9.795934 13 O s
257 -9.708117 10 C px 315 9.708311 12 N px
Vector 124 Occ=0.000000D+00 E= 5.172087D-01
MO Center= 2.6D-01, 9.1D-01, 3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.622753 6 C s 103 -12.219374 4 C py
101 -11.318539 4 C s 72 -11.179831 3 O s
45 10.312148 2 N py 314 -9.757358 12 N s
343 8.404836 13 O s 14 8.073598 1 O s
97 -7.285867 4 C s 259 6.753037 10 C pz
Vector 125 Occ=0.000000D+00 E= 5.378955D-01
MO Center= 8.7D-02, 2.1D-01, 2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.370065 10 C s 257 17.584146 10 C px
198 -15.880128 8 C s 159 -14.408951 6 C s
259 12.252742 10 C pz 343 10.652285 13 O s
126 -10.243837 5 C s 200 9.873055 8 C py
161 9.642404 6 C py 281 8.404774 11 C s
Vector 126 Occ=0.000000D+00 E= 5.408747D-01
MO Center= -3.1D-01, 3.2D-02, -1.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.681832 8 C s 130 -13.700989 5 C s
159 -13.566695 6 C s 14 -11.997126 1 O s
101 11.239218 4 C s 45 -10.705270 2 N py
155 9.300662 6 C s 43 9.196987 2 N s
281 9.102374 11 C s 72 7.881414 3 O s
Vector 127 Occ=0.000000D+00 E= 5.451745D-01
MO Center= 1.4D-01, 3.7D-01, 1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.271989 2 N s 198 -9.403018 8 C s
72 -8.917289 3 O s 103 -7.119194 4 C py
257 6.985022 10 C px 372 -6.799398 14 O s
252 -6.326096 10 C s 101 -5.825587 4 C s
130 5.718434 5 C s 314 5.431026 12 N s
Vector 128 Occ=0.000000D+00 E= 5.563829D-01
MO Center= 3.3D-01, 6.1D-01, 3.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.828334 6 C s 97 12.278789 4 C s
43 -11.552805 2 N s 161 -10.413197 6 C py
256 -8.859820 10 C s 257 -8.768221 10 C px
126 -8.513443 5 C s 200 -7.871888 8 C py
252 7.215156 10 C s 372 7.198796 14 O s
Vector 129 Occ=0.000000D+00 E= 5.589313D-01
MO Center= -3.3D-01, -1.9D-01, -4.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.307501 8 C s 130 -20.590479 5 C s
43 12.259000 2 N s 161 12.184907 6 C py
343 -10.699793 13 O s 372 10.380697 14 O s
317 9.635506 12 N pz 14 -8.619166 1 O s
200 8.394634 8 C py 160 -7.459768 6 C px
Vector 130 Occ=0.000000D+00 E= 5.715358D-01
MO Center= 5.6D-01, 8.8D-01, 7.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.426131 10 C s 161 9.385558 6 C py
257 7.590876 10 C px 200 7.480348 8 C py
259 6.698934 10 C pz 199 6.462148 8 C px
133 -6.393102 5 C pz 287 -6.053937 11 C py
159 -5.451885 6 C s 160 -5.250559 6 C px
Vector 131 Occ=0.000000D+00 E= 5.881691D-01
MO Center= -1.9D-01, 8.1D-01, 2.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.277988 2 N s 159 11.893036 6 C s
256 -7.804355 10 C s 97 -7.077373 4 C s
103 -6.651588 4 C py 132 6.478948 5 C py
14 -6.167132 1 O s 257 -5.338408 10 C px
252 -5.247884 10 C s 101 -5.186923 4 C s
Vector 132 Occ=0.000000D+00 E= 5.927807D-01
MO Center= 8.0D-01, 9.9D-02, 4.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.107547 6 C s 101 -8.192953 4 C s
256 -6.711035 10 C s 200 -5.309549 8 C py
343 4.867106 13 O s 372 -3.986662 14 O s
162 -3.808706 6 C pz 315 -3.601570 12 N px
104 -2.986770 4 C pz 390 2.925840 15 H s
Vector 133 Occ=0.000000D+00 E= 6.048674D-01
MO Center= 4.1D-01, 4.2D-01, 6.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.287508 12 N s 194 8.979978 8 C s
132 -8.192562 5 C py 343 -8.083676 13 O s
126 -7.768260 5 C s 72 7.274736 3 O s
258 7.171126 10 C py 155 -6.843733 6 C s
159 -6.473860 6 C s 198 -6.256612 8 C s
Vector 134 Occ=0.000000D+00 E= 6.181616D-01
MO Center= 4.3D-01, 1.4D-01, 2.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.836756 6 C s 314 11.291941 12 N s
194 11.102354 8 C s 101 -10.909320 4 C s
43 9.971631 2 N s 256 -8.850061 10 C s
343 -6.758263 13 O s 259 -6.429965 10 C pz
155 -6.270713 6 C s 252 -5.845598 10 C s
Vector 135 Occ=0.000000D+00 E= 6.302657D-01
MO Center= 6.7D-01, 8.3D-01, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.472563 5 C s 314 -8.251131 12 N s
198 -7.953232 8 C s 160 5.833362 6 C px
343 5.516774 13 O s 259 4.300205 10 C pz
97 4.067749 4 C s 101 4.044173 4 C s
161 -3.826764 6 C py 317 -3.775385 12 N pz
Vector 136 Occ=0.000000D+00 E= 6.443107D-01
MO Center= 9.3D-01, 1.1D+00, 1.0D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.508278 6 C s 101 -16.141672 4 C s
132 10.344912 5 C py 160 -8.888760 6 C px
155 -8.719961 6 C s 162 -8.440106 6 C pz
256 -8.117063 10 C s 102 -7.782876 4 C px
103 -7.587507 4 C py 104 -7.289746 4 C pz
Vector 137 Occ=0.000000D+00 E= 6.554581D-01
MO Center= 1.2D-01, -8.4D-03, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.836792 12 N s 252 -9.032107 10 C s
256 -6.706760 10 C s 343 -6.622083 13 O s
132 -6.080308 5 C py 103 5.499048 4 C py
97 -4.832647 4 C s 131 4.271035 5 C px
254 4.023335 10 C py 101 3.948508 4 C s
Vector 138 Occ=0.000000D+00 E= 6.664463D-01
MO Center= 1.2D+00, 8.8D-02, 8.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.935786 8 C s 43 9.451240 2 N s
194 9.445220 8 C s 281 9.312580 11 C s
126 8.774474 5 C s 130 -7.948644 5 C s
159 -7.725758 6 C s 155 -6.697004 6 C s
101 6.604778 4 C s 227 -6.367222 9 O s
Vector 139 Occ=0.000000D+00 E= 6.752830D-01
MO Center= 1.9D-01, 9.4D-01, 9.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.668315 4 C s 198 16.605585 8 C s
43 -15.025608 2 N s 130 -10.264226 5 C s
281 -8.482548 11 C s 287 6.843338 11 C py
155 -5.706583 6 C s 314 5.436052 12 N s
14 5.117496 1 O s 283 -4.643089 11 C py
Vector 140 Occ=0.000000D+00 E= 6.962331D-01
MO Center= 3.2D-01, 2.7D-01, 5.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.840704 8 C s 252 -10.514386 10 C s
281 9.495543 11 C s 161 -9.070739 6 C py
126 -8.856948 5 C s 198 -7.912805 8 C s
131 6.432651 5 C px 130 6.309378 5 C s
101 6.017250 4 C s 256 -5.593021 10 C s
Vector 141 Occ=0.000000D+00 E= 7.112519D-01
MO Center= 5.7D-02, 6.4D-01, 3.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.498048 6 C s 101 -16.521640 4 C s
194 -10.796986 8 C s 131 -8.634452 5 C px
97 8.176326 4 C s 126 -7.567118 5 C s
130 -7.590378 5 C s 198 7.293259 8 C s
160 -7.225204 6 C px 161 6.984986 6 C py
Vector 142 Occ=0.000000D+00 E= 7.154757D-01
MO Center= 9.9D-02, -3.2D-02, 4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.259172 5 C s 97 -11.996852 4 C s
252 -11.485494 10 C s 155 -9.311982 6 C s
101 -8.816765 4 C s 161 7.942558 6 C py
194 7.631769 8 C s 281 7.642761 11 C s
256 6.990091 10 C s 131 -6.261226 5 C px
Vector 143 Occ=0.000000D+00 E= 7.282158D-01
MO Center= 3.3D-01, 2.1D-01, 2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.081123 10 C s 256 14.644634 10 C s
281 -11.268352 11 C s 198 -10.649495 8 C s
314 -10.419771 12 N s 159 -9.872633 6 C s
257 7.111887 10 C px 259 6.448572 10 C pz
155 -6.373642 6 C s 196 6.332324 8 C py
Vector 144 Occ=0.000000D+00 E= 7.461390D-01
MO Center= -3.4D-01, -6.8D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.387784 10 C s 198 -12.378995 8 C s
97 11.348530 4 C s 310 10.061570 12 N s
159 -9.653726 6 C s 257 8.985820 10 C px
281 -8.792509 11 C s 259 7.898109 10 C pz
130 7.366735 5 C s 314 -6.856502 12 N s
Vector 145 Occ=0.000000D+00 E= 7.524908D-01
MO Center= 1.4D-01, 8.8D-01, 8.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.463818 6 C s 39 9.698382 2 N s
101 8.237902 4 C s 198 -7.159478 8 C s
155 6.978161 6 C s 126 -6.743732 5 C s
281 -6.192611 11 C s 130 5.832448 5 C s
310 5.635103 12 N s 161 -5.221964 6 C py
Vector 146 Occ=0.000000D+00 E= 7.767277D-01
MO Center= 1.2D-01, 8.6D-02, 3.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.692968 8 C s 281 -6.695390 11 C s
314 5.520171 12 N s 310 -5.136794 12 N s
39 -4.888795 2 N s 227 -4.228232 9 O s
126 3.450038 5 C s 256 -2.948868 10 C s
97 2.866431 4 C s 99 -2.835910 4 C py
Vector 147 Occ=0.000000D+00 E= 7.791575D-01
MO Center= 4.7D-02, 3.6D-01, 3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 23.634541 11 C s 97 -14.067246 4 C s
252 -9.585638 10 C s 155 -9.394447 6 C s
257 8.300441 10 C px 159 -6.912768 6 C s
256 6.783472 10 C s 99 6.449104 4 C py
43 6.061232 2 N s 194 5.843280 8 C s
Vector 148 Occ=0.000000D+00 E= 7.966099D-01
MO Center= -1.4D-01, 3.0D-02, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 13.899624 10 C s 283 12.895123 11 C py
99 10.126581 4 C py 198 8.483241 8 C s
97 -8.218393 4 C s 253 -6.543868 10 C px
282 -5.191887 11 C px 257 -5.063772 10 C px
126 -5.008589 5 C s 255 -4.861195 10 C pz
Vector 149 Occ=0.000000D+00 E= 8.068426D-01
MO Center= 7.9D-01, -3.3D-04, 4.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.344261 6 C s 198 10.188298 8 C s
97 -9.554608 4 C s 253 -9.362717 10 C px
283 9.045952 11 C py 101 -8.921818 4 C s
130 -8.910862 5 C s 161 6.960733 6 C py
195 -6.936300 8 C px 281 6.669698 11 C s
Vector 150 Occ=0.000000D+00 E= 8.367556D-01
MO Center= -7.2D-01, 1.9D+00, -1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.992746 6 C s 101 -7.937281 4 C s
198 -7.743324 8 C s 102 -6.743043 4 C px
130 4.949425 5 C s 44 4.356413 2 N px
43 3.730720 2 N s 161 -3.356221 6 C py
286 2.559762 11 C px 283 2.544673 11 C py
Vector 151 Occ=0.000000D+00 E= 8.456923D-01
MO Center= 2.9D-01, -8.2D-01, 3.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.600728 4 C s 198 10.387041 8 C s
256 -9.279775 10 C s 257 -7.905363 10 C px
103 7.742106 4 C py 314 6.615776 12 N s
131 6.384304 5 C px 133 6.113529 5 C pz
159 -5.622343 6 C s 161 -5.605360 6 C py
Vector 152 Occ=0.000000D+00 E= 8.506900D-01
MO Center= 1.1D-01, -1.1D+00, 2.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.457292 6 C s 198 -7.666175 8 C s
101 -6.806121 4 C s 252 -6.145031 10 C s
130 5.740703 5 C s 254 -5.171734 10 C py
281 4.569282 11 C s 104 -4.402415 4 C pz
227 4.398400 9 O s 196 4.366823 8 C py
Vector 153 Occ=0.000000D+00 E= 8.794613D-01
MO Center= -2.7D-01, -5.5D-01, 1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.489818 4 C s 39 -6.408463 2 N s
310 6.303498 12 N s 252 -6.183862 10 C s
159 6.135042 6 C s 314 -5.895662 12 N s
254 4.401987 10 C py 312 4.302751 12 N py
281 -4.221807 11 C s 101 -4.119026 4 C s
Vector 154 Occ=0.000000D+00 E= 8.834283D-01
MO Center= -4.9D-01, 1.1D+00, -6.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.268094 6 C s 43 14.273270 2 N s
101 -11.031650 4 C s 97 10.081051 4 C s
314 8.333578 12 N s 256 -7.471706 10 C s
14 -5.572636 1 O s 281 -5.589470 11 C s
126 -4.590168 5 C s 252 4.604009 10 C s
Vector 155 Occ=0.000000D+00 E= 8.936362D-01
MO Center= 3.9D-01, 1.6D-01, 2.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.349679 11 C s 126 9.684349 5 C s
97 -9.377546 4 C s 159 -8.918680 6 C s
194 7.744872 8 C s 314 -7.724147 12 N s
155 -7.569156 6 C s 101 7.483985 4 C s
160 4.425464 6 C px 128 -4.387135 5 C py
Vector 156 Occ=0.000000D+00 E= 9.053344D-01
MO Center= 2.4D-01, -2.2D-01, 3.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.991467 12 N s 159 6.030979 6 C s
155 -5.463858 6 C s 126 5.145716 5 C s
196 4.595152 8 C py 256 -4.508136 10 C s
39 -4.266263 2 N s 223 3.984870 9 O s
372 -3.858880 14 O s 343 -3.335509 13 O s
Vector 157 Occ=0.000000D+00 E= 9.402072D-01
MO Center= 2.0D-01, 6.9D-01, 4.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.077193 4 C s 39 -7.803684 2 N s
252 -6.910052 10 C s 283 -6.231062 11 C py
310 5.408190 12 N s 281 -5.124244 11 C s
43 -4.565987 2 N s 100 -4.042385 4 C pz
101 -3.417005 4 C s 68 2.701392 3 O s
Vector 158 Occ=0.000000D+00 E= 9.593736D-01
MO Center= 5.2D-01, -2.1D-01, 6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -18.989620 6 C s 126 17.277777 5 C s
252 -16.901140 10 C s 281 15.560418 11 C s
194 10.038905 8 C s 97 -9.914700 4 C s
128 -7.690694 5 C py 156 7.446891 6 C px
195 -6.080361 8 C px 254 -5.829338 10 C py
Vector 159 Occ=0.000000D+00 E= 9.745934D-01
MO Center= 3.7D-01, 8.5D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.586368 10 C s 155 6.590321 6 C s
126 -5.496197 5 C s 283 4.211980 11 C py
196 -3.837758 8 C py 194 -3.452839 8 C s
72 -3.279915 3 O s 253 -3.017345 10 C px
310 -2.972116 12 N s 158 -2.839448 6 C pz
Vector 160 Occ=0.000000D+00 E= 9.807127D-01
MO Center= 2.1D-01, -2.3D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -15.719472 11 C s 155 14.354201 6 C s
126 -11.696059 5 C s 252 10.849873 10 C s
39 9.269651 2 N s 159 8.515782 6 C s
254 8.516216 10 C py 194 -7.845471 8 C s
100 6.812542 4 C pz 128 6.808366 5 C py
Vector 161 Occ=0.000000D+00 E= 9.933078D-01
MO Center= 1.1D-01, 7.0D-01, 2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.963277 6 C s 198 4.260503 8 C s
256 -4.074593 10 C s 253 -3.822006 10 C px
97 3.667577 4 C s 310 3.375276 12 N s
155 3.159867 6 C s 252 -3.154075 10 C s
195 -3.136968 8 C px 259 -3.104582 10 C pz
Vector 162 Occ=0.000000D+00 E= 1.034583D+00
MO Center= 2.5D-02, 7.3D-01, -4.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.694338 4 C pz 68 3.232923 3 O s
43 3.003956 2 N s 99 -2.925209 4 C py
281 -2.907484 11 C s 41 -2.806963 2 N py
252 -2.793334 10 C s 10 2.683619 1 O s
314 2.442863 12 N s 42 2.395185 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.045148D+00
MO Center= -2.9D-02, -1.7D+00, 6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.527232 12 N s 343 -5.245583 13 O s
281 4.415785 11 C s 126 4.179999 5 C s
372 -3.022895 14 O s 254 -2.814107 10 C py
312 -2.593408 12 N py 342 2.541541 13 O pz
159 -2.496641 6 C s 198 2.428517 8 C s
Vector 164 Occ=0.000000D+00 E= 1.054366D+00
MO Center= 3.2D-01, 2.2D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.240225 5 C s 252 -4.799054 10 C s
155 -4.663164 6 C s 198 -3.949782 8 C s
227 3.481804 9 O s 195 -3.380681 8 C px
100 -3.297365 4 C pz 156 2.678421 6 C px
223 2.643608 9 O s 256 2.627532 10 C s
Vector 165 Occ=0.000000D+00 E= 1.060221D+00
MO Center= -6.0D-01, 3.7D-01, -7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.446393 6 C s 256 -6.453926 10 C s
281 6.151836 11 C s 257 -5.080890 10 C px
200 -4.720198 8 C py 252 -3.896491 10 C s
198 3.742558 8 C s 101 -3.561238 4 C s
254 -3.523232 10 C py 199 -3.097789 8 C px
Vector 166 Occ=0.000000D+00 E= 1.070775D+00
MO Center= -3.5D-01, 7.1D-01, -5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.658839 10 C s 198 5.987658 8 C s
194 5.173759 8 C s 159 -5.136332 6 C s
253 -4.422042 10 C px 97 -4.286918 4 C s
101 4.281826 4 C s 283 4.194368 11 C py
130 -4.034224 5 C s 281 -3.288427 11 C s
Vector 167 Occ=0.000000D+00 E= 1.076574D+00
MO Center= -2.8D-01, 3.3D-03, -6.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.491895 4 C s 159 -11.609272 6 C s
133 8.821844 5 C pz 281 -8.700665 11 C s
131 8.596479 5 C px 103 8.452880 4 C py
161 -8.420270 6 C py 252 8.247787 10 C s
256 -7.823992 10 C s 314 6.594999 12 N s
Vector 168 Occ=0.000000D+00 E= 1.082768D+00
MO Center= -2.5D-01, 1.4D-01, -4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.807529 2 N s 159 8.961996 6 C s
72 -8.143984 3 O s 101 -7.061454 4 C s
97 5.555231 4 C s 39 5.276846 2 N s
314 4.937675 12 N s 99 -4.809882 4 C py
343 -4.774359 13 O s 281 -3.898711 11 C s
Vector 169 Occ=0.000000D+00 E= 1.085063D+00
MO Center= 3.2D-01, 1.9D-01, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.065510 2 N s 101 -6.847799 4 C s
159 6.078497 6 C s 281 -5.753371 11 C s
99 -4.451712 4 C py 72 -4.407082 3 O s
131 -4.301373 5 C px 103 -3.976547 4 C py
194 3.950689 8 C s 372 -3.953765 14 O s
Vector 170 Occ=0.000000D+00 E= 1.093124D+00
MO Center= 1.5D-01, 2.8D-01, -1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.258445 4 C s 281 -8.180645 11 C s
126 -7.008068 5 C s 159 -5.753260 6 C s
101 5.521788 4 C s 43 -4.394754 2 N s
99 -4.339130 4 C py 155 4.083979 6 C s
128 3.910115 5 C py 131 3.289251 5 C px
Vector 171 Occ=0.000000D+00 E= 1.098908D+00
MO Center= 4.4D-01, -3.4D-01, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.224510 10 C s 97 5.757887 4 C s
257 5.442970 10 C px 199 4.970961 8 C px
161 4.789135 6 C py 281 -4.777688 11 C s
259 4.585875 10 C pz 198 -4.334365 8 C s
99 -3.818249 4 C py 133 -3.206302 5 C pz
Vector 172 Occ=0.000000D+00 E= 1.110153D+00
MO Center= 5.8D-01, -4.7D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.363302 8 C s 43 8.710435 2 N s
14 -7.098588 1 O s 200 5.993222 8 C py
252 5.550199 10 C s 101 -5.288902 4 C s
372 5.254839 14 O s 198 4.915222 8 C s
103 -4.726927 4 C py 130 -4.324974 5 C s
Vector 173 Occ=0.000000D+00 E= 1.118901D+00
MO Center= -8.6D-01, 1.3D+00, -1.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.020109 6 C s 101 -8.481548 4 C s
131 -4.853700 5 C px 104 -4.680177 4 C pz
281 4.642352 11 C s 252 4.281670 10 C s
126 -4.005336 5 C s 97 -3.794068 4 C s
314 -3.459177 12 N s 103 -3.334070 4 C py
Vector 174 Occ=0.000000D+00 E= 1.121116D+00
MO Center= 6.2D-03, -1.7D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.056844 4 C s 159 11.294036 6 C s
194 -9.657175 8 C s 198 8.775023 8 C s
101 -6.868633 4 C s 252 6.713208 10 C s
126 -6.161666 5 C s 130 -5.130991 5 C s
256 -4.441845 10 C s 155 -4.035721 6 C s
Vector 175 Occ=0.000000D+00 E= 1.133184D+00
MO Center= -2.4D-01, 3.0D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.408908 12 N s 126 -5.656792 5 C s
43 -5.060346 2 N s 155 5.072648 6 C s
372 -4.871209 14 O s 194 -4.474482 8 C s
343 -4.314838 13 O s 101 4.256084 4 C s
159 -4.119643 6 C s 161 -4.013918 6 C py
Vector 176 Occ=0.000000D+00 E= 1.145350D+00
MO Center= 1.4D-01, -1.4D-02, -3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.510769 8 C s 14 -9.290752 1 O s
194 7.705995 8 C s 343 -7.574118 13 O s
281 7.439411 11 C s 256 -6.850918 10 C s
101 6.510745 4 C s 130 -5.971417 5 C s
97 -5.884589 4 C s 372 5.132294 14 O s
Vector 177 Occ=0.000000D+00 E= 1.152044D+00
MO Center= 1.7D-01, -7.9D-01, 7.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.663702 5 C s 252 -8.565649 10 C s
72 5.157405 3 O s 194 4.754416 8 C s
101 -4.126628 4 C s 128 -3.996994 5 C py
159 3.700181 6 C s 14 -3.515141 1 O s
254 -2.943389 10 C py 45 -2.819808 2 N py
Vector 178 Occ=0.000000D+00 E= 1.158352D+00
MO Center= -3.3D-01, -4.1D-01, 5.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -10.365015 8 C s 130 9.440745 5 C s
281 9.472686 11 C s 372 -8.799335 14 O s
343 8.263107 13 O s 14 -7.680214 1 O s
126 -6.130895 5 C s 161 -5.794261 6 C py
315 -5.505270 12 N px 317 -5.307099 12 N pz
Vector 179 Occ=0.000000D+00 E= 1.163758D+00
MO Center= -2.9D-01, 5.4D-01, -3.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.055467 6 C s 126 9.328938 5 C s
198 8.707506 8 C s 43 8.375615 2 N s
130 -6.490640 5 C s 72 -5.813590 3 O s
281 -5.663576 11 C s 101 5.616866 4 C s
97 -5.461347 4 C s 372 -5.394227 14 O s
Vector 180 Occ=0.000000D+00 E= 1.175160D+00
MO Center= -6.0D-02, -1.0D+00, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.134556 4 C s 159 -14.913896 6 C s
314 -12.362069 12 N s 198 12.132400 8 C s
252 -7.523479 10 C s 343 6.624162 13 O s
130 -6.424314 5 C s 43 -6.262513 2 N s
133 5.719597 5 C pz 281 4.958202 11 C s
Vector 181 Occ=0.000000D+00 E= 1.178669D+00
MO Center= -2.1D-01, 1.2D+00, -3.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.246743 2 N s 159 10.840063 6 C s
72 -9.481781 3 O s 101 -8.460117 4 C s
126 -7.519101 5 C s 97 7.392086 4 C s
103 -7.371762 4 C py 130 -7.345763 5 C s
194 -7.275396 8 C s 45 6.374169 2 N py
Vector 182 Occ=0.000000D+00 E= 1.189764D+00
MO Center= 4.6D-01, -8.7D-01, 3.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -7.846897 10 C s 159 7.509587 6 C s
257 -7.398239 10 C px 126 -5.382186 5 C s
198 5.021547 8 C s 201 -4.905997 8 C pz
200 -4.641130 8 C py 14 -4.460587 1 O s
281 -3.715097 11 C s 45 -3.664369 2 N py
Vector 183 Occ=0.000000D+00 E= 1.203548D+00
MO Center= 1.2D+00, -5.9D-01, 7.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.116329 6 C s 256 -13.815716 10 C s
200 -9.958786 8 C py 257 -8.857930 10 C px
201 -5.957483 8 C pz 199 -5.424868 8 C px
101 -5.397469 4 C s 72 -5.195548 3 O s
161 -5.148525 6 C py 155 -5.096272 6 C s
Vector 184 Occ=0.000000D+00 E= 1.207765D+00
MO Center= 7.6D-02, -5.4D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.748391 12 N s 256 -11.880498 10 C s
252 11.385699 10 C s 200 -8.709796 8 C py
194 -7.765692 8 C s 257 -7.535126 10 C px
101 7.059988 4 C s 259 -7.016534 10 C pz
368 7.024602 14 O s 161 -6.830930 6 C py
Vector 185 Occ=0.000000D+00 E= 1.210024D+00
MO Center= 4.6D-01, 6.4D-02, 5.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.380745 8 C s 281 9.679479 11 C s
198 -7.052649 8 C s 256 6.997819 10 C s
126 -6.683726 5 C s 99 6.409264 4 C py
223 -6.010430 9 O s 97 -5.729110 4 C s
257 5.415425 10 C px 200 4.998979 8 C py
Vector 186 Occ=0.000000D+00 E= 1.216643D+00
MO Center= 7.0D-02, 6.8D-01, -6.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -10.625453 8 C s 97 9.961159 4 C s
155 8.740919 6 C s 159 -6.661163 6 C s
256 6.453947 10 C s 257 5.518534 10 C px
200 5.267758 8 C py 14 4.678291 1 O s
161 4.639693 6 C py 130 -4.193577 5 C s
Vector 187 Occ=0.000000D+00 E= 1.230360D+00
MO Center= 3.1D-02, 8.2D-01, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.439525 4 C s 198 8.315626 8 C s
159 8.066783 6 C s 281 -6.702346 11 C s
256 -6.236124 10 C s 126 5.861789 5 C s
283 -4.637995 11 C py 130 -4.497464 5 C s
194 -4.347071 8 C s 257 -4.189503 10 C px
Vector 188 Occ=0.000000D+00 E= 1.236506D+00
MO Center= 1.8D-01, -1.4D-01, 3.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.239345 1 O s 198 -6.807200 8 C s
45 6.436325 2 N py 72 -5.953850 3 O s
195 5.073372 8 C px 223 -4.879223 9 O s
256 4.761960 10 C s 314 -4.708280 12 N s
252 4.357228 10 C s 155 4.317418 6 C s
Vector 189 Occ=0.000000D+00 E= 1.247840D+00
MO Center= -1.7D-01, 2.4D-04, -2.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.745665 8 C s 159 -13.114710 6 C s
72 10.758106 3 O s 283 10.453371 11 C py
130 -9.654011 5 C s 252 9.453530 10 C s
314 -9.436556 12 N s 194 -9.073497 8 C s
161 8.933754 6 C py 14 -8.541277 1 O s
Vector 190 Occ=0.000000D+00 E= 1.260630D+00
MO Center= 1.0D-01, 5.5D-01, 3.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.335938 5 C s 155 -16.406273 6 C s
281 14.175686 11 C s 43 -13.014135 2 N s
252 -8.496898 10 C s 128 -5.901826 5 C py
14 5.436584 1 O s 198 5.298085 8 C s
72 4.587602 3 O s 103 4.339390 4 C py
Vector 191 Occ=0.000000D+00 E= 1.272460D+00
MO Center= 1.9D-02, 3.0D-01, 1.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.171716 13 O s 126 -7.315205 5 C s
194 -7.220386 8 C s 155 6.267823 6 C s
198 -6.137651 8 C s 372 -6.128282 14 O s
14 5.273904 1 O s 43 -5.191258 2 N s
252 4.995781 10 C s 317 -4.796440 12 N pz
Vector 192 Occ=0.000000D+00 E= 1.282700D+00
MO Center= -7.7D-01, -8.2D-01, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.510175 14 O s 343 -12.799094 13 O s
317 10.411597 12 N pz 315 9.725351 12 N px
10 -9.601473 1 O s 159 9.127014 6 C s
14 8.403755 1 O s 368 -8.392218 14 O s
259 -8.053680 10 C pz 256 -7.748674 10 C s
Vector 193 Occ=0.000000D+00 E= 1.294074D+00
MO Center= -5.4D-02, 1.4D+00, -2.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 17.032532 10 C s 72 -13.115898 3 O s
68 9.050932 3 O s 45 8.829158 2 N py
103 -7.204284 4 C py 343 7.130585 13 O s
14 7.048685 1 O s 97 6.774696 4 C s
101 -6.239890 4 C s 281 -6.199161 11 C s
Vector 194 Occ=0.000000D+00 E= 1.297282D+00
MO Center= -1.3D-01, -8.2D-01, 1.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.694875 12 N s 43 8.927334 2 N s
343 -8.181314 13 O s 159 7.167185 6 C s
256 -6.796273 10 C s 339 6.189414 13 O s
252 -5.200712 10 C s 310 -5.085055 12 N s
259 -5.018024 10 C pz 101 -4.925088 4 C s
Vector 195 Occ=0.000000D+00 E= 1.312641D+00
MO Center= 1.6D-01, -1.2D-01, 3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 20.110648 11 C s 97 -16.408924 4 C s
252 -15.462383 10 C s 155 -12.882151 6 C s
72 -10.544198 3 O s 195 -10.231749 8 C px
126 10.130280 5 C s 223 8.763020 9 O s
314 8.618090 12 N s 343 -8.333142 13 O s
Vector 196 Occ=0.000000D+00 E= 1.323855D+00
MO Center= 1.3D-01, 5.2D-01, 3.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.212928 6 C s 155 -9.466851 6 C s
101 -8.442050 4 C s 43 7.963144 2 N s
314 7.955194 12 N s 97 -6.671728 4 C s
72 -6.583426 3 O s 194 6.225016 8 C s
281 -5.880432 11 C s 195 -4.900630 8 C px
Vector 197 Occ=0.000000D+00 E= 1.334112D+00
MO Center= -1.2D-01, -5.2D-01, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.012738 8 C s 126 13.861747 5 C s
97 -12.240226 4 C s 130 -11.956303 5 C s
252 10.929516 10 C s 372 10.269332 14 O s
43 9.942389 2 N s 256 -8.640466 10 C s
159 8.468908 6 C s 343 -7.990443 13 O s
Vector 198 Occ=0.000000D+00 E= 1.339717D+00
MO Center= 3.8D-01, 5.3D-01, 3.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.678888 11 C s 126 -7.311335 5 C s
194 -6.897640 8 C s 198 5.648381 8 C s
372 5.614492 14 O s 223 5.312545 9 O s
43 4.130709 2 N s 130 -4.034915 5 C s
196 4.002224 8 C py 343 -3.867014 13 O s
Vector 199 Occ=0.000000D+00 E= 1.343689D+00
MO Center= 1.7D-01, 4.3D-01, 2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 12.336849 13 O s 256 11.385959 10 C s
72 -10.277417 3 O s 101 -9.682735 4 C s
103 -9.415865 4 C py 257 9.432020 10 C px
259 8.824295 10 C pz 161 8.631645 6 C py
372 -8.613800 14 O s 315 -8.117004 12 N px
Vector 200 Occ=0.000000D+00 E= 1.366845D+00
MO Center= 4.0D-03, 1.6D-01, 1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -20.951623 11 C s 97 19.947396 4 C s
99 -9.251983 4 C py 314 9.092990 12 N s
283 -7.414774 11 C py 343 -6.664835 13 O s
198 5.527557 8 C s 252 5.279845 10 C s
339 5.190624 13 O s 155 -4.891397 6 C s
Vector 201 Occ=0.000000D+00 E= 1.377002D+00
MO Center= 1.5D-01, 4.5D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.494042 6 C s 97 -9.765293 4 C s
101 7.176291 4 C s 159 -7.079515 6 C s
100 -5.895689 4 C pz 127 -5.627524 5 C px
129 -4.535646 5 C pz 314 -4.393158 12 N s
98 -4.251209 4 C px 194 -3.950605 8 C s
Vector 202 Occ=0.000000D+00 E= 1.383645D+00
MO Center= 5.3D-01, -4.0D-01, 3.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.820896 6 C s 97 12.306701 4 C s
126 -10.524089 5 C s 196 -7.028627 8 C py
43 -5.353386 2 N s 72 4.927875 3 O s
128 4.333728 5 C py 157 -4.084244 6 C py
158 -3.542213 6 C pz 259 -3.558694 10 C pz
Vector 203 Occ=0.000000D+00 E= 1.404543D+00
MO Center= 1.1D-01, 5.0D-01, 9.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.552852 4 C s 159 9.867806 6 C s
281 -9.839751 11 C s 253 -6.196204 10 C px
314 6.207902 12 N s 283 6.082092 11 C py
157 -5.759571 6 C py 43 -5.477342 2 N s
256 -5.301862 10 C s 196 -5.081283 8 C py
Vector 204 Occ=0.000000D+00 E= 1.421283D+00
MO Center= 6.3D-01, 2.4D-01, 4.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.322208 6 C s 194 -11.591468 8 C s
196 -8.249966 8 C py 281 8.173575 11 C s
43 6.251264 2 N s 126 -6.275280 5 C s
198 6.202757 8 C s 223 -5.633111 9 O s
256 -5.303342 10 C s 157 -5.260638 6 C py
Vector 205 Occ=0.000000D+00 E= 1.448724D+00
MO Center= 3.2D-01, 7.5D-02, 3.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 24.506650 10 C s 281 -18.808586 11 C s
194 -13.410878 8 C s 97 11.013541 4 C s
126 -8.525743 5 C s 159 6.650573 6 C s
155 6.303839 6 C s 310 -4.346573 12 N s
132 4.306211 5 C py 282 -4.072346 11 C px
Vector 206 Occ=0.000000D+00 E= 1.463076D+00
MO Center= 1.9D-01, 4.7D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.052968 4 C s 155 11.613467 6 C s
281 -8.064626 11 C s 159 -7.547584 6 C s
101 6.272044 4 C s 126 -6.300040 5 C s
314 -5.456727 12 N s 252 4.816651 10 C s
310 4.504401 12 N s 39 -3.928034 2 N s
Vector 207 Occ=0.000000D+00 E= 1.474730D+00
MO Center= -4.4D-01, 5.7D-01, -5.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.785326 6 C s 101 -7.922848 4 C s
97 7.774446 4 C s 39 -5.827693 2 N s
314 -5.473794 12 N s 103 -4.946182 4 C py
343 4.910505 13 O s 281 -4.421823 11 C s
194 -4.226485 8 C s 155 -4.059867 6 C s
Vector 208 Occ=0.000000D+00 E= 1.491152D+00
MO Center= 1.5D-01, 6.2D-01, 1.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -17.954716 11 C s 97 16.858681 4 C s
252 14.558962 10 C s 155 14.071028 6 C s
126 -12.777397 5 C s 194 -11.122879 8 C s
43 -7.293884 2 N s 99 -5.866317 4 C py
195 5.489925 8 C px 223 -5.318288 9 O s
Vector 209 Occ=0.000000D+00 E= 1.498694D+00
MO Center= 2.0D-02, 7.1D-01, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 6.512460 11 C py 99 5.914877 4 C py
97 -5.647932 4 C s 126 -4.685396 5 C s
252 4.704331 10 C s 253 -4.303017 10 C px
161 4.221585 6 C py 132 -3.871675 5 C py
310 -3.831456 12 N s 155 3.402768 6 C s
Vector 210 Occ=0.000000D+00 E= 1.512027D+00
MO Center= -5.5D-01, 5.0D-01, -6.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 14.886732 11 C s 97 -7.335761 4 C s
252 -6.945948 10 C s 99 3.679118 4 C py
198 3.120110 8 C s 43 3.002962 2 N s
130 -2.802982 5 C s 100 2.742202 4 C pz
39 2.691862 2 N s 254 -2.501988 10 C py
Vector 211 Occ=0.000000D+00 E= 1.527303D+00
MO Center= -2.2D-03, -4.8D-03, 9.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.861676 5 C s 155 -8.044670 6 C s
97 -6.756449 4 C s 223 6.249099 9 O s
198 6.017784 8 C s 195 -4.068467 8 C px
130 -4.022764 5 C s 132 3.481823 5 C py
43 3.454017 2 N s 103 -3.188351 4 C py
Vector 212 Occ=0.000000D+00 E= 1.546776D+00
MO Center= -2.9D-01, -8.5D-01, 2.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.488876 4 C s 283 -9.048896 11 C py
159 -8.934179 6 C s 155 7.163704 6 C s
99 -6.368528 4 C py 198 -5.884036 8 C s
39 -5.207783 2 N s 100 -4.944921 4 C pz
253 4.872395 10 C px 194 -4.833590 8 C s
Vector 213 Occ=0.000000D+00 E= 1.579403D+00
MO Center= 4.8D-01, 7.1D-01, 6.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.271632 5 C s 198 6.230420 8 C s
314 -3.814817 12 N s 101 3.368237 4 C s
281 3.137326 11 C s 257 -2.887060 10 C px
132 2.846113 5 C py 390 -2.762775 15 H s
194 2.728788 8 C s 160 2.654621 6 C px
Vector 214 Occ=0.000000D+00 E= 1.598340D+00
MO Center= 5.0D-01, -1.5D-01, 4.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.675945 6 C s 194 -10.805644 8 C s
126 -9.652673 5 C s 196 -4.652508 8 C py
39 4.160713 2 N s 157 -4.007307 6 C py
254 3.989457 10 C py 281 -3.400178 11 C s
314 2.903260 12 N s 160 -2.888035 6 C px
Vector 215 Occ=0.000000D+00 E= 1.621720D+00
MO Center= 1.3D-01, 8.1D-01, 3.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.570344 6 C s 281 -6.202027 11 C s
252 5.878244 10 C s 256 -3.895050 10 C s
101 -3.660689 4 C s 254 3.647082 10 C py
194 -3.518509 8 C s 310 3.432136 12 N s
223 -3.324835 9 O s 195 3.199165 8 C px
Vector 216 Occ=0.000000D+00 E= 1.669160D+00
MO Center= -5.3D-01, 7.1D-01, -6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.452987 2 N s 198 -3.264048 8 C s
194 3.094222 8 C s 159 2.845779 6 C s
41 -2.534240 2 N py 130 2.429389 5 C s
100 2.362628 4 C pz 254 -2.371026 10 C py
103 -2.241388 4 C py 101 -2.155752 4 C s
Vector 217 Occ=0.000000D+00 E= 1.678999D+00
MO Center= 1.1D+00, -4.1D-01, 7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.534847 6 C s 200 -4.009910 8 C py
256 -3.802663 10 C s 257 -3.337302 10 C px
281 -3.180346 11 C s 253 3.138708 10 C px
314 -2.960911 12 N s 39 2.748199 2 N s
198 -2.758050 8 C s 170 -2.734301 6 C dxy
Vector 218 Occ=0.000000D+00 E= 1.697420D+00
MO Center= 2.9D-01, -6.2D-01, 2.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 12.170493 11 C s 310 -9.933950 12 N s
155 -9.096418 6 C s 126 8.849705 5 C s
39 -8.050458 2 N s 254 -7.434767 10 C py
194 7.306888 8 C s 312 -5.371291 12 N py
100 -3.917795 4 C pz 252 -3.880205 10 C s
Vector 219 Occ=0.000000D+00 E= 1.702314D+00
MO Center= 1.3D-01, 3.0D-01, -5.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.504677 2 N pz 281 -3.427366 11 C s
39 3.321177 2 N s 99 -3.175352 4 C py
159 3.087006 6 C s 155 2.894924 6 C s
101 -2.850155 4 C s 103 -2.696323 4 C py
131 -2.370595 5 C px 161 2.218655 6 C py
Vector 220 Occ=0.000000D+00 E= 1.729156D+00
MO Center= -1.4D-01, -8.2D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.208759 11 C py 99 5.949589 4 C py
97 -5.072666 4 C s 281 4.102991 11 C s
196 -3.931982 8 C py 198 -3.547868 8 C s
253 -3.322774 10 C px 310 -3.154619 12 N s
223 -3.046124 9 O s 252 2.772356 10 C s
Vector 221 Occ=0.000000D+00 E= 1.754962D+00
MO Center= 3.0D-01, -3.0D-01, 1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.240487 6 C s 101 -4.065115 4 C s
41 -3.420464 2 N py 310 3.328615 12 N s
100 3.216913 4 C pz 194 -3.144198 8 C s
103 -3.106783 4 C py 126 -2.592723 5 C s
252 2.491504 10 C s 68 2.049603 3 O s
Vector 222 Occ=0.000000D+00 E= 1.791307D+00
MO Center= 1.2D-01, -1.4D+00, 5.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -3.835620 14 O s 310 3.812537 12 N s
311 -3.667683 12 N px 313 -3.614832 12 N pz
339 3.197917 13 O s 252 3.072391 10 C s
39 2.882423 2 N s 43 -2.728138 2 N s
281 -2.729722 11 C s 314 -2.597527 12 N s
Vector 223 Occ=0.000000D+00 E= 1.805925D+00
MO Center= -5.4D-01, 9.1D-01, -5.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.127878 2 N pz 10 4.084903 1 O s
99 -3.769569 4 C py 281 -3.593021 11 C s
126 -3.532908 5 C s 155 3.263975 6 C s
43 3.130264 2 N s 41 2.926147 2 N py
68 -2.752106 3 O s 40 2.356353 2 N px
Vector 224 Occ=0.000000D+00 E= 1.821543D+00
MO Center= -5.7D-01, 4.9D-01, -7.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.283400 2 N py 68 -4.017194 3 O s
252 3.852788 10 C s 43 -3.238956 2 N s
42 2.800122 2 N pz 10 2.707702 1 O s
101 2.318254 4 C s 14 2.100453 1 O s
100 -1.985666 4 C pz 159 -1.915974 6 C s
Vector 225 Occ=0.000000D+00 E= 1.838967D+00
MO Center= -2.3D-01, 1.0D+00, -2.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.411773 12 N s 256 -5.723478 10 C s
126 -5.114356 5 C s 310 -4.997556 12 N s
97 -4.272838 4 C s 155 3.837552 6 C s
39 3.610961 2 N s 198 3.150088 8 C s
142 -2.865451 5 C dxz 257 -2.758538 10 C px
Vector 226 Occ=0.000000D+00 E= 1.846236D+00
MO Center= -2.5D-01, -3.0D-01, -1.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.086686 2 N s 43 -7.105475 2 N s
310 6.551164 12 N s 314 -6.418819 12 N s
159 -6.363582 6 C s 256 5.749269 10 C s
101 3.922831 4 C s 283 3.781720 11 C py
97 -3.377585 4 C s 198 -3.366618 8 C s
Vector 227 Occ=0.000000D+00 E= 1.876833D+00
MO Center= 1.1D-01, 1.3D-01, 4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.418234 2 N s 310 -5.068961 12 N s
155 -3.730107 6 C s 43 -3.115869 2 N s
159 -3.002150 6 C s 172 -2.826705 6 C dyy
339 2.791917 13 O s 194 -2.766909 8 C s
142 2.605108 5 C dxz 196 2.581235 8 C py
Vector 228 Occ=0.000000D+00 E= 1.884067D+00
MO Center= -5.6D-01, 1.3D-01, -3.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.500567 12 N s 99 -6.303738 4 C py
283 -6.233450 11 C py 97 5.824938 4 C s
281 -5.242315 11 C s 314 -4.980835 12 N s
159 -4.539702 6 C s 256 4.173048 10 C s
155 3.953743 6 C s 39 2.580589 2 N s
Vector 229 Occ=0.000000D+00 E= 1.898652D+00
MO Center= 1.0D-01, -4.9D-01, 6.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 5.309151 11 C py 97 -4.709623 4 C s
310 4.260914 12 N s 252 3.717776 10 C s
198 -3.455693 8 C s 99 3.008655 4 C py
130 2.769580 5 C s 39 2.677361 2 N s
115 2.275192 4 C dyz 372 -2.237403 14 O s
Vector 230 Occ=0.000000D+00 E= 1.911143D+00
MO Center= 1.4D-01, 5.6D-02, -3.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.080386 2 N s 310 -5.725881 12 N s
256 -4.934256 10 C s 314 4.772280 12 N s
161 -3.543993 6 C py 257 -3.550097 10 C px
200 -3.147843 8 C py 43 -3.090278 2 N s
223 2.754478 9 O s 101 2.649042 4 C s
Vector 231 Occ=0.000000D+00 E= 1.939072D+00
MO Center= -1.8D-01, 7.7D-01, -2.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.925211 2 N s 97 -5.320129 4 C s
314 -4.858440 12 N s 115 -3.546415 4 C dyz
252 3.502433 10 C s 310 3.347316 12 N s
389 3.276101 15 H s 144 -2.943612 5 C dyz
112 -2.928749 4 C dxy 256 2.872800 10 C s
Vector 232 Occ=0.000000D+00 E= 1.957388D+00
MO Center= -5.5D-02, 1.0D-01, 2.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.783586 4 C s 283 -7.655991 11 C py
99 -5.709895 4 C py 281 -4.177216 11 C s
253 3.931646 10 C px 43 -3.328191 2 N s
143 3.248846 5 C dyy 155 3.226683 6 C s
389 -2.809843 15 H s 126 -2.757712 5 C s
Vector 233 Occ=0.000000D+00 E= 2.076313D+00
MO Center= 5.1D-01, -1.3D+00, 6.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.521485 12 N s 198 -3.688763 8 C s
298 3.339251 11 C dyy 194 -2.791919 8 C s
253 2.690144 10 C px 130 2.522375 5 C s
248 -2.424074 10 C s 266 -2.354597 10 C dxx
211 2.248688 8 C dyy 223 -2.257568 9 O s
Vector 234 Occ=0.000000D+00 E= 2.089035D+00
MO Center= 5.9D-01, 3.3D-02, 1.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.760607 2 N s 122 3.859452 5 C s
298 3.751965 11 C dyy 143 3.500167 5 C dyy
151 -3.324829 6 C s 93 -3.133873 4 C s
169 -3.116641 6 C dxx 389 -2.773594 15 H s
176 2.747766 7 H s 172 -2.467423 6 C dyy
Vector 235 Occ=0.000000D+00 E= 2.100195D+00
MO Center= -6.4D-01, 1.4D+00, -1.0D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.682344 11 C s 252 -6.589570 10 C s
126 6.027867 5 C s 97 -5.156883 4 C s
194 4.558205 8 C s 155 -3.987815 6 C s
310 -3.480558 12 N s 198 3.071370 8 C s
254 -3.036328 10 C py 176 -2.812453 7 H s
Vector 236 Occ=0.000000D+00 E= 2.123337D+00
MO Center= 7.0D-03, -1.5D+00, 3.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.749550 10 C s 281 -4.086868 11 C s
254 3.107401 10 C py 194 -3.072047 8 C s
126 -2.430753 5 C s 97 2.237984 4 C s
155 2.209930 6 C s 39 1.955583 2 N s
314 1.919560 12 N s 198 1.862903 8 C s
Vector 237 Occ=0.000000D+00 E= 2.214860D+00
MO Center= -3.7D-01, -1.5D-01, -1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 8.065835 10 C s 198 -7.195449 8 C s
257 5.154769 10 C px 143 4.750524 5 C dyy
389 -4.688469 15 H s 310 4.495485 12 N s
259 4.112268 10 C pz 130 3.575329 5 C s
287 -3.408267 11 C py 176 3.339219 7 H s
Vector 238 Occ=0.000000D+00 E= 2.243762D+00
MO Center= -9.2D-02, 2.2D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 6.380411 7 H s 143 6.141242 5 C dyy
389 -5.432223 15 H s 171 -5.225641 6 C dxz
281 4.778058 11 C s 151 -4.730757 6 C s
122 4.442295 5 C s 169 -4.271660 6 C dxx
310 -4.088652 12 N s 174 -3.375573 6 C dzz
Vector 239 Occ=0.000000D+00 E= 2.288308D+00
MO Center= -4.0D-01, 1.8D-01, -3.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.846701 7 H s 389 -3.582198 15 H s
314 -3.538967 12 N s 155 3.476005 6 C s
143 3.425608 5 C dyy 171 -3.201140 6 C dxz
126 -3.000953 5 C s 169 -2.622360 6 C dxx
151 -2.427626 6 C s 194 -2.313532 8 C s
Vector 240 Occ=0.000000D+00 E= 2.313843D+00
MO Center= -4.5D-01, -1.7D-01, -2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.911237 2 N s 143 -2.365890 5 C dyy
114 2.207441 4 C dyy 122 -2.197393 5 C s
93 2.167318 4 C s 298 -2.177006 11 C dyy
248 2.078918 10 C s 296 2.074928 11 C dxy
151 2.044659 6 C s 389 1.984493 15 H s
Vector 241 Occ=0.000000D+00 E= 2.381646D+00
MO Center= 1.5D-01, -8.2D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -3.727257 12 N s 298 3.692359 11 C dyy
195 -3.334610 8 C px 283 3.253459 11 C py
159 3.205479 6 C s 97 -2.998315 4 C s
99 2.996640 4 C py 266 -3.000213 10 C dxx
281 2.894498 11 C s 93 -2.415490 4 C s
Vector 242 Occ=0.000000D+00 E= 2.426301D+00
MO Center= 2.5D-01, -1.8D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.874560 6 C s 176 6.031886 7 H s
389 -5.382797 15 H s 170 -5.049035 6 C dxy
298 -4.989666 11 C dyy 126 -4.777311 5 C s
171 -4.683243 6 C dxz 209 -4.621033 8 C dxy
39 4.558699 2 N s 143 4.398297 5 C dyy
Vector 243 Occ=0.000000D+00 E= 2.495475D+00
MO Center= -2.7D-01, -1.2D+00, 1.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 5.934852 12 N s 314 -5.742173 12 N s
368 -5.028584 14 O s 339 -4.932366 13 O s
223 -3.665479 9 O s 68 -3.636051 3 O s
39 2.513418 2 N s 194 2.463786 8 C s
252 2.462283 10 C s 312 -2.267401 12 N py
Vector 244 Occ=0.000000D+00 E= 2.509713D+00
MO Center= -5.3D-01, 1.3D+00, -9.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.261126 2 N s 68 -6.558315 3 O s
10 -4.667515 1 O s 310 -4.524511 12 N s
97 -3.810099 4 C s 281 3.810256 11 C s
101 -3.579644 4 C s 70 3.468542 3 O py
159 3.374134 6 C s 43 -3.123999 2 N s
Vector 245 Occ=0.000000D+00 E= 2.519664D+00
MO Center= -5.0D-02, 9.0D-01, -3.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.309385 7 H s 39 2.977137 2 N s
143 2.785986 5 C dyy 126 2.733656 5 C s
389 -2.728481 15 H s 252 -2.669946 10 C s
113 -2.551871 4 C dxz 170 -2.556145 6 C dxy
209 -2.522702 8 C dxy 10 -2.504832 1 O s
Vector 246 Occ=0.000000D+00 E= 2.536814D+00
MO Center= 6.9D-01, -9.6D-01, 4.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -5.313913 14 O s 159 5.263618 6 C s
256 -5.237610 10 C s 223 4.864561 9 O s
155 -4.467314 6 C s 209 4.134039 8 C dxy
257 -3.586982 10 C px 200 -3.303007 8 C py
170 3.129059 6 C dxy 389 3.009136 15 H s
Vector 247 Occ=0.000000D+00 E= 2.559995D+00
MO Center= 1.7D-01, -1.2D+00, 3.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.190292 13 O s 223 -6.125687 9 O s
10 5.263490 1 O s 281 -4.935953 11 C s
313 -4.768670 12 N pz 195 4.188601 8 C px
155 4.144375 6 C s 97 4.094120 4 C s
368 -4.011505 14 O s 252 3.777585 10 C s
Vector 248 Occ=0.000000D+00 E= 2.571772D+00
MO Center= -7.1D-01, 9.1D-01, -1.1D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.270310 1 O s 159 6.670293 6 C s
68 -5.980062 3 O s 41 5.755479 2 N py
101 -4.614180 4 C s 42 4.279163 2 N pz
339 -3.850752 13 O s 13 3.543483 1 O pz
99 -3.450455 4 C py 72 -3.285687 3 O s
Vector 249 Occ=0.000000D+00 E= 2.598129D+00
MO Center= 6.9D-01, -1.3D+00, 4.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.474567 9 O s 159 -6.624528 6 C s
256 3.813299 10 C s 368 -3.792542 14 O s
194 -3.533284 8 C s 101 3.413239 4 C s
190 -3.365870 8 C s 200 3.127531 8 C py
252 -3.128022 10 C s 253 2.895148 10 C px
Vector 250 Occ=0.000000D+00 E= 2.681839D+00
MO Center= -1.9D-01, -1.6D+00, 4.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.352448 12 N s 97 3.408020 4 C s
281 -3.202375 11 C s 343 -2.918829 13 O s
43 -2.792652 2 N s 372 -2.765926 14 O s
326 2.436686 12 N dxz 256 -2.334670 10 C s
368 2.273039 14 O s 14 2.083769 1 O s
Vector 251 Occ=0.000000D+00 E= 2.689310D+00
MO Center= -7.5D-01, 1.8D+00, -1.2D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.786937 2 N s 314 3.715419 12 N s
57 3.392294 2 N dyz 14 -3.075689 1 O s
72 -2.614014 3 O s 68 2.004891 3 O s
343 -1.966675 13 O s 256 -1.946069 10 C s
259 -1.852398 10 C pz 54 1.819641 2 N dxy
Vector 252 Occ=0.000000D+00 E= 2.748061D+00
MO Center= 5.9D-01, 3.2D-01, 7.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.881584 8 C s 130 -3.866669 5 C s
252 3.231550 10 C s 283 3.167198 11 C py
97 -2.779376 4 C s 39 2.325522 2 N s
310 -2.322920 12 N s 99 1.968463 4 C py
372 1.874813 14 O s 101 1.736955 4 C s
Vector 253 Occ=0.000000D+00 E= 2.825659D+00
MO Center= 6.9D-01, 6.1D-01, 6.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.071612 2 N s 97 -2.579401 4 C s
223 2.232091 9 O s 159 -2.047780 6 C s
310 -1.906444 12 N s 389 -1.799523 15 H s
283 1.778932 11 C py 314 -1.785037 12 N s
101 1.551853 4 C s 196 1.522927 8 C py
Vector 254 Occ=0.000000D+00 E= 2.862911D+00
MO Center= 7.8D-01, 1.3D+00, 8.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.328658 7 H s 223 -3.923541 9 O s
155 3.736297 6 C s 97 -3.519411 4 C s
389 2.964552 15 H s 195 2.915214 8 C px
283 2.887990 11 C py 99 2.364151 4 C py
156 -2.277282 6 C px 196 -2.283387 8 C py
Vector 255 Occ=0.000000D+00 E= 2.912190D+00
MO Center= 6.7D-01, 4.5D-01, 6.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.253353 5 C s 155 -5.725654 6 C s
128 -3.664817 5 C py 156 2.609806 6 C px
389 2.313577 15 H s 97 -2.184575 4 C s
252 -2.079211 10 C s 198 -1.974667 8 C s
158 1.920436 6 C pz 130 1.891819 5 C s
Vector 256 Occ=0.000000D+00 E= 2.934005D+00
MO Center= -9.0D-02, 1.3D-01, -1.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -4.841811 11 C s 155 4.608149 6 C s
126 -2.997078 5 C s 99 -2.334054 4 C py
389 -2.268416 15 H s 176 2.249066 7 H s
143 2.198389 5 C dyy 161 2.065128 6 C py
151 -2.003915 6 C s 122 1.940811 5 C s
Vector 257 Occ=0.000000D+00 E= 2.948425D+00
MO Center= 4.9D-01, 2.9D-01, 4.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.493644 6 C s 314 2.986696 12 N s
126 -2.824462 5 C s 156 -1.795312 6 C px
223 -1.787577 9 O s 176 1.772686 7 H s
158 -1.660750 6 C pz 159 -1.663333 6 C s
101 1.506607 4 C s 195 1.418794 8 C px
Vector 258 Occ=0.000000D+00 E= 2.976114D+00
MO Center= 5.9D-01, 3.5D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.079148 6 C s 256 4.635628 10 C s
159 -4.415090 6 C s 126 -3.683728 5 C s
200 2.618909 8 C py 252 2.460801 10 C s
194 -2.418347 8 C s 287 -2.419802 11 C py
389 -2.421749 15 H s 161 2.324121 6 C py
Vector 259 Occ=0.000000D+00 E= 3.049546D+00
MO Center= -4.2D-02, 1.6D-01, 1.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.465060 5 C s 314 1.831897 12 N s
155 -1.732521 6 C s 252 -1.653989 10 C s
343 -1.573238 13 O s 122 -1.434128 5 C s
41 1.330875 2 N py 159 -1.307067 6 C s
68 -1.264532 3 O s 389 1.236927 15 H s
Vector 260 Occ=0.000000D+00 E= 3.080839D+00
MO Center= 4.5D-01, 4.8D-01, 4.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.008269 5 C s 155 -4.515369 6 C s
198 3.402663 8 C s 314 3.193966 12 N s
43 3.034488 2 N s 128 -2.558197 5 C py
97 -2.297109 4 C s 10 2.272786 1 O s
310 -2.037560 12 N s 122 -2.016651 5 C s
Vector 261 Occ=0.000000D+00 E= 3.098985D+00
MO Center= 3.8D-01, 5.4D-01, 3.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.423898 10 C s 159 3.391517 6 C s
155 2.680590 6 C s 39 2.158691 2 N s
281 -2.153618 11 C s 101 -1.983480 4 C s
14 -1.768028 1 O s 10 1.736761 1 O s
368 1.588170 14 O s 99 -1.552153 4 C py
Vector 262 Occ=0.000000D+00 E= 3.132868D+00
MO Center= -1.3D-01, 2.1D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.412030 6 C s 101 3.231099 4 C s
43 -2.907412 2 N s 14 2.848401 1 O s
97 -2.774646 4 C s 372 2.345329 14 O s
155 1.934583 6 C s 10 -1.877454 1 O s
267 1.882381 10 C dxy 277 1.702853 11 C s
Vector 263 Occ=0.000000D+00 E= 3.149428D+00
MO Center= 5.6D-01, -1.5D-01, 3.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.088162 9 O s 198 6.273527 8 C s
155 -6.103633 6 C s 126 4.651672 5 C s
372 4.008016 14 O s 130 -3.812936 5 C s
101 2.871147 4 C s 194 2.832720 8 C s
195 -2.780038 8 C px 159 -2.752666 6 C s
Vector 264 Occ=0.000000D+00 E= 3.163058D+00
MO Center= 5.2D-01, -9.0D-01, 6.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.697794 12 N s 343 -6.212281 13 O s
339 5.804747 13 O s 223 4.790066 9 O s
198 4.002106 8 C s 126 3.458826 5 C s
256 -2.845768 10 C s 281 2.800979 11 C s
155 -2.499956 6 C s 101 2.441416 4 C s
Vector 265 Occ=0.000000D+00 E= 3.179757D+00
MO Center= -7.1D-02, 4.4D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.796721 6 C s 314 -3.675541 12 N s
126 -3.047331 5 C s 194 -2.658203 8 C s
283 -2.601320 11 C py 368 -2.324774 14 O s
372 2.239774 14 O s 72 2.205381 3 O s
128 1.804167 5 C py 99 -1.777619 4 C py
Vector 266 Occ=0.000000D+00 E= 3.209266D+00
MO Center= -2.1D-01, 1.5D-01, -3.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.207538 2 N s 72 -7.510120 3 O s
101 -6.770724 4 C s 103 -5.382793 4 C py
314 -5.361523 12 N s 68 5.158033 3 O s
368 -5.164545 14 O s 372 4.914360 14 O s
10 4.862522 1 O s 223 4.649781 9 O s
Vector 267 Occ=0.000000D+00 E= 3.232596D+00
MO Center= -4.4D-01, 9.2D-01, -9.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.162566 1 O s 10 -8.713043 1 O s
43 -6.802558 2 N s 72 -5.621299 3 O s
45 5.409066 2 N py 198 -4.783676 8 C s
46 4.035777 2 N pz 314 -3.613149 12 N s
343 3.293511 13 O s 285 2.838162 11 C s
Vector 268 Occ=0.000000D+00 E= 3.237992D+00
MO Center= 2.0D-01, 1.3D+00, -4.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.194626 3 O s 101 6.493261 4 C s
159 -6.434093 6 C s 68 -6.053446 3 O s
103 5.054619 4 C py 45 -4.771575 2 N py
43 -4.196446 2 N s 194 4.051677 8 C s
155 -3.811227 6 C s 131 3.492710 5 C px
Vector 269 Occ=0.000000D+00 E= 3.252712D+00
MO Center= -1.3D-01, -7.3D-01, 2.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.963169 14 O s 343 -8.816725 13 O s
368 -7.137970 14 O s 339 5.843295 13 O s
317 5.751048 12 N pz 14 5.112926 1 O s
315 4.989983 12 N px 10 -4.638066 1 O s
159 3.861662 6 C s 198 3.426492 8 C s
Vector 270 Occ=0.000000D+00 E= 3.261015D+00
MO Center= 1.7D-01, -1.5D-01, 1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.943699 14 O s 72 6.733311 3 O s
343 -6.279240 13 O s 223 -5.969541 9 O s
368 -5.854715 14 O s 14 -5.637965 1 O s
68 -5.560899 3 O s 10 4.911298 1 O s
339 4.861339 13 O s 317 4.018516 12 N pz
Vector 271 Occ=0.000000D+00 E= 3.262498D+00
MO Center= -6.0D-02, -3.0D-01, 2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.318367 12 N s 43 9.016126 2 N s
72 -8.175500 3 O s 343 -7.857348 13 O s
159 7.211823 6 C s 101 -6.449936 4 C s
339 6.220939 13 O s 68 5.529673 3 O s
368 3.920849 14 O s 256 -3.621387 10 C s
Vector 272 Occ=0.000000D+00 E= 3.292258D+00
MO Center= 6.3D-01, 6.3D-01, 5.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.134746 9 O s 252 -5.770588 10 C s
198 4.916000 8 C s 72 3.814038 3 O s
97 3.242693 4 C s 68 -2.934886 3 O s
43 -2.743534 2 N s 101 2.742208 4 C s
195 -2.698419 8 C px 130 -2.505896 5 C s
Vector 273 Occ=0.000000D+00 E= 3.302840D+00
MO Center= -1.4D-03, -2.5D-03, 1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.244748 13 O s 72 -6.018651 3 O s
314 -5.280365 12 N s 198 -4.832389 8 C s
68 4.300966 3 O s 256 4.161956 10 C s
259 4.058964 10 C pz 372 -4.024613 14 O s
315 -3.867520 12 N px 317 -3.871355 12 N pz
Vector 274 Occ=0.000000D+00 E= 3.336394D+00
MO Center= 3.2D-01, 4.0D-01, 3.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.782817 9 O s 252 -4.114754 10 C s
126 3.367864 5 C s 159 -3.376718 6 C s
195 -2.961837 8 C px 10 -2.737572 1 O s
43 -2.319984 2 N s 372 -2.184202 14 O s
368 2.155149 14 O s 155 -1.886548 6 C s
Vector 275 Occ=0.000000D+00 E= 3.345209D+00
MO Center= 3.6D-01, 6.9D-01, 4.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.229104 10 C s 194 -3.729244 8 C s
198 2.296078 8 C s 372 2.218987 14 O s
130 -2.148833 5 C s 126 -2.064876 5 C s
314 -2.073381 12 N s 368 -1.896945 14 O s
281 1.829552 11 C s 248 -1.749191 10 C s
Vector 276 Occ=0.000000D+00 E= 3.364434D+00
MO Center= 3.4D-01, 2.6D-01, 3.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.301158 4 C s 43 -2.904459 2 N s
159 2.548072 6 C s 14 2.353405 1 O s
126 -2.311459 5 C s 314 2.193268 12 N s
176 1.884060 7 H s 93 -1.854703 4 C s
194 -1.614082 8 C s 45 1.567069 2 N py
Vector 277 Occ=0.000000D+00 E= 3.381982D+00
MO Center= 4.6D-01, 8.7D-01, 4.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.008766 6 C s 194 -6.227885 8 C s
97 4.176125 4 C s 281 -4.158060 11 C s
128 4.071933 5 C py 126 -3.465227 5 C s
198 3.422901 8 C s 256 -3.007897 10 C s
99 -2.829778 4 C py 157 -2.833392 6 C py
Vector 278 Occ=0.000000D+00 E= 3.407178D+00
MO Center= 5.4D-01, 6.2D-01, 6.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.860316 5 C s 159 -6.167237 6 C s
256 4.946248 10 C s 343 4.490996 13 O s
339 -3.395513 13 O s 259 3.057647 10 C pz
314 -2.983056 12 N s 257 2.906812 10 C px
97 -2.776001 4 C s 200 2.780758 8 C py
Vector 279 Occ=0.000000D+00 E= 3.453121D+00
MO Center= 9.8D-01, 3.8D-01, 8.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.983692 6 C s 126 5.693733 5 C s
194 4.608230 8 C s 97 -3.530112 4 C s
252 -3.403516 10 C s 281 2.427166 11 C s
156 2.369779 6 C px 128 -2.317637 5 C py
158 2.155745 6 C pz 310 2.089433 12 N s
Vector 280 Occ=0.000000D+00 E= 3.468650D+00
MO Center= 8.3D-01, -5.9D-02, 6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.036286 6 C s 339 -2.748640 13 O s
97 2.718875 4 C s 101 -2.351603 4 C s
157 -1.921068 6 C py 343 1.869610 13 O s
212 -1.726074 8 C dyz 131 -1.618300 5 C px
368 1.615088 14 O s 252 -1.605970 10 C s
Vector 281 Occ=0.000000D+00 E= 3.487942D+00
MO Center= 2.9D-01, 1.5D-01, 3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.901939 6 C s 97 2.823783 4 C s
252 -2.370820 10 C s 39 -1.995138 2 N s
68 1.992313 3 O s 126 -1.805098 5 C s
122 1.671606 5 C s 194 -1.633158 8 C s
281 1.532824 11 C s 266 -1.432554 10 C dxx
Vector 282 Occ=0.000000D+00 E= 3.517415D+00
MO Center= 5.0D-01, 8.5D-02, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.906969 11 C s 310 -3.315347 12 N s
159 3.230288 6 C s 101 -3.177885 4 C s
194 -3.111056 8 C s 254 -2.720555 10 C py
339 2.599815 13 O s 209 -2.435427 8 C dxy
223 -2.197143 9 O s 190 1.953104 8 C s
Vector 283 Occ=0.000000D+00 E= 3.525253D+00
MO Center= 6.2D-01, 5.2D-01, 5.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -5.155449 10 C s 159 4.902144 6 C s
101 -3.935911 4 C s 97 2.880031 4 C s
39 -2.803683 2 N s 195 -2.102068 8 C px
170 -1.879095 6 C dxy 314 1.860474 12 N s
194 -1.701374 8 C s 283 -1.696743 11 C py
Vector 284 Occ=0.000000D+00 E= 3.545947D+00
MO Center= 7.2D-02, 9.9D-01, 2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.091210 5 C s 252 -3.677947 10 C s
100 -3.469862 4 C pz 281 3.431519 11 C s
98 -2.996304 4 C px 97 -2.725951 4 C s
389 -2.075366 15 H s 129 -2.000557 5 C pz
282 1.944632 11 C px 283 -1.795373 11 C py
Vector 285 Occ=0.000000D+00 E= 3.559544D+00
MO Center= 7.2D-01, 1.3D-01, 5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.137310 11 C s 97 -4.207602 4 C s
194 3.579375 8 C s 195 -3.197152 8 C px
252 -3.206762 10 C s 253 -3.096382 10 C px
256 -2.791415 10 C s 283 2.462453 11 C py
198 2.346037 8 C s 254 -2.354567 10 C py
Vector 286 Occ=0.000000D+00 E= 3.576325D+00
MO Center= 3.4D-01, 3.0D-01, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.634748 4 C s 126 -6.042270 5 C s
281 -4.538459 11 C s 155 4.404415 6 C s
128 3.548172 5 C py 194 -3.494744 8 C s
159 2.912310 6 C s 156 -2.591458 6 C px
99 -2.383546 4 C py 257 -2.375826 10 C px
Vector 287 Occ=0.000000D+00 E= 3.603198D+00
MO Center= 2.1D-01, 1.1D-01, 1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.052403 11 C s 97 -5.162767 4 C s
194 4.707761 8 C s 252 -3.185635 10 C s
99 3.055186 4 C py 283 2.820374 11 C py
155 -2.625657 6 C s 198 -2.340374 8 C s
159 -2.048013 6 C s 257 2.017707 10 C px
Vector 288 Occ=0.000000D+00 E= 3.633745D+00
MO Center= -5.0D-02, 5.5D-01, -9.9D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.034171 8 C s 252 -3.713296 10 C s
155 -2.897086 6 C s 314 2.717362 12 N s
253 -2.141788 10 C px 343 -1.579289 13 O s
159 1.557049 6 C s 256 -1.469833 10 C s
99 1.413557 4 C py 195 -1.401944 8 C px
Vector 289 Occ=0.000000D+00 E= 3.642607D+00
MO Center= 5.0D-01, 7.9D-01, 6.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.888377 6 C s 161 -2.713947 6 C py
198 -2.463524 8 C s 281 2.333780 11 C s
159 2.255550 6 C s 130 2.108581 5 C s
126 -2.040551 5 C s 128 2.038530 5 C py
158 -1.806317 6 C pz 200 -1.787329 8 C py
Vector 290 Occ=0.000000D+00 E= 3.663338D+00
MO Center= 2.0D-01, 2.0D-02, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.901485 4 C s 281 -4.723771 11 C s
198 -3.098676 8 C s 99 -2.851141 4 C py
159 -2.325150 6 C s 196 2.256358 8 C py
130 2.220957 5 C s 157 2.025145 6 C py
194 2.032641 8 C s 283 -1.888803 11 C py
Vector 291 Occ=0.000000D+00 E= 3.678176D+00
MO Center= 1.1D-01, 2.6D-01, 2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.431703 10 C s 194 -5.901204 8 C s
281 -5.745651 11 C s 97 4.568398 4 C s
126 -3.336391 5 C s 155 3.203376 6 C s
254 2.425526 10 C py 172 -2.325326 6 C dyy
122 2.228413 5 C s 389 -2.146394 15 H s
Vector 292 Occ=0.000000D+00 E= 3.695450D+00
MO Center= 2.6D-01, 4.5D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.944039 11 C s 176 -2.715650 7 H s
254 -2.693032 10 C py 253 2.241260 10 C px
314 -2.244526 12 N s 151 2.225949 6 C s
310 -2.178692 12 N s 122 -2.148449 5 C s
389 2.050735 15 H s 169 1.933917 6 C dxx
Vector 293 Occ=0.000000D+00 E= 3.730849D+00
MO Center= 4.2D-01, 3.1D-01, 3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.921390 4 C s 281 -4.608507 11 C s
252 4.105010 10 C s 159 -3.513533 6 C s
283 -3.473845 11 C py 126 -3.322288 5 C s
256 2.884790 10 C s 155 2.811224 6 C s
267 2.647815 10 C dxy 99 -2.578995 4 C py
Vector 294 Occ=0.000000D+00 E= 3.794306D+00
MO Center= -1.2D-01, 4.8D-01, 8.9D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 4.001438 15 H s 256 3.883941 10 C s
159 -3.641061 6 C s 143 -3.350490 5 C dyy
161 3.208229 6 C py 200 3.170067 8 C py
257 3.139356 10 C px 115 -2.482111 4 C dyz
283 -2.489704 11 C py 194 -2.217062 8 C s
Vector 295 Occ=0.000000D+00 E= 3.807749D+00
MO Center= 4.6D-01, 4.7D-02, 4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.612479 4 C s 194 -4.362372 8 C s
283 -4.031286 11 C py 99 -3.364005 4 C py
155 3.209708 6 C s 267 2.821409 10 C dxy
156 -2.457609 6 C px 253 2.400476 10 C px
211 2.286147 8 C dyy 281 -2.235555 11 C s
Vector 296 Occ=0.000000D+00 E= 3.819616D+00
MO Center= -7.7D-02, 5.1D-01, 2.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.532542 11 C s 155 3.074839 6 C s
176 3.026825 7 H s 198 2.942299 8 C s
151 -2.881218 6 C s 252 -2.741559 10 C s
126 -2.598952 5 C s 99 2.325135 4 C py
97 -2.275861 4 C s 130 -2.253688 5 C s
Vector 297 Occ=0.000000D+00 E= 3.860111D+00
MO Center= 2.2D-01, 6.6D-01, 2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.157056 6 C s 114 -2.606077 4 C dyy
283 2.582524 11 C py 159 -2.502578 6 C s
101 2.394595 4 C s 277 2.089458 11 C s
209 2.078450 8 C dxy 95 2.066152 4 C py
298 2.064122 11 C dyy 72 1.905630 3 O s
Vector 298 Occ=0.000000D+00 E= 3.913375D+00
MO Center= -8.7D-02, 5.3D-01, -6.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.536060 10 C s 281 -8.202293 11 C s
97 6.883706 4 C s 194 -6.588332 8 C s
126 -5.906599 5 C s 155 5.817892 6 C s
159 4.112883 6 C s 254 3.451213 10 C py
101 -3.182893 4 C s 128 2.770540 5 C py
Vector 299 Occ=0.000000D+00 E= 3.923329D+00
MO Center= 3.1D-01, -3.4D-01, 5.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.470468 10 C s 281 -4.499228 11 C s
126 -4.202098 5 C s 194 -3.679670 8 C s
97 3.612292 4 C s 254 2.478117 10 C py
314 2.171282 12 N s 389 -1.999529 15 H s
198 1.961661 8 C s 143 1.944902 5 C dyy
Vector 300 Occ=0.000000D+00 E= 3.952767D+00
MO Center= 1.0D+00, 1.5D+00, 1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.324068 8 C s 130 -2.750341 5 C s
101 2.176828 4 C s 126 2.068235 5 C s
159 -1.728625 6 C s 100 -1.589215 4 C pz
43 -1.534524 2 N s 257 -1.159921 10 C px
283 -1.131947 11 C py 98 -1.100472 4 C px
Vector 301 Occ=0.000000D+00 E= 3.965938D+00
MO Center= 7.3D-01, 4.9D-01, 7.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 -4.751757 6 C dxy 155 4.693975 6 C s
176 4.710223 7 H s 281 -4.057450 11 C s
171 -3.602143 6 C dxz 254 2.645896 10 C py
126 -2.507094 5 C s 161 -2.382600 6 C py
209 -2.386148 8 C dxy 173 -2.243611 6 C dyz
Vector 302 Occ=0.000000D+00 E= 3.982150D+00
MO Center= 2.3D-01, 7.2D-01, 3.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.803632 5 C s 97 -6.888626 4 C s
155 -6.009513 6 C s 281 5.794896 11 C s
122 -5.099803 5 C s 143 -4.678131 5 C dyy
389 4.563906 15 H s 151 3.550116 6 C s
176 -3.538176 7 H s 252 -3.215047 10 C s
Vector 303 Occ=0.000000D+00 E= 4.005823D+00
MO Center= 9.0D-01, 1.8D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.627888 6 C s 155 3.505103 6 C s
126 -2.950844 5 C s 194 -2.761504 8 C s
281 -2.287923 11 C s 101 -2.109115 4 C s
252 2.033270 10 C s 97 1.852021 4 C s
170 1.706826 6 C dxy 209 1.680646 8 C dxy
Vector 304 Occ=0.000000D+00 E= 4.077091D+00
MO Center= 4.7D-01, 1.7D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.117417 4 C s 298 -3.998594 11 C dyy
97 -3.837101 4 C s 277 -3.463784 11 C s
151 3.106566 6 C s 281 3.094098 11 C s
114 2.808286 4 C dyy 172 2.630190 6 C dyy
198 2.606767 8 C s 176 -2.552203 7 H s
Vector 305 Occ=0.000000D+00 E= 4.128700D+00
MO Center= 8.4D-01, 4.2D-01, 7.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.978803 15 H s 252 -2.740862 10 C s
143 -2.608175 5 C dyy 209 2.434324 8 C dxy
171 2.382969 6 C dxz 170 2.233173 6 C dxy
176 -2.232546 7 H s 159 2.151933 6 C s
97 2.003787 4 C s 223 -1.864693 9 O s
Vector 306 Occ=0.000000D+00 E= 4.154123D+00
MO Center= 6.6D-01, 1.1D+00, 7.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.527615 4 C s 126 -3.461924 5 C s
256 3.227813 10 C s 252 -2.717883 10 C s
194 2.415218 8 C s 200 2.313829 8 C py
257 2.295258 10 C px 161 2.249426 6 C py
281 -2.061825 11 C s 93 -1.868677 4 C s
Vector 307 Occ=0.000000D+00 E= 4.216680D+00
MO Center= 9.9D-01, 1.6D+00, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.726855 6 C s 159 -5.808260 6 C s
126 -4.577894 5 C s 127 -4.576533 5 C px
157 4.532108 6 C py 198 -4.060779 8 C s
156 -3.700239 6 C px 99 -3.585994 4 C py
101 3.560451 4 C s 129 -3.269975 5 C pz
Vector 308 Occ=0.000000D+00 E= 4.253227D+00
MO Center= 1.0D+00, 5.7D-01, 9.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.282793 7 H s 159 3.853077 6 C s
171 -3.340335 6 C dxz 252 2.913626 10 C s
101 -2.853894 4 C s 155 -2.722010 6 C s
389 -2.686353 15 H s 281 -2.437363 11 C s
194 2.421432 8 C s 143 2.331464 5 C dyy
Vector 309 Occ=0.000000D+00 E= 4.308796D+00
MO Center= 1.3D-01, 5.5D-01, 2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 4.063013 11 C dyy 115 -3.391893 4 C dyz
209 3.015571 8 C dxy 170 2.866648 6 C dxy
281 2.872228 11 C s 151 -2.693944 6 C s
172 -2.641676 6 C dyy 277 2.615465 11 C s
198 2.591956 8 C s 266 -2.571937 10 C dxx
Vector 310 Occ=0.000000D+00 E= 4.400697D+00
MO Center= -5.5D-01, -9.7D-01, -8.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.244854 11 C py 99 2.815599 4 C py
198 -2.474382 8 C s 97 -2.156639 4 C s
253 -1.827461 10 C px 281 1.691703 11 C s
101 -1.624296 4 C s 343 1.565994 13 O s
130 1.517347 5 C s 317 -1.480455 12 N pz
Vector 311 Occ=0.000000D+00 E= 4.437018D+00
MO Center= -7.8D-01, 6.9D-01, -8.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.749878 6 C s 101 -6.701838 4 C s
103 -3.426654 4 C py 131 -3.215698 5 C px
72 -2.714608 3 O s 104 -2.650163 4 C pz
45 2.489625 2 N py 133 -2.227591 5 C pz
130 -2.070696 5 C s 160 -1.990111 6 C px
Vector 312 Occ=0.000000D+00 E= 4.524051D+00
MO Center= -2.7D-02, 5.0D-01, 9.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.641776 11 C s 126 3.420809 5 C s
97 2.495192 4 C s 277 1.590695 11 C s
93 -1.281687 4 C s 223 1.217076 9 O s
132 1.150706 5 C py 249 1.155521 10 C px
176 -1.105346 7 H s 122 -1.015217 5 C s
Vector 313 Occ=0.000000D+00 E= 4.609007D+00
MO Center= -2.0D-01, -9.4D-01, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.880134 4 C s 198 2.656658 8 C s
389 -2.594496 15 H s 143 2.215839 5 C dyy
97 1.954630 4 C s 159 -1.961856 6 C s
176 1.954489 7 H s 103 1.814232 4 C py
252 -1.770654 10 C s 133 1.617387 5 C pz
Vector 314 Occ=0.000000D+00 E= 4.691374D+00
MO Center= -6.4D-01, 1.5D+00, -8.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.286760 2 N s 126 -2.020292 5 C s
252 1.870969 10 C s 101 1.810740 4 C s
122 1.662661 5 C s 114 -1.626697 4 C dyy
248 -1.608959 10 C s 93 -1.540957 4 C s
159 -1.387232 6 C s 298 1.371469 11 C dyy
Vector 315 Occ=0.000000D+00 E= 4.749001D+00
MO Center= 1.2D-01, -2.9D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.594230 15 H s 176 -3.133605 7 H s
143 -2.911159 5 C dyy 97 -2.530728 4 C s
171 2.304337 6 C dxz 310 -2.082491 12 N s
93 2.001510 4 C s 159 -1.690295 6 C s
144 -1.675449 5 C dyz 101 1.654646 4 C s
Vector 316 Occ=0.000000D+00 E= 4.804815D+00
MO Center= -4.9D-01, 1.3D+00, -6.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.130261 5 C s 159 2.140788 6 C s
256 -1.560778 10 C s 298 -1.218009 11 C dyy
257 -1.078325 10 C px 48 1.055068 2 N dxy
283 -1.026144 11 C py 54 -1.001672 2 N dxy
99 -0.965887 4 C py 132 0.967749 5 C py
Vector 317 Occ=0.000000D+00 E= 4.828636D+00
MO Center= 8.7D-01, 5.7D-01, 1.0D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.283854 6 C s 194 1.655746 8 C s
389 1.440233 15 H s 177 -1.338319 7 H s
160 1.291224 6 C px 130 1.267202 5 C s
126 1.223820 5 C s 176 -1.195558 7 H s
200 -1.190933 8 C py 201 -1.177604 8 C pz
Vector 318 Occ=0.000000D+00 E= 4.853596D+00
MO Center= -2.5D-01, -5.8D-01, 2.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.594828 10 C s 256 2.377765 10 C s
281 -2.133833 11 C s 200 1.690952 8 C py
257 1.629645 10 C px 159 -1.551405 6 C s
283 1.354980 11 C py 310 -1.345233 12 N s
161 1.220038 6 C py 143 -1.119986 5 C dyy
Vector 319 Occ=0.000000D+00 E= 4.863976D+00
MO Center= -7.5D-01, 1.2D+00, -9.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.910151 10 C s 281 -2.380770 11 C s
126 -2.065048 5 C s 310 -1.503295 12 N s
155 1.494961 6 C s 39 1.244194 2 N s
97 1.154869 4 C s 389 -1.104290 15 H s
128 1.053287 5 C py 122 1.005099 5 C s
Vector 320 Occ=0.000000D+00 E= 4.897743D+00
MO Center= -4.2D-01, -1.6D+00, 1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.038531 11 C s 97 -3.287300 4 C s
252 -2.989679 10 C s 155 -2.533293 6 C s
126 1.730919 5 C s 254 -1.542954 10 C py
223 1.412949 9 O s 198 1.265982 8 C s
196 1.213871 8 C py 253 1.186506 10 C px
Vector 321 Occ=0.000000D+00 E= 4.994987D+00
MO Center= -4.7D-01, 5.8D-01, -4.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.279125 3 O s 310 2.263368 12 N s
45 -1.713113 2 N py 14 -1.630104 1 O s
95 1.353290 4 C py 281 -1.350662 11 C s
298 1.351535 11 C dyy 277 1.114752 11 C s
97 1.097281 4 C s 268 -1.094781 10 C dxz
Vector 322 Occ=0.000000D+00 E= 5.000999D+00
MO Center= -2.0D-01, -1.7D+00, 4.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.017007 13 O s 372 -2.157823 14 O s
317 -1.963662 12 N pz 315 -1.899935 12 N px
314 -1.446847 12 N s 256 1.416776 10 C s
310 -1.423026 12 N s 259 1.334127 10 C pz
97 1.254375 4 C s 328 -1.188296 12 N dyz
Vector 323 Occ=0.000000D+00 E= 5.021766D+00
MO Center= -5.4D-01, 1.4D+00, -8.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.397808 8 C s 343 -1.556046 13 O s
14 -1.516252 1 O s 130 -1.522622 5 C s
97 -1.399403 4 C s 317 1.159503 12 N pz
372 1.097593 14 O s 257 -0.988921 10 C px
159 0.979603 6 C s 315 0.962035 12 N px
Vector 324 Occ=0.000000D+00 E= 5.043038D+00
MO Center= -1.0D+00, 2.1D+00, -1.7D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 1.571846 10 C s 281 -1.185110 11 C s
155 1.167296 6 C s 7 -1.029462 1 O px
126 -0.959397 5 C s 161 -0.962658 6 C py
44 0.931454 2 N px 65 -0.903599 3 O px
131 0.905435 5 C px 198 -0.859529 8 C s
Vector 325 Occ=0.000000D+00 E= 5.045359D+00
MO Center= -4.5D-01, -8.8D-01, -7.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -5.096450 10 C s 198 4.755168 8 C s
257 -4.060600 10 C px 259 -3.522822 10 C pz
372 2.918031 14 O s 159 2.844731 6 C s
315 2.848254 12 N px 72 2.664365 3 O s
45 -2.574983 2 N py 14 -2.490039 1 O s
Vector 326 Occ=0.000000D+00 E= 5.056159D+00
MO Center= -6.5D-01, -6.0D-01, -3.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.257115 6 C s 198 -2.079463 8 C s
200 -1.994768 8 C py 281 -1.667109 11 C s
314 1.656934 12 N s 130 1.435612 5 C s
258 1.251086 10 C py 160 1.224115 6 C px
14 1.198795 1 O s 43 -1.192165 2 N s
Vector 327 Occ=0.000000D+00 E= 5.058291D+00
MO Center= -6.6D-01, -1.9D+00, -2.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.548370 6 C s 256 -2.259848 10 C s
257 -2.008913 10 C px 97 1.651706 4 C s
14 1.566113 1 O s 281 -1.479532 11 C s
200 -1.442629 8 C py 287 1.386541 11 C py
283 -1.368724 11 C py 45 1.342567 2 N py
Vector 328 Occ=0.000000D+00 E= 5.073777D+00
MO Center= -1.6D-01, -6.5D-01, 1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.308343 8 C s 130 -2.230776 5 C s
314 -2.184436 12 N s 43 -2.016684 2 N s
281 -1.927569 11 C s 101 1.693069 4 C s
159 -1.679830 6 C s 97 1.627213 4 C s
194 -1.374248 8 C s 72 1.268860 3 O s
Vector 329 Occ=0.000000D+00 E= 5.088724D+00
MO Center= -4.6D-01, 1.1D+00, -7.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.291737 8 C s 101 3.292504 4 C s
130 -3.271390 5 C s 256 -3.179214 10 C s
257 -2.319256 10 C px 259 -2.118825 10 C pz
43 2.045848 2 N s 57 1.950886 2 N dyz
115 -1.819784 4 C dyz 102 1.734725 4 C px
Vector 330 Occ=0.000000D+00 E= 5.116162D+00
MO Center= 1.3D+00, -8.7D-01, 7.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.576483 6 C s 201 -1.925194 8 C pz
257 -1.714956 10 C px 200 -1.502598 8 C py
256 -1.490354 10 C s 314 -1.436339 12 N s
161 -1.427851 6 C py 198 -1.231520 8 C s
122 -1.167456 5 C s 222 1.170453 9 O pz
Vector 331 Occ=0.000000D+00 E= 5.150800D+00
MO Center= 8.4D-01, 1.3D+00, 9.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.511325 5 C dyy 151 -2.113580 6 C s
169 -1.953991 6 C dxx 171 -1.897916 6 C dxz
122 1.778102 5 C s 314 -1.751239 12 N s
256 1.634784 10 C s 152 1.601958 6 C px
259 1.546080 10 C pz 123 1.459579 5 C px
Vector 332 Occ=0.000000D+00 E= 5.197518D+00
MO Center= -2.8D-01, -1.4D+00, 1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.236521 12 N s 314 -5.778473 12 N s
281 -3.883773 11 C s 155 3.463731 6 C s
126 -3.223280 5 C s 39 3.003938 2 N s
43 -2.772882 2 N s 194 -2.768209 8 C s
343 2.456264 13 O s 248 -2.291954 10 C s
Vector 333 Occ=0.000000D+00 E= 5.237143D+00
MO Center= -4.9D-01, 1.3D+00, -7.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.408135 2 N s 43 -3.384063 2 N s
281 -3.372055 11 C s 93 -3.274097 4 C s
126 -3.226441 5 C s 114 -2.707412 4 C dyy
252 2.492403 10 C s 100 2.314539 4 C pz
159 2.306841 6 C s 279 2.175215 11 C py
Vector 334 Occ=0.000000D+00 E= 5.356724D+00
MO Center= 5.2D-01, -1.5D+00, 5.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 3.625341 10 C s 200 3.146225 8 C py
159 -2.844048 6 C s 161 2.776352 6 C py
257 2.774662 10 C px 155 2.495906 6 C s
201 1.872482 8 C pz 196 -1.729612 8 C py
126 -1.714740 5 C s 157 -1.689992 6 C py
Vector 335 Occ=0.000000D+00 E= 5.430827D+00
MO Center= -2.6D-01, -1.8D+00, 3.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 2.399679 12 N dxz 198 1.802548 8 C s
312 -1.600413 12 N py 155 -1.509935 6 C s
57 -1.378027 2 N dyz 327 -1.355588 12 N dyy
101 1.271750 4 C s 268 -1.252197 10 C dxz
254 -1.164830 10 C py 194 1.123702 8 C s
Vector 336 Occ=0.000000D+00 E= 5.464711D+00
MO Center= -1.3D-01, 2.6D-01, -3.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.545842 2 N dyz 155 -2.229923 6 C s
126 2.157247 5 C s 267 1.963968 10 C dxy
196 1.949636 8 C py 277 1.621474 11 C s
328 1.625761 12 N dyz 100 -1.531973 4 C pz
270 1.485705 10 C dyz 253 1.383667 10 C px
Vector 337 Occ=0.000000D+00 E= 5.471179D+00
MO Center= -2.0D-01, 2.3D-01, -3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.768481 11 C py 253 -2.242028 10 C px
57 2.215469 2 N dyz 97 -2.225285 4 C s
99 1.857040 4 C py 281 1.857192 11 C s
114 -1.801328 4 C dyy 161 1.793920 6 C py
267 -1.759549 10 C dxy 279 1.617825 11 C py
Vector 338 Occ=0.000000D+00 E= 5.477526D+00
MO Center= -8.5D-01, 1.3D+00, -1.3D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.653096 4 C dyz 56 -1.888434 2 N dyy
281 -1.816364 11 C s 58 1.795298 2 N dzz
99 -1.326118 4 C py 113 1.283528 4 C dxz
42 1.241462 2 N pz 122 -1.171880 5 C s
8 -1.156391 1 O py 55 1.151429 2 N dxz
Vector 339 Occ=0.000000D+00 E= 6.340647D+00
MO Center= -5.8D-01, -1.7D+00, 8.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 2.302315 10 C s 310 2.224812 12 N s
198 -2.027832 8 C s 314 -1.891188 12 N s
306 -1.813736 12 N s 326 -1.483645 12 N dxz
329 -1.383644 12 N dzz 324 -1.354623 12 N dxx
257 1.326826 10 C px 259 1.188915 10 C pz
Vector 340 Occ=0.000000D+00 E= 6.348390D+00
MO Center= 8.6D-01, -2.3D-01, 1.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 2.295176 8 C s 176 2.093156 7 H s
209 -2.010223 8 C dxy 171 -1.828064 6 C dxz
208 1.771856 8 C dxx 39 -1.595414 2 N s
191 1.515901 8 C px 220 1.510185 9 O px
169 -1.427413 6 C dxx 122 1.409396 5 C s
Vector 341 Occ=0.000000D+00 E= 6.381190D+00
MO Center= 3.5D-01, 7.5D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.366452 8 C dxy 171 1.621812 6 C dxz
191 -1.613884 8 C px 176 -1.580105 7 H s
115 -1.478962 4 C dyz 66 1.410106 3 O py
56 1.392914 2 N dyy 298 1.366833 11 C dyy
314 1.356547 12 N s 39 -1.306551 2 N s
Vector 342 Occ=0.000000D+00 E= 6.437767D+00
MO Center= -1.1D+00, 2.2D+00, -1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.960575 2 N py 99 -1.639530 4 C py
14 1.623676 1 O s 38 1.509387 2 N pz
41 1.513754 2 N py 9 1.361095 1 O pz
72 -1.341635 3 O s 68 -1.295509 3 O s
10 1.287375 1 O s 66 1.272943 3 O py
Vector 343 Occ=0.000000D+00 E= 6.440249D+00
MO Center= -3.9D-01, -2.7D+00, 6.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 2.037404 12 N pz 343 -1.773556 13 O s
307 1.669953 12 N px 313 1.487517 12 N pz
328 -1.471707 12 N dyz 372 1.442649 14 O s
338 1.391251 13 O pz 368 1.314091 14 O s
325 -1.286951 12 N dxy 339 -1.242264 13 O s
Vector 344 Occ=0.000000D+00 E= 6.727176D+00
MO Center= -1.1D+00, 2.3D+00, -1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.434942 11 C s 19 -1.278456 1 O dxy
78 -0.839462 3 O dxz 159 0.798816 6 C s
126 -0.696724 5 C s 252 -0.685327 10 C s
99 0.660045 4 C py 25 0.620664 1 O dxy
101 -0.571578 4 C s 22 0.547771 1 O dyz
Vector 345 Occ=0.000000D+00 E= 6.740676D+00
MO Center= -3.7D-01, -2.8D+00, 7.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.137024 4 C s 155 1.082200 6 C s
283 -1.065116 11 C py 194 -1.041985 8 C s
256 0.818272 10 C s 351 -0.790055 13 O dyz
347 0.700151 13 O dxx 252 -0.686708 10 C s
198 -0.682928 8 C s 377 -0.684132 14 O dxy
Vector 346 Occ=0.000000D+00 E= 6.755516D+00
MO Center= -9.9D-01, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.983336 3 O dxz 19 0.904461 1 O dxy
39 -0.743504 2 N s 198 0.706582 8 C s
281 0.674413 11 C s 99 0.651165 4 C py
130 -0.626288 5 C s 20 -0.622719 1 O dxz
84 0.510899 3 O dxz 81 0.500879 3 O dzz
Vector 347 Occ=0.000000D+00 E= 6.778790D+00
MO Center= -4.3D-01, -2.6D+00, 4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.930539 4 C s 281 -1.463745 11 C s
283 -1.314732 11 C py 103 1.058930 4 C py
101 0.971726 4 C s 99 -0.870111 4 C py
253 0.821784 10 C px 377 -0.791489 14 O dxy
198 0.657119 8 C s 200 -0.633359 8 C py
Vector 348 Occ=0.000000D+00 E= 6.799641D+00
MO Center= 2.0D+00, -1.3D+00, 9.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.072687 9 O dyz 232 -0.863494 9 O dxy
343 -0.744145 13 O s 236 0.683499 9 O dzz
281 0.652938 11 C s 283 0.649067 11 C py
252 -0.631743 10 C s 99 0.592998 4 C py
241 -0.588062 9 O dyz 97 -0.572870 4 C s
Vector 349 Occ=0.000000D+00 E= 6.819844D+00
MO Center= -9.1D-01, 1.9D+00, -1.4D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.659559 2 N s 101 -1.146272 4 C s
159 1.065853 6 C s 281 -0.961959 11 C s
78 -0.945903 3 O dxz 99 -0.943031 4 C py
314 -0.806043 12 N s 103 -0.776472 4 C py
72 -0.696280 3 O s 132 0.660118 5 C py
Vector 350 Occ=0.000000D+00 E= 6.828973D+00
MO Center= -6.0D-01, -1.6D+00, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.029509 12 N s 194 -1.228930 8 C s
159 1.213145 6 C s 256 -1.183997 10 C s
380 0.992294 14 O dyz 281 -0.911849 11 C s
348 -0.874352 13 O dxy 101 -0.849865 4 C s
254 0.813340 10 C py 343 -0.814979 13 O s
Vector 351 Occ=0.000000D+00 E= 6.836543D+00
MO Center= -7.9D-01, -1.4D+00, -1.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.230476 12 N pz 99 -0.981517 4 C py
343 -0.980849 13 O s 368 0.973910 14 O s
380 -0.956431 14 O dyz 311 0.947671 12 N px
339 -0.938011 13 O s 41 0.921938 2 N py
126 0.888461 5 C s 281 -0.876192 11 C s
Vector 352 Occ=0.000000D+00 E= 6.839832D+00
MO Center= -7.3D-01, 3.2D-01, -8.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.348174 2 N py 256 1.160180 10 C s
68 -1.137661 3 O s 252 1.041538 10 C s
10 0.980549 1 O s 314 -0.880599 12 N s
348 0.884661 13 O dxy 259 0.816056 10 C pz
42 0.786041 2 N pz 368 -0.778006 14 O s
Vector 353 Occ=0.000000D+00 E= 6.861803D+00
MO Center= 2.2D+00, -1.2D+00, 1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.508230 8 C dxy 314 -1.333888 12 N s
212 1.077654 8 C dyz 233 1.067401 9 O dxz
235 1.069520 9 O dyz 170 1.008637 6 C dxy
266 -1.010990 10 C dxx 298 0.971644 11 C dyy
248 -0.952116 10 C s 126 0.910611 5 C s
Vector 354 Occ=0.000000D+00 E= 6.933457D+00
MO Center= -1.0D+00, 2.5D+00, -1.7D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.485944 11 C s 77 1.319603 3 O dxy
99 1.073038 4 C py 126 -1.006278 5 C s
83 -0.955059 3 O dxy 283 0.853893 11 C py
20 0.806737 1 O dxz 54 -0.632537 2 N dxy
26 -0.607561 1 O dxz 80 -0.603433 3 O dyz
Vector 355 Occ=0.000000D+00 E= 6.947887D+00
MO Center= -3.5D-01, -2.8D+00, 7.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.366092 11 C py 97 1.332999 4 C s
253 0.869450 10 C px 194 -0.845119 8 C s
348 0.831649 13 O dxy 252 -0.770104 10 C s
352 0.712490 13 O dzz 99 -0.650286 4 C py
380 0.647269 14 O dyz 155 0.637256 6 C s
Vector 356 Occ=0.000000D+00 E= 6.968964D+00
MO Center= -9.9D-01, 1.6D+00, -1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.609238 4 C s 126 -1.475426 5 C s
281 -1.381076 11 C s 77 1.028498 3 O dxy
252 0.830699 10 C s 159 0.738284 6 C s
83 -0.707656 3 O dxy 155 0.685280 6 C s
19 -0.670298 1 O dxy 20 -0.654906 1 O dxz
Vector 357 Occ=0.000000D+00 E= 6.988087D+00
MO Center= -7.3D-01, -2.1D+00, 1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.191502 11 C s 252 -2.727696 10 C s
155 -1.582625 6 C s 254 -1.496576 10 C py
126 1.482083 5 C s 97 -1.247277 4 C s
253 1.173993 10 C px 196 1.125951 8 C py
282 0.846838 11 C px 283 -0.825027 11 C py
Vector 358 Occ=0.000000D+00 E= 7.032380D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -1.093155 9 O dyz 233 1.045339 9 O dxz
241 0.811019 9 O dyz 239 -0.766971 9 O dxz
231 -0.742116 9 O dxx 254 -0.707735 10 C py
253 -0.698431 10 C px 281 0.671178 11 C s
159 0.667833 6 C s 212 0.559138 8 C dyz
Vector 359 Occ=0.000000D+00 E= 7.040229D+00
MO Center= -1.0D+00, 2.4D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.238858 3 O dyz 155 -1.064472 6 C s
41 -1.016043 2 N py 22 -0.862967 1 O dyz
86 -0.862143 3 O dyz 10 -0.793916 1 O s
99 0.772292 4 C py 68 0.763365 3 O s
42 -0.730924 2 N pz 97 -0.661032 4 C s
Vector 360 Occ=0.000000D+00 E= 7.046570D+00
MO Center= -4.8D-01, -2.8D+00, 5.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.314769 11 C s 97 -1.090397 4 C s
349 -0.951702 13 O dxz 252 -0.928891 10 C s
313 0.873688 12 N pz 378 0.787313 14 O dxz
339 -0.745055 13 O s 368 0.729981 14 O s
377 -0.698131 14 O dxy 194 0.690041 8 C s
Vector 361 Occ=0.000000D+00 E= 7.178064D+00
MO Center= -5.9D-01, -2.1D+00, 2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.571134 12 N s 281 1.503845 11 C s
314 -1.487878 12 N s 312 -1.365956 12 N py
256 1.252234 10 C s 254 -1.056544 10 C py
39 -0.985812 2 N s 99 0.983336 4 C py
377 -0.983598 14 O dxy 383 0.954332 14 O dxy
Vector 362 Occ=0.000000D+00 E= 7.182177D+00
MO Center= -9.9D-01, 1.7D+00, -1.4D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.341188 4 C s 39 2.301869 2 N s
283 1.854852 11 C py 43 1.635114 2 N s
252 1.549283 10 C s 100 1.512392 4 C pz
42 1.283819 2 N pz 41 -1.187346 2 N py
80 -1.055997 3 O dyz 57 1.011032 2 N dyz
Vector 363 Occ=0.000000D+00 E= 7.275596D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.365218 6 C s 155 -2.022982 6 C s
211 -1.750610 8 C dyy 223 1.602017 9 O s
209 1.346020 8 C dxy 151 1.276662 6 C s
256 -1.259517 10 C s 200 -1.184735 8 C py
210 1.153594 8 C dxz 101 -1.142298 4 C s
Vector 364 Occ=0.000000D+00 E= 7.285695D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.968960 9 O s 252 -4.067893 10 C s
155 -2.991620 6 C s 195 -2.964565 8 C px
208 -2.646345 8 C dxx 194 2.359954 8 C s
224 -2.211523 9 O px 126 2.196684 5 C s
196 2.095086 8 C py 225 1.980436 9 O py
Vector 365 Occ=0.000000D+00 E= 7.382369D+00
MO Center= -9.4D-01, 2.3D+00, -1.5D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.537610 3 O s 10 2.834155 1 O s
43 2.473004 2 N s 198 2.281164 8 C s
256 -2.174389 10 C s 70 -1.738930 3 O py
39 -1.626505 2 N s 281 -1.571045 11 C s
101 1.438661 4 C s 35 -1.398141 2 N s
Vector 366 Occ=0.000000D+00 E= 7.385219D+00
MO Center= -5.3D-01, -2.5D+00, 4.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.217731 14 O s 339 3.050843 13 O s
314 2.784243 12 N s 155 2.237293 6 C s
126 -1.929936 5 C s 312 1.873314 12 N py
198 -1.578410 8 C s 194 -1.539884 8 C s
310 -1.443217 12 N s 306 -1.361269 12 N s
Vector 367 Occ=0.000000D+00 E= 7.430991D+00
MO Center= -5.8D-01, -2.1D+00, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.918640 13 O s 368 -3.880198 14 O s
313 -2.657790 12 N pz 311 -2.417732 12 N px
68 1.694478 3 O s 10 -1.284522 1 O s
41 -1.214246 2 N py 252 1.200483 10 C s
342 -1.180371 13 O pz 369 -1.157029 14 O px
Vector 368 Occ=0.000000D+00 E= 7.450409D+00
MO Center= -1.0D+00, 1.6D+00, -1.6D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.068192 1 O s 68 -4.040803 3 O s
99 -3.453228 4 C py 41 3.431852 2 N py
281 -3.101060 11 C s 97 2.630088 4 C s
42 2.592196 2 N pz 283 -2.428766 11 C py
13 1.771301 1 O pz 155 1.746839 6 C s
Vector 369 Occ=0.000000D+00 E= 8.567295D+00
MO Center= -3.9D-01, 1.3D-01, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.404158 11 C s 281 3.441246 11 C s
93 3.338644 4 C s 97 3.353976 4 C s
248 2.852688 10 C s 43 -2.432993 2 N s
252 2.426469 10 C s 289 -2.307216 11 C dxx
294 -2.309965 11 C dzz 292 -2.232897 11 C dyy
Vector 370 Occ=0.000000D+00 E= 8.647882D+00
MO Center= 7.5D-01, 1.2D+00, 9.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.842535 5 C s 151 4.443655 6 C s
155 4.058691 6 C s 126 3.527463 5 C s
159 -2.461509 6 C s 101 2.442307 4 C s
137 -2.149670 5 C dyy 139 -2.143644 5 C dzz
168 -2.148613 6 C dzz 134 -2.132286 5 C dxx
Vector 371 Occ=0.000000D+00 E= 8.798579D+00
MO Center= -4.1D-02, 1.5D-01, 1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.725830 4 C s 252 -5.717579 10 C s
248 -4.270080 10 C s 93 4.120195 4 C s
314 3.155510 12 N s 43 -2.415565 2 N s
260 2.186737 10 C dxx 265 2.188532 10 C dzz
263 2.176639 10 C dyy 105 -2.142067 4 C dxx
Vector 372 Occ=0.000000D+00 E= 8.850390D+00
MO Center= 1.4D+00, -3.2D-01, 8.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.598512 8 C s 190 5.731071 8 C s
198 -3.183390 8 C s 202 -2.951904 8 C dxx
205 -2.931672 8 C dyy 207 -2.920664 8 C dzz
159 -2.667707 6 C s 208 -2.645176 8 C dxx
211 -2.534432 8 C dyy 213 -2.536550 8 C dzz
Vector 373 Occ=0.000000D+00 E= 8.948809D+00
MO Center= 7.8D-01, 8.9D-01, 8.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.178194 6 C s 126 -6.437902 5 C s
159 -4.755464 6 C s 194 -3.631823 8 C s
151 3.548356 6 C s 122 -3.296625 5 C s
256 2.438087 10 C s 281 2.325857 11 C s
101 2.226818 4 C s 169 -2.181863 6 C dxx
Vector 374 Occ=0.000000D+00 E= 9.015687D+00
MO Center= -2.2D-01, 2.3D-01, -7.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.400903 11 C s 97 -8.319988 4 C s
252 -6.948443 10 C s 126 4.342061 5 C s
277 3.468833 11 C s 155 -3.326210 6 C s
43 2.927079 2 N s 93 -2.836566 4 C s
248 -2.778083 10 C s 194 2.744547 8 C s
Vector 375 Occ=0.000000D+00 E= 1.270625D+01
MO Center= -7.5D-01, 9.0D-01, -8.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.074889 2 N s 35 5.856567 2 N s
306 -3.603919 12 N s 310 -3.614765 12 N s
47 -2.770096 2 N dxx 50 -2.749346 2 N dyy
52 -2.760166 2 N dzz 198 2.294096 8 C s
53 -2.256524 2 N dxx 56 -2.253826 2 N dyy
Vector 376 Occ=0.000000D+00 E= 1.271728D+01
MO Center= -5.0D-01, -1.1D+00, -3.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.228350 12 N s 306 5.805874 12 N s
39 4.110130 2 N s 35 3.510309 2 N s
318 -2.756237 12 N dxx 321 -2.767279 12 N dyy
323 -2.757459 12 N dzz 256 2.502487 10 C s
324 -2.293425 12 N dxx 327 -2.290214 12 N dyy
Vector 377 Occ=0.000000D+00 E= 1.779204D+01
MO Center= 1.6D-01, -1.1D+00, 8.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.708537 12 N s 223 -4.409142 9 O s
219 -4.178626 9 O s 364 3.948434 14 O s
43 -3.781798 2 N s 368 3.522097 14 O s
335 3.245611 13 O s 339 3.259512 13 O s
6 -2.849439 1 O s 343 -2.766861 13 O s
Vector 378 Occ=0.000000D+00 E= 1.781281D+01
MO Center= 5.9D-01, -1.8D+00, 6.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.086190 12 N s 223 5.112392 9 O s
219 4.773255 9 O s 364 3.932403 14 O s
335 3.796448 13 O s 368 3.771390 14 O s
339 3.477596 13 O s 43 3.233668 2 N s
372 -3.196780 14 O s 343 -3.022476 13 O s
Vector 379 Occ=0.000000D+00 E= 1.783689D+01
MO Center= -1.1D-01, 1.2D+00, -9.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.129922 2 N s 101 -5.167192 4 C s
6 4.795881 1 O s 10 4.644180 1 O s
159 4.400779 6 C s 223 -4.358997 9 O s
64 4.038745 3 O s 219 -4.010299 9 O s
68 3.886299 3 O s 72 -3.838495 3 O s
Vector 380 Occ=0.000000D+00 E= 1.801314D+01
MO Center= -8.3D-01, 7.2D-01, -8.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.342373 3 O s 14 -5.215668 1 O s
68 -5.199012 3 O s 64 -4.562952 3 O s
10 4.460103 1 O s 343 4.288397 13 O s
6 3.920321 1 O s 159 -3.879845 6 C s
372 -3.858610 14 O s 45 -3.719524 2 N py
Vector 381 Occ=0.000000D+00 E= 1.803529D+01
MO Center= -6.5D-01, -9.9D-01, -1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.685124 13 O s 372 -5.859258 14 O s
339 -5.246171 13 O s 72 -4.983463 3 O s
368 4.624523 14 O s 335 -4.468975 13 O s
14 4.374353 1 O s 364 3.994618 14 O s
68 3.954981 3 O s 198 -3.864192 8 C s
Vector 382 Occ=0.000000D+00 E= 3.489959D+01
MO Center= 7.1D-01, 6.6D-01, 7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.439761 4 C s 159 -4.458387 6 C s
155 4.297196 6 C s 151 3.669961 6 C s
314 -3.509213 12 N s 126 3.394339 5 C s
194 3.313186 8 C s 122 3.152313 5 C s
147 -2.707551 6 C s 43 -2.625698 2 N s
Vector 383 Occ=0.000000D+00 E= 3.563151D+01
MO Center= 2.7D-01, -3.3D-01, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.005654 8 C s 281 -5.016978 11 C s
277 -4.940369 11 C s 252 -3.421941 10 C s
273 3.168978 11 C s 190 2.944695 8 C s
198 -2.739828 8 C s 186 -2.681420 8 C s
211 -2.252003 8 C dyy 208 -2.077661 8 C dxx
Vector 384 Occ=0.000000D+00 E= 3.572999D+01
MO Center= 5.5D-01, 6.2D-01, 5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.992361 8 C s 126 -5.286713 5 C s
198 -4.695958 8 C s 122 -3.902279 5 C s
281 3.274934 11 C s 190 3.057483 8 C s
118 2.969015 5 C s 130 2.947761 5 C s
252 -2.833478 10 C s 159 -2.791859 6 C s
Vector 385 Occ=0.000000D+00 E= 3.586295D+01
MO Center= 8.5D-01, 4.3D-01, 8.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.980415 6 C s 159 -5.425253 6 C s
126 -5.038115 5 C s 252 -4.680265 10 C s
151 3.684670 6 C s 194 -3.433869 8 C s
147 -3.342245 6 C s 248 -3.162514 10 C s
101 2.773102 4 C s 169 -2.667994 6 C dxx
Vector 386 Occ=0.000000D+00 E= 3.613303D+01
MO Center= -1.9D-01, 5.8D-01, -6.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.437747 4 C s 252 -5.104935 10 C s
93 4.831316 4 C s 89 -3.705464 4 C s
248 -3.216390 10 C s 43 -3.200345 2 N s
111 -2.568300 4 C dxx 116 -2.467168 4 C dzz
114 -2.361218 4 C dyy 244 2.340143 10 C s
Vector 387 Occ=0.000000D+00 E= 3.646385D+01
MO Center= 3.1D-03, 3.1D-01, 1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.273574 11 C s 97 -6.846208 4 C s
252 -6.539291 10 C s 126 4.502977 5 C s
248 -3.411095 10 C s 277 3.383408 11 C s
194 3.322212 8 C s 155 -3.147757 6 C s
122 3.067964 5 C s 93 -2.841200 4 C s
Vector 388 Occ=0.000000D+00 E= 5.107756D+01
MO Center= -6.8D-01, 2.8D-01, -6.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.278598 2 N s 310 -5.224744 12 N s
35 4.239321 2 N s 306 -3.534626 12 N s
31 -3.456984 2 N s 198 2.921823 8 C s
302 2.884619 12 N s 256 -2.637268 10 C s
53 -2.113362 2 N dxx 58 -2.092770 2 N dzz
Vector 389 Occ=0.000000D+00 E= 5.116492D+01
MO Center= -5.8D-01, -5.2D-01, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.495581 12 N s 39 5.685105 2 N s
306 4.180789 12 N s 35 3.459420 2 N s
302 -3.462419 12 N s 31 -2.889829 2 N s
256 2.584172 10 C s 327 -2.205900 12 N dyy
324 -2.126578 12 N dxx 329 -2.076066 12 N dzz
Vector 390 Occ=0.000000D+00 E= 6.750548D+01
MO Center= -3.9D-01, -1.5D+00, -3.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.454622 12 N s 368 4.468796 14 O s
43 -3.887703 2 N s 339 3.545008 13 O s
372 -3.553456 14 O s 364 3.332104 14 O s
343 -3.168666 13 O s 223 -2.977851 9 O s
256 -2.769291 10 C s 360 -2.767298 14 O s
Vector 391 Occ=0.000000D+00 E= 6.753843D+01
MO Center= 1.3D+00, -1.4D+00, 7.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.458666 9 O s 314 5.492067 12 N s
219 4.019984 9 O s 43 3.575413 2 N s
198 3.457853 8 C s 215 -3.446629 9 O s
343 -3.012386 13 O s 339 2.953105 13 O s
368 2.563734 14 O s 155 -2.407506 6 C s
Vector 392 Occ=0.000000D+00 E= 6.771771D+01
MO Center= -3.6D-01, 1.1D+00, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.140436 2 N s 101 -5.639032 4 C s
10 4.933654 1 O s 159 4.734125 6 C s
14 -4.119077 1 O s 72 -3.899799 3 O s
223 -3.905549 9 O s 68 3.752493 3 O s
6 3.450479 1 O s 103 -3.285388 4 C py
Vector 393 Occ=0.000000D+00 E= 6.834851D+01
MO Center= -7.4D-01, 4.0D-01, -6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.941951 3 O s 343 5.348848 13 O s
14 -5.314555 1 O s 68 -5.275559 3 O s
159 -4.739035 6 C s 372 -4.697968 14 O s
339 -4.141105 13 O s 10 4.114770 1 O s
45 -4.007839 2 N py 368 3.583036 14 O s
Vector 394 Occ=0.000000D+00 E= 6.846420D+01
MO Center= -6.3D-01, -5.8D-01, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.282792 13 O s 72 -6.235754 3 O s
372 -6.204381 14 O s 14 5.304556 1 O s
339 -5.295700 13 O s 68 4.578545 3 O s
368 4.428113 14 O s 198 -4.395404 8 C s
317 -4.178809 12 N pz 45 4.113894 2 N py
center of mass
--------------
x = -0.02018570 y = -0.03949714 z = -0.03006721
moments of inertia (a.u.)
------------------
3427.544052890387 284.747512989637 -631.055904168183
284.747512989637 1644.872615679805 825.816882681661
-631.055904168183 825.816882681661 3409.271058738230
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.543996 0.060190 0.060190 0.423615
1 0 1 0 1.225044 0.520535 0.520535 0.183973
1 0 0 1 0.825442 0.400575 0.400575 0.024293
2 2 0 0 -55.864279 -235.271689 -235.271689 414.679099
2 1 1 0 2.725932 69.419769 69.419769 -136.113606
2 1 0 1 -3.050615 -163.180034 -163.180034 323.309454
2 0 2 0 -63.187059 -689.049341 -689.049341 1314.911623
2 0 1 1 8.054271 205.796129 205.796129 -403.537987
2 0 0 2 -56.448086 -240.387934 -240.387934 424.327782
Line search:
step= 1.00 grad=-1.2D-06 hess= 1.7D-07 energy= -714.572681 mode=accept
new step= 1.00 predicted energy= -714.572681
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 8
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.41120847 1.58657796 -2.33656158
2 N 7.0000 -0.90850989 2.11808880 -1.37044150
3 O 8.0000 -0.70706228 3.30591509 -1.21983959
4 C 6.0000 -0.51770672 1.24370000 -0.27565285
5 C 6.0000 0.35830272 1.73756910 0.78400443
6 C 6.0000 1.30676171 0.90943486 1.24548725
7 H 1.0000 2.08796227 1.24949622 1.91188749
8 C 6.0000 1.44470985 -0.50931623 0.79621302
9 O 8.0000 2.37157723 -1.20278764 1.09073440
10 C 6.0000 0.18199847 -1.03890984 0.08966739
11 C 6.0000 -0.56311421 -0.07108765 -0.37112262
12 N 7.0000 -0.34404521 -2.35506045 0.46475906
13 O 8.0000 0.16846008 -2.91181456 1.40675409
14 O 8.0000 -1.25743195 -2.76686640 -0.21698281
15 H 1.0000 0.32370315 2.79012265 1.03632896
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 749.9076881481
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.4236153274 0.1839731026 0.0242928853
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 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 : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37798E-06
Largest S eigenvalue : 5.55436E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.38D-06 1.64D-06 5.55D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Time after variat. SCF: 3666.3
Time prior to 1st pass: 3666.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250246
Stack Space remaining (MW): 62.26 62256748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -714.5726820591 -1.46D+03 5.85D-06 8.29D-07 3698.2
d= 0,ls=0.0,diis 2 -714.5726814045 6.55D-07 4.44D-06 7.44D-06 3730.4
Total DFT energy = -714.572681404501
One electron energy = -2462.093505061958
Coulomb energy = 1086.684311742509
Exchange-Corr. energy = -89.071176233119
Nuclear repulsion energy = 749.907688148067
Numeric. integr. density = 92.000005319826
Total iterative time = 64.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.928408D+01
MO Center= -7.1D-01, 3.3D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552764 3 O s 60 0.464464 3 O s
72 -0.049951 3 O s 68 0.037847 3 O s
43 0.036850 2 N s 101 -0.034778 4 C s
159 0.031019 6 C s
Vector 2 Occ=2.000000D+00 E=-1.928238D+01
MO Center= -1.4D+00, 1.6D+00, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552756 1 O s 2 0.464503 1 O s
14 -0.041631 1 O s 10 0.036442 1 O s
43 0.032273 2 N s
Vector 3 Occ=2.000000D+00 E=-1.927788D+01
MO Center= 1.7D-01, -2.9D+00, 1.4D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552737 13 O s 331 0.464464 13 O s
343 -0.047767 13 O s 339 0.037386 13 O s
314 0.036095 12 N s
Vector 4 Occ=2.000000D+00 E=-1.927777D+01
MO Center= 2.4D+00, -1.2D+00, 1.1D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552724 9 O s 215 0.464528 9 O s
223 0.037663 9 O s
Vector 5 Occ=2.000000D+00 E=-1.927556D+01
MO Center= -1.3D+00, -2.8D+00, -2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552756 14 O s 360 0.464513 14 O s
372 -0.041722 14 O s 368 0.035709 14 O s
314 0.026702 12 N s
Vector 6 Occ=2.000000D+00 E=-1.467093D+01
MO Center= -9.1D-01, 2.1D+00, -1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559289 2 N s 31 0.459266 2 N s
39 0.043282 2 N s
Vector 7 Occ=2.000000D+00 E=-1.466719D+01
MO Center= -3.4D-01, -2.4D+00, 4.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.559293 12 N s 302 0.459266 12 N s
310 0.042825 12 N s
Vector 8 Occ=2.000000D+00 E=-1.039453D+01
MO Center= 1.4D+00, -5.1D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565139 8 C s 186 0.455170 8 C s
194 0.054965 8 C s 190 0.025056 8 C s
Vector 9 Occ=2.000000D+00 E=-1.035904D+01
MO Center= -5.2D-01, 1.2D+00, -2.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564815 4 C s 89 0.454446 4 C s
97 0.063119 4 C s 93 0.031153 4 C s
Vector 10 Occ=2.000000D+00 E=-1.035374D+01
MO Center= 1.8D-01, -1.0D+00, 8.8D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.564242 10 C s 244 0.454094 10 C s
252 0.053831 10 C s 272 0.031416 11 C s
248 0.030891 10 C s 273 0.025373 11 C s
Vector 11 Occ=2.000000D+00 E=-1.034330D+01
MO Center= -5.6D-01, -7.3D-02, -3.7D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.563817 11 C s 273 0.453862 11 C s
281 0.053863 11 C s 277 0.035588 11 C s
243 -0.031686 10 C s 159 -0.029144 6 C s
244 -0.025470 10 C s
Vector 12 Occ=2.000000D+00 E=-1.032207D+01
MO Center= 3.6D-01, 1.7D+00, 7.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564813 5 C s 118 0.454723 5 C s
126 0.046212 5 C s 122 0.030964 5 C s
198 0.026044 8 C s
Vector 13 Occ=2.000000D+00 E=-1.030762D+01
MO Center= 1.3D+00, 9.1D-01, 1.2D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564799 6 C s 147 0.454772 6 C s
155 0.048939 6 C s 159 -0.036854 6 C s
101 0.028891 4 C s 151 0.028392 6 C s
Vector 14 Occ=2.000000D+00 E=-1.317066D+00
MO Center= -9.8D-01, 2.3D+00, -1.6D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.400581 2 N s 6 0.262887 1 O s
64 0.263773 3 O s 10 0.145644 1 O s
68 0.145288 3 O s 31 -0.140813 2 N s
39 0.123440 2 N s 30 -0.093409 2 N s
2 -0.090199 1 O s 60 -0.090471 3 O s
Vector 15 Occ=2.000000D+00 E=-1.312476D+00
MO Center= -4.3D-01, -2.6D+00, 5.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.402144 12 N s 335 0.268010 13 O s
364 0.260044 14 O s 339 0.144199 13 O s
368 0.141771 14 O s 302 -0.140953 12 N s
310 0.122831 12 N s 301 -0.093509 12 N s
331 -0.091700 13 O s 360 -0.089081 14 O s
Vector 16 Occ=2.000000D+00 E=-1.156670D+00
MO Center= 2.0D+00, -1.0D+00, 9.8D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.472502 9 O s 223 0.298718 9 O s
190 0.222219 8 C s 215 -0.160790 9 O s
214 -0.104337 9 O s 186 -0.097471 8 C s
220 -0.089478 9 O px 194 0.088198 8 C s
191 0.077693 8 C px 364 -0.069293 14 O s
Vector 17 Occ=2.000000D+00 E=-1.139571D+00
MO Center= -1.0D+00, 2.3D+00, -1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.354101 1 O s 64 -0.354998 3 O s
68 -0.242066 3 O s 10 0.239632 1 O s
37 -0.172609 2 N py 2 -0.120123 1 O s
60 0.120535 3 O s 33 -0.118792 2 N py
38 -0.112144 2 N pz 66 0.086836 3 O py
Vector 18 Occ=2.000000D+00 E=-1.134356D+00
MO Center= -4.0D-01, -2.6D+00, 5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.351800 13 O s 364 -0.350669 14 O s
339 0.230306 13 O s 368 -0.227413 14 O s
309 0.162631 12 N pz 307 0.141295 12 N px
331 -0.118989 13 O s 360 0.118572 14 O s
305 0.112220 12 N pz 303 0.097528 12 N px
Vector 19 Occ=2.000000D+00 E=-9.835373D-01
MO Center= -3.7D-02, 4.7D-01, 4.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.276316 4 C s 277 0.263841 11 C s
248 0.206954 10 C s 122 0.190742 5 C s
151 0.125503 6 C s 89 -0.099997 4 C s
273 -0.096721 11 C s 190 0.090165 8 C s
223 -0.085943 9 O s 219 -0.082384 9 O s
Vector 20 Occ=2.000000D+00 E=-9.001404D-01
MO Center= -1.6D-01, -2.8D-01, 2.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.320103 10 C s 93 -0.208881 4 C s
122 -0.153287 5 C s 308 0.133694 12 N py
364 -0.117701 14 O s 244 -0.114904 10 C s
306 0.114093 12 N s 314 -0.114013 12 N s
335 -0.106881 13 O s 198 0.094920 8 C s
Vector 21 Occ=2.000000D+00 E=-8.630399D-01
MO Center= 4.0D-01, 1.1D+00, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.319295 6 C s 122 0.219071 5 C s
93 -0.166455 4 C s 277 -0.135857 11 C s
35 -0.125966 2 N s 190 0.120022 8 C s
147 -0.117237 6 C s 6 0.115191 1 O s
155 0.111320 6 C s 43 0.105623 2 N s
Vector 22 Occ=2.000000D+00 E=-7.882905D-01
MO Center= -3.0D-01, -3.3D-01, -2.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.256654 11 C s 306 -0.215534 12 N s
250 0.154136 10 C py 335 0.152110 13 O s
35 -0.150239 2 N s 308 -0.142883 12 N py
364 0.137303 14 O s 95 -0.134062 4 C py
339 0.132919 13 O s 314 0.129744 12 N s
Vector 23 Occ=2.000000D+00 E=-7.436622D-01
MO Center= 3.8D-01, 6.9D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.263531 8 C s 122 -0.228575 5 C s
35 0.193101 2 N s 219 -0.147127 9 O s
151 0.136467 6 C s 6 -0.133807 1 O s
223 -0.126230 9 O s 10 -0.114700 1 O s
64 -0.112833 3 O s 126 -0.113201 5 C s
Vector 24 Occ=2.000000D+00 E=-6.737996D-01
MO Center= 2.1D-01, 4.8D-02, 3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.195260 12 N s 248 -0.177963 10 C s
151 0.176210 6 C s 122 -0.172098 5 C s
364 -0.143772 14 O s 256 0.141614 10 C s
368 -0.136824 14 O s 95 -0.135014 4 C py
277 0.130829 11 C s 335 -0.124325 13 O s
Vector 25 Occ=2.000000D+00 E=-6.602552D-01
MO Center= 3.2D-01, 9.2D-02, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.238826 8 C s 277 -0.166494 11 C s
93 0.162006 4 C s 35 -0.154257 2 N s
249 0.146655 10 C px 279 0.135070 11 C py
223 -0.127875 9 O s 219 -0.124584 9 O s
151 -0.122207 6 C s 6 0.119337 1 O s
Vector 26 Occ=2.000000D+00 E=-6.255055D-01
MO Center= -7.1D-01, 1.2D+00, -9.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.217311 3 O s 64 0.201575 3 O s
6 0.191940 1 O s 10 0.188605 1 O s
35 -0.186243 2 N s 38 0.146961 2 N pz
66 0.136445 3 O py 8 -0.131218 1 O py
339 0.128049 13 O s 335 0.126626 13 O s
Vector 27 Occ=2.000000D+00 E=-6.123238D-01
MO Center= -5.2D-01, -1.3D+00, -3.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.202360 14 O s 364 0.196368 14 O s
339 0.148132 13 O s 306 -0.145056 12 N s
367 -0.141974 14 O pz 335 0.139310 13 O s
307 0.131070 12 N px 308 0.131658 12 N py
336 0.128671 13 O px 256 -0.122445 10 C s
Vector 28 Occ=2.000000D+00 E=-6.045987D-01
MO Center= -7.8D-01, 1.5D+00, -1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.274300 2 N px 32 0.173548 2 N px
40 0.168582 2 N px 7 0.149555 1 O px
65 0.149613 3 O px 198 0.138214 8 C s
38 -0.122833 2 N pz 287 0.114761 11 C py
69 0.108002 3 O px 11 0.107309 1 O px
Vector 29 Occ=2.000000D+00 E=-5.991778D-01
MO Center= -3.2D-01, -1.1D+00, 1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.397976 6 C s 101 -0.269733 4 C s
308 -0.191718 12 N py 252 0.164210 10 C s
256 -0.164664 10 C s 103 -0.145627 4 C py
307 0.136687 12 N px 309 -0.135706 12 N pz
36 -0.128381 2 N px 338 -0.127264 13 O pz
Vector 30 Occ=2.000000D+00 E=-5.838772D-01
MO Center= -2.1D-01, 1.9D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.217099 8 C s 309 -0.167528 12 N pz
68 -0.164483 3 O s 10 0.150143 1 O s
37 0.142455 2 N py 64 -0.139869 3 O s
130 -0.137880 5 C s 66 -0.136036 3 O py
6 0.129705 1 O s 339 0.128912 13 O s
Vector 31 Occ=2.000000D+00 E=-5.670745D-01
MO Center= -5.8D-01, -6.7D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.274157 6 C s 339 0.196025 13 O s
101 -0.189193 4 C s 368 -0.186793 14 O s
335 0.167276 13 O s 10 -0.165681 1 O s
364 -0.157168 14 O s 309 -0.149527 12 N pz
68 0.145097 3 O s 66 0.134976 3 O py
Vector 32 Occ=2.000000D+00 E=-5.534742D-01
MO Center= 3.8D-01, -9.3D-02, 4.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.139103 9 O py 124 0.129432 5 C py
307 0.123680 12 N px 159 -0.119106 6 C s
368 0.116794 14 O s 256 0.114508 10 C s
152 0.108268 6 C px 10 -0.106928 1 O s
123 -0.107267 5 C px 219 -0.106469 9 O s
Vector 33 Occ=2.000000D+00 E=-5.492937D-01
MO Center= 8.7D-01, 1.5D-01, 5.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.180245 9 O px 219 0.176531 9 O s
223 0.174562 9 O s 192 0.137029 8 C py
216 0.126361 9 O px 224 0.123270 9 O px
124 -0.119969 5 C py 101 -0.106049 4 C s
190 -0.101719 8 C s 389 -0.101086 15 H s
Vector 34 Occ=2.000000D+00 E=-5.099985D-01
MO Center= 1.4D+00, -1.5D-01, 9.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.189961 8 C px 223 -0.169227 9 O s
221 0.166467 9 O py 222 -0.154030 9 O pz
124 -0.128134 5 C py 187 0.124907 8 C px
219 -0.120874 9 O s 154 -0.119461 6 C pz
217 0.115256 9 O py 226 -0.114370 9 O pz
Vector 35 Occ=2.000000D+00 E=-4.906210D-01
MO Center= 1.5D+00, -3.8D-01, 7.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.205406 8 C pz 220 -0.190986 9 O px
222 0.174779 9 O pz 226 0.148142 9 O pz
152 -0.139180 6 C px 224 -0.136193 9 O px
189 0.131910 8 C pz 216 -0.130268 9 O px
197 0.123135 8 C pz 218 0.114596 9 O pz
Vector 36 Occ=2.000000D+00 E=-4.772411D-01
MO Center= 9.2D-01, 1.1D+00, 9.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.166619 7 H s 192 -0.143800 8 C py
389 -0.133508 15 H s 175 0.126817 7 H s
124 -0.124184 5 C py 154 0.118912 6 C pz
256 -0.117879 10 C s 93 0.113939 4 C s
220 -0.108981 9 O px 125 -0.106425 5 C pz
Vector 37 Occ=2.000000D+00 E=-4.290318D-01
MO Center= 3.1D-01, 2.6D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.331058 8 C s 130 -0.218218 5 C s
101 0.189258 4 C s 222 0.185562 9 O pz
94 0.166582 4 C px 159 -0.167030 6 C s
226 0.155955 9 O pz 98 0.154202 4 C px
280 -0.139416 11 C pz 102 0.138078 4 C px
Vector 38 Occ=2.000000D+00 E=-3.771017D-01
MO Center= -4.8D-01, 1.3D+00, -6.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.235794 3 O pz 71 0.216825 3 O pz
63 0.160803 3 O pz 9 0.142083 1 O pz
65 0.141409 3 O px 69 0.128850 3 O px
97 -0.122603 4 C s 280 0.117914 11 C pz
336 0.115078 13 O px 13 0.110265 1 O pz
Vector 39 Occ=2.000000D+00 E=-3.736676D-01
MO Center= 1.0D-01, -1.6D+00, 3.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.245762 14 O py 370 0.220709 14 O py
252 -0.214932 10 C s 256 -0.213017 10 C s
159 0.184519 6 C s 221 -0.174964 9 O py
362 0.168718 14 O py 225 -0.153581 9 O py
257 -0.151499 10 C px 281 0.148163 11 C s
Vector 40 Occ=2.000000D+00 E=-3.712643D-01
MO Center= -7.2D-01, 1.7D+00, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.252416 1 O px 11 0.221074 1 O px
65 -0.222090 3 O px 69 -0.198346 3 O px
67 0.179731 3 O pz 3 0.170004 1 O px
71 0.160515 3 O pz 61 -0.148659 3 O px
63 0.121308 3 O pz 283 0.098887 11 C py
Vector 41 Occ=2.000000D+00 E=-3.645496D-01
MO Center= -4.7D-01, -5.7D-01, -1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.163168 14 O pz 336 0.159967 13 O px
281 0.155050 11 C s 371 0.144604 14 O pz
340 0.137487 13 O px 9 -0.126773 1 O pz
159 0.125578 6 C s 337 -0.124708 13 O py
365 -0.125100 14 O px 8 0.120966 1 O py
Vector 42 Occ=2.000000D+00 E=-3.618294D-01
MO Center= -7.2D-01, -5.9D-01, -5.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.309463 8 C s 8 0.206765 1 O py
130 -0.202077 5 C s 337 0.201450 13 O py
12 0.189966 1 O py 341 0.181788 13 O py
365 0.171791 14 O px 9 -0.152996 1 O pz
369 0.146086 14 O px 4 0.140399 1 O py
Vector 43 Occ=2.000000D+00 E=-3.529548D-01
MO Center= -4.7D-01, 2.6D-01, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.238229 3 O pz 71 0.218497 3 O pz
8 0.208863 1 O py 336 -0.203812 13 O px
12 0.180892 1 O py 340 -0.177354 13 O px
63 0.161746 3 O pz 4 0.142640 1 O py
337 -0.140084 13 O py 332 -0.138402 13 O px
Vector 44 Occ=2.000000D+00 E=-3.491322D-01
MO Center= 3.7D-01, -1.5D-01, 2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.185543 9 O py 225 0.163976 9 O py
125 0.139417 5 C pz 8 0.138538 1 O py
154 0.130817 6 C pz 12 0.125980 1 O py
366 0.126585 14 O py 217 0.125076 9 O py
278 0.117699 11 C px 336 0.111533 13 O px
Vector 45 Occ=2.000000D+00 E=-3.407059D-01
MO Center= -4.2D-01, -1.5D+00, 9.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.242389 14 O py 370 0.228294 14 O py
367 -0.194187 14 O pz 371 -0.169877 14 O pz
256 -0.163376 10 C s 362 0.163407 14 O py
257 -0.159045 10 C px 341 -0.133386 13 O py
363 -0.132283 14 O pz 337 -0.128147 13 O py
Vector 46 Occ=2.000000D+00 E=-3.111508D-01
MO Center= 4.6D-01, -6.6D-02, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.188856 9 O pz 226 0.168045 9 O pz
94 -0.154855 4 C px 278 -0.149110 11 C px
249 0.134792 10 C px 218 0.127593 9 O pz
98 -0.124148 4 C px 282 -0.119140 11 C px
96 0.116197 4 C pz 100 0.111587 4 C pz
Vector 47 Occ=0.000000D+00 E=-1.927193D-01
MO Center= 7.8D-02, 2.8D-02, 1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.263566 6 C s 314 -0.235674 12 N s
278 -0.196742 11 C px 101 -0.194771 4 C s
281 0.191280 11 C s 282 -0.189368 11 C px
198 -0.159885 8 C s 280 -0.150488 11 C pz
43 -0.139126 2 N s 284 -0.137489 11 C pz
Vector 48 Occ=0.000000D+00 E=-1.176017D-01
MO Center= -6.3D-01, 5.7D-01, -7.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.354493 6 C s 40 -0.266120 2 N px
36 -0.242511 2 N px 257 -0.242229 10 C px
256 -0.238703 10 C s 69 0.198054 3 O px
11 0.197064 1 O px 284 -0.191547 11 C pz
198 0.188193 8 C s 65 0.177534 3 O px
Vector 49 Occ=0.000000D+00 E=-1.125964D-01
MO Center= 1.9D-01, -5.5D-01, 3.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.492694 8 C s 256 -0.390847 10 C s
159 0.359421 6 C s 130 -0.301173 5 C s
257 -0.229482 10 C px 131 -0.202734 5 C px
259 -0.202068 10 C pz 197 -0.196235 8 C pz
252 -0.189677 10 C s 129 0.172851 5 C pz
Vector 50 Occ=0.000000D+00 E=-4.514371D-02
MO Center= 6.6D-02, -5.1D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.279601 5 C px 255 -0.278496 10 C pz
259 -0.268875 10 C pz 43 0.243483 2 N s
133 -0.235147 5 C pz 159 0.227185 6 C s
162 0.223619 6 C pz 127 0.220980 5 C px
104 0.217469 4 C pz 311 -0.215681 12 N px
Vector 51 Occ=0.000000D+00 E=-3.553206D-02
MO Center= 3.9D-01, 6.2D-01, 2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.366446 8 C s 101 1.043955 4 C s
159 -0.954281 6 C s 130 -0.894486 5 C s
102 0.718414 4 C px 259 -0.686393 10 C pz
256 -0.649242 10 C s 314 0.615862 12 N s
257 -0.466531 10 C px 178 0.457851 7 H s
Vector 52 Occ=0.000000D+00 E=-1.051176D-02
MO Center= 1.0D+00, 2.3D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.365485 15 H s 178 1.965962 7 H s
132 -1.759410 5 C py 43 -1.397148 2 N s
160 -1.045319 6 C px 104 -0.976537 4 C pz
103 0.948630 4 C py 162 -0.932107 6 C pz
102 -0.782598 4 C px 130 -0.698136 5 C s
Vector 53 Occ=0.000000D+00 E= 1.512470D-02
MO Center= 6.1D-01, 7.6D-01, 5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.526145 2 N s 101 -2.430680 4 C s
103 -2.431488 4 C py 314 2.177017 12 N s
178 2.112537 7 H s 130 -1.896131 5 C s
104 1.343343 4 C pz 285 -1.270674 11 C s
72 -1.127073 3 O s 257 1.114655 10 C px
Vector 54 Occ=0.000000D+00 E= 1.686152D-02
MO Center= 8.7D-01, 8.4D-01, 6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.254880 6 C s 101 -3.771959 4 C s
391 -2.919657 15 H s 103 -2.791190 4 C py
178 2.793286 7 H s 132 2.737050 5 C py
314 -2.136934 12 N s 160 -1.999593 6 C px
162 -1.873290 6 C pz 43 1.861248 2 N s
Vector 55 Occ=0.000000D+00 E= 2.610532D-02
MO Center= 6.6D-01, 1.2D+00, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -3.597845 15 H s 178 3.481867 7 H s
159 3.144202 6 C s 132 2.718952 5 C py
256 -2.556787 10 C s 257 -2.385671 10 C px
198 2.333791 8 C s 160 -2.243329 6 C px
161 -1.518448 6 C py 43 -1.501553 2 N s
Vector 56 Occ=0.000000D+00 E= 3.844704D-02
MO Center= 3.4D-01, 8.5D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.537285 5 C pz 161 -1.403274 6 C py
199 -1.299031 8 C px 256 -1.263100 10 C s
101 1.205257 4 C s 257 -1.163711 10 C px
198 1.086048 8 C s 14 0.950695 1 O s
72 0.823361 3 O s 372 -0.779190 14 O s
Vector 57 Occ=0.000000D+00 E= 5.402458D-02
MO Center= 2.9D-02, -1.6D-01, 3.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.084320 8 C s 130 -9.082752 5 C s
258 -4.749391 10 C py 256 -3.443615 10 C s
103 -3.420750 4 C py 104 3.308674 4 C pz
287 3.320792 11 C py 43 3.119567 2 N s
161 3.043561 6 C py 102 2.767541 4 C px
Vector 58 Occ=0.000000D+00 E= 5.520270D-02
MO Center= -6.1D-01, 1.6D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.179888 6 C s 178 -2.353113 7 H s
43 -2.279690 2 N s 101 -2.021383 4 C s
14 1.998730 1 O s 391 1.887271 15 H s
199 1.617552 8 C px 161 1.574560 6 C py
131 -1.543742 5 C px 372 1.530332 14 O s
Vector 59 Occ=0.000000D+00 E= 6.506922D-02
MO Center= 1.5D+00, 3.3D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.601626 4 C s 159 -10.206663 6 C s
198 7.571657 8 C s 133 4.051125 5 C pz
104 3.914469 4 C pz 131 3.890132 5 C px
199 -3.611142 8 C px 102 3.540039 4 C px
314 -3.165027 12 N s 130 -3.143412 5 C s
Vector 60 Occ=0.000000D+00 E= 7.125908D-02
MO Center= 3.7D-01, 4.3D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.350640 8 C s 256 -7.321743 10 C s
130 -6.910233 5 C s 259 -5.001464 10 C pz
257 -4.443912 10 C px 287 3.791655 11 C py
101 3.471836 4 C s 199 -2.797573 8 C px
285 -2.524673 11 C s 102 2.488462 4 C px
Vector 61 Occ=0.000000D+00 E= 7.931526D-02
MO Center= 4.5D-01, 6.5D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.570020 6 C s 43 3.259355 2 N s
256 2.767814 10 C s 161 2.339225 6 C py
201 2.322481 8 C pz 102 2.104326 4 C px
200 2.101512 8 C py 257 2.069416 10 C px
72 -1.858094 3 O s 14 -1.782315 1 O s
Vector 62 Occ=0.000000D+00 E= 9.876399D-02
MO Center= 1.9D-01, 1.1D+00, 5.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.293777 6 C s 132 6.383557 5 C py
391 -5.954297 15 H s 257 -4.594650 10 C px
314 -4.383776 12 N s 287 3.692478 11 C py
201 -3.190896 8 C pz 160 2.986623 6 C px
199 -2.944049 8 C px 286 2.953702 11 C px
Vector 63 Occ=0.000000D+00 E= 1.003019D-01
MO Center= 9.4D-01, 1.0D+00, 6.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.245023 6 C s 256 -8.112217 10 C s
200 -6.361580 8 C py 257 -6.026391 10 C px
178 5.197249 7 H s 259 -4.161801 10 C pz
104 -4.123525 4 C pz 43 -3.996337 2 N s
162 -3.804238 6 C pz 287 3.655665 11 C py
Vector 64 Occ=0.000000D+00 E= 1.030205D-01
MO Center= 1.0D+00, 6.7D-01, 7.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.611866 4 C s 178 -3.327024 7 H s
198 3.238826 8 C s 133 2.991605 5 C pz
131 2.787724 5 C px 200 -2.709301 8 C py
391 -2.412001 15 H s 287 2.058074 11 C py
227 -1.931150 9 O s 259 1.686938 10 C pz
Vector 65 Occ=0.000000D+00 E= 1.125164D-01
MO Center= -9.4D-02, -4.2D-01, 9.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.533711 6 C s 101 -8.287893 4 C s
198 -6.937820 8 C s 103 -5.067836 4 C py
43 4.537861 2 N s 102 -3.876811 4 C px
130 3.861644 5 C s 200 -3.580017 8 C py
372 3.235634 14 O s 133 -3.152830 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.192888D-01
MO Center= 5.9D-01, 5.8D-01, 7.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -11.478380 10 C s 198 11.289290 8 C s
259 -8.575059 10 C pz 314 7.580276 12 N s
257 -6.995016 10 C px 133 5.626900 5 C pz
162 -5.217857 6 C pz 200 -5.205961 8 C py
287 5.189702 11 C py 199 -5.161591 8 C px
Vector 67 Occ=0.000000D+00 E= 1.222016D-01
MO Center= 3.5D-01, 4.0D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.081121 10 C px 256 3.868623 10 C s
178 -3.786681 7 H s 132 -3.471447 5 C py
259 3.418488 10 C pz 161 3.033957 6 C py
200 3.018503 8 C py 314 -2.944005 12 N s
288 -2.754372 11 C pz 343 2.638321 13 O s
Vector 68 Occ=0.000000D+00 E= 1.248109D-01
MO Center= 3.4D-02, 4.0D-01, 5.3D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.368619 4 C s 198 8.630187 8 C s
256 -7.758823 10 C s 259 -7.048100 10 C pz
102 5.179975 4 C px 103 5.166759 4 C py
131 5.008210 5 C px 200 -4.458746 8 C py
130 -4.060615 5 C s 159 -4.069355 6 C s
Vector 69 Occ=0.000000D+00 E= 1.301463D-01
MO Center= 3.7D-01, 3.7D-01, 6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -18.231648 8 C s 159 16.816532 6 C s
101 -14.610203 4 C s 130 13.071607 5 C s
103 -8.708213 4 C py 43 8.513023 2 N s
314 -7.128377 12 N s 258 -5.188113 10 C py
133 -4.610516 5 C pz 131 -4.299221 5 C px
Vector 70 Occ=0.000000D+00 E= 1.333280D-01
MO Center= 8.5D-01, 1.7D+00, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.939379 6 C s 132 11.924024 5 C py
101 -10.386393 4 C s 391 -9.269038 15 H s
160 -8.792551 6 C px 178 8.158575 7 H s
102 -5.745728 4 C px 256 -5.415731 10 C s
103 -5.240213 4 C py 257 -5.127395 10 C px
Vector 71 Occ=0.000000D+00 E= 1.347467D-01
MO Center= 2.3D-01, 3.8D-02, 4.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 5.960904 6 C py 198 4.748877 8 C s
130 -4.639376 5 C s 43 4.400803 2 N s
160 -3.545354 6 C px 201 3.436477 8 C pz
199 3.415889 8 C px 286 3.255682 11 C px
101 -3.082672 4 C s 72 -2.987210 3 O s
Vector 72 Occ=0.000000D+00 E= 1.454992D-01
MO Center= 1.5D-01, 2.5D-01, 6.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.721931 6 C s 256 -15.404195 10 C s
101 -14.594463 4 C s 198 8.118625 8 C s
314 7.020610 12 N s 257 -6.859451 10 C px
200 -6.625325 8 C py 130 -5.943334 5 C s
131 -5.479764 5 C px 285 -4.989825 11 C s
Vector 73 Occ=0.000000D+00 E= 1.544988D-01
MO Center= 2.3D-01, 6.7D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.295054 6 C s 256 -16.964326 10 C s
198 15.244919 8 C s 200 -10.984373 8 C py
257 -9.218518 10 C px 199 -8.838160 8 C px
130 -7.195233 5 C s 201 -6.790098 8 C pz
131 -5.585088 5 C px 101 -5.121503 4 C s
Vector 74 Occ=0.000000D+00 E= 1.602725D-01
MO Center= 2.6D-01, 4.6D-01, -2.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.283996 6 C s 200 -9.774176 8 C py
256 -9.015941 10 C s 257 -8.795245 10 C px
201 -7.536221 8 C pz 72 6.081558 3 O s
45 -5.370598 2 N py 161 -5.174234 6 C py
104 4.951077 4 C pz 130 4.163678 5 C s
Vector 75 Occ=0.000000D+00 E= 1.646474D-01
MO Center= 2.4D-02, -3.7D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.574624 10 C s 159 -10.118082 6 C s
198 -8.989535 8 C s 199 8.639027 8 C px
200 8.424670 8 C py 43 -6.925567 2 N s
314 -6.775564 12 N s 285 6.207466 11 C s
372 5.614105 14 O s 161 5.457864 6 C py
Vector 76 Occ=0.000000D+00 E= 1.698056D-01
MO Center= -2.1D-01, 5.6D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.600868 4 C s 43 19.260430 2 N s
103 -17.281275 4 C py 257 17.153486 10 C px
198 -15.084338 8 C s 256 13.220634 10 C s
259 11.079688 10 C pz 133 -10.990886 5 C pz
131 -10.425891 5 C px 200 9.327795 8 C py
Vector 77 Occ=0.000000D+00 E= 1.760642D-01
MO Center= -1.6D-01, -1.5D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.805331 6 C s 101 -17.855525 4 C s
104 -12.702847 4 C pz 314 -12.663174 12 N s
131 -12.440726 5 C px 43 -9.708323 2 N s
133 -8.974669 5 C pz 160 -7.895044 6 C px
161 7.353739 6 C py 258 -6.230159 10 C py
Vector 78 Occ=0.000000D+00 E= 1.833395D-01
MO Center= -3.6D-01, -8.0D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 50.029026 8 C s 130 -34.600141 5 C s
256 -17.953269 10 C s 257 -12.979635 10 C px
104 12.753004 4 C pz 43 11.820371 2 N s
259 -11.212191 10 C pz 101 10.333376 4 C s
287 8.648873 11 C py 285 -8.324737 11 C s
Vector 79 Occ=0.000000D+00 E= 1.868045D-01
MO Center= 1.3D-01, -3.7D-02, -2.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 31.177987 8 C s 130 -23.304251 5 C s
314 -15.542258 12 N s 101 13.605498 4 C s
258 -13.204160 10 C py 159 -12.265991 6 C s
287 9.720649 11 C py 257 -7.891550 10 C px
104 6.575851 4 C pz 343 6.531020 13 O s
Vector 80 Occ=0.000000D+00 E= 1.923339D-01
MO Center= 3.7D-01, 3.0D-01, 4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 63.781321 6 C s 101 -48.671660 4 C s
131 -24.673346 5 C px 103 -20.417765 4 C py
104 -19.603089 4 C pz 133 -16.460171 5 C pz
161 15.472967 6 C py 160 -14.900779 6 C px
256 -14.587941 10 C s 130 -14.164900 5 C s
Vector 81 Occ=0.000000D+00 E= 1.992873D-01
MO Center= 2.4D-03, 3.3D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.354565 8 C s 130 -18.527408 5 C s
161 17.141495 6 C py 101 -12.669050 4 C s
133 -12.496867 5 C pz 131 -11.821935 5 C px
159 10.043382 6 C s 160 -9.595505 6 C px
200 9.247488 8 C py 103 -6.486963 4 C py
Vector 82 Occ=0.000000D+00 E= 2.004539D-01
MO Center= 1.4D-01, 5.8D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.435946 6 C s 198 31.008790 8 C s
130 -19.898563 5 C s 101 -18.261737 4 C s
256 -16.293382 10 C s 131 -14.090154 5 C px
257 -13.894692 10 C px 161 11.059163 6 C py
133 -10.322685 5 C pz 259 -9.009722 10 C pz
Vector 83 Occ=0.000000D+00 E= 2.057941D-01
MO Center= 9.3D-01, -4.8D-03, 4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 39.792523 6 C py 130 -30.308990 5 C s
198 30.325518 8 C s 200 28.000118 8 C py
256 27.374490 10 C s 257 22.300076 10 C px
131 -19.483529 5 C px 133 -17.498785 5 C pz
160 -17.520191 6 C px 159 -17.381842 6 C s
Vector 84 Occ=0.000000D+00 E= 2.100446D-01
MO Center= -7.1D-01, 3.1D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.375575 8 C s 130 -18.476011 5 C s
161 15.528684 6 C py 131 -11.289563 5 C px
43 10.619064 2 N s 200 8.437260 8 C py
101 -7.666087 4 C s 201 6.912213 8 C pz
160 -5.934334 6 C px 259 -5.942080 10 C pz
Vector 85 Occ=0.000000D+00 E= 2.209392D-01
MO Center= 3.2D-02, -9.2D-01, 9.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 21.790324 10 C s 257 16.479105 10 C px
259 13.890733 10 C pz 314 -12.108193 12 N s
161 11.774291 6 C py 200 11.063169 8 C py
103 -8.557776 4 C py 343 8.233680 13 O s
159 -7.744991 6 C s 315 -7.744793 12 N px
Vector 86 Occ=0.000000D+00 E= 2.337585D-01
MO Center= -2.2D-01, 5.0D-04, 3.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.261790 6 C s 101 -22.169093 4 C s
198 -13.522528 8 C s 256 -13.528053 10 C s
130 11.394789 5 C s 200 -9.608382 8 C py
257 -9.575034 10 C px 102 -9.285969 4 C px
161 -9.224107 6 C py 104 -8.301683 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.445244D-01
MO Center= -6.9D-01, 6.1D-01, -6.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 17.472016 6 C py 256 16.910403 10 C s
101 -14.549769 4 C s 131 -14.515220 5 C px
133 -14.271173 5 C pz 287 -12.396584 11 C py
257 12.006442 10 C px 200 11.718985 8 C py
314 -9.847524 12 N s 199 7.526889 8 C px
Vector 88 Occ=0.000000D+00 E= 2.463651D-01
MO Center= 2.5D-02, 9.8D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 36.902690 6 C s 101 -33.543917 4 C s
43 16.234671 2 N s 131 -13.776673 5 C px
133 -12.835719 5 C pz 103 -11.592093 4 C py
161 9.005834 6 C py 102 -8.126970 4 C px
160 -7.744999 6 C px 256 -6.490411 10 C s
Vector 89 Occ=0.000000D+00 E= 2.513050D-01
MO Center= -2.1D-01, -2.1D-01, -6.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 38.568287 6 C s 256 -27.769753 10 C s
198 17.369053 8 C s 257 -16.970328 10 C px
101 -15.575044 4 C s 200 -12.522371 8 C py
287 10.642836 11 C py 132 9.271684 5 C py
130 -8.872410 5 C s 259 -8.733092 10 C pz
Vector 90 Occ=0.000000D+00 E= 2.589758D-01
MO Center= -2.5D-01, 1.2D+00, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.317143 12 N s 132 -10.174803 5 C py
256 -9.929136 10 C s 159 8.761769 6 C s
391 7.946899 15 H s 101 -7.675820 4 C s
43 6.447445 2 N s 198 -6.226663 8 C s
285 -5.992977 11 C s 259 -5.834921 10 C pz
Vector 91 Occ=0.000000D+00 E= 2.674519D-01
MO Center= 1.6D+00, -8.1D-01, 6.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.418657 8 C s 159 15.650840 6 C s
130 -14.978550 5 C s 101 -11.620213 4 C s
161 10.478899 6 C py 131 -10.147147 5 C px
133 -6.837419 5 C pz 259 -6.355922 10 C pz
317 6.307721 12 N pz 160 -5.939396 6 C px
Vector 92 Occ=0.000000D+00 E= 2.759856D-01
MO Center= -3.6D-01, 4.3D-01, -3.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -17.963649 10 C px 101 17.445326 4 C s
256 -17.170764 10 C s 161 -15.979444 6 C py
200 -15.088291 8 C py 133 14.848451 5 C pz
103 13.006072 4 C py 131 12.561363 5 C px
259 -11.073203 10 C pz 199 -9.044295 8 C px
Vector 93 Occ=0.000000D+00 E= 2.830462D-01
MO Center= 3.7D-02, 5.1D-01, -2.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 16.149253 10 C s 161 14.974538 6 C py
259 14.255218 10 C pz 314 -13.765660 12 N s
131 -12.188774 5 C px 103 -11.813783 4 C py
133 -10.040306 5 C pz 200 9.486361 8 C py
258 -8.623266 10 C py 257 7.802386 10 C px
Vector 94 Occ=0.000000D+00 E= 2.899310D-01
MO Center= 6.5D-01, -4.5D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 13.623752 8 C py 160 -12.020072 6 C px
103 -9.096603 4 C py 130 -7.948244 5 C s
101 -7.388598 4 C s 258 -7.145522 10 C py
43 6.534259 2 N s 257 6.312911 10 C px
132 6.121788 5 C py 198 5.986962 8 C s
Vector 95 Occ=0.000000D+00 E= 2.935661D-01
MO Center= -1.5D-01, 2.8D-01, 5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 23.949790 6 C py 130 -16.227348 5 C s
133 -14.863361 5 C pz 256 14.625679 10 C s
200 14.499626 8 C py 198 13.390131 8 C s
131 -12.470293 5 C px 160 -11.018809 6 C px
257 10.794898 10 C px 101 -9.456026 4 C s
Vector 96 Occ=0.000000D+00 E= 2.967330D-01
MO Center= 4.3D-01, -2.6D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.410768 4 C pz 159 -9.208064 6 C s
101 7.582612 4 C s 160 5.896926 6 C px
131 5.408041 5 C px 43 5.049763 2 N s
162 4.802439 6 C pz 314 4.618516 12 N s
46 -4.529321 2 N pz 178 -4.085091 7 H s
Vector 97 Occ=0.000000D+00 E= 3.009217D-01
MO Center= -4.4D-02, 6.9D-01, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.922195 12 N s 159 6.614804 6 C s
287 5.903924 11 C py 256 -5.849312 10 C s
198 -5.450438 8 C s 130 4.793842 5 C s
101 -4.745268 4 C s 200 -4.435053 8 C py
43 -4.341224 2 N s 194 -4.153843 8 C s
Vector 98 Occ=0.000000D+00 E= 3.060009D-01
MO Center= -7.1D-01, 5.3D-01, -6.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 28.479491 8 C s 101 23.472682 4 C s
159 -20.644154 6 C s 130 -15.289338 5 C s
103 14.837418 4 C py 102 11.675221 4 C px
45 -9.719615 2 N py 257 -8.838342 10 C px
44 -8.062254 2 N px 72 7.942059 3 O s
Vector 99 Occ=0.000000D+00 E= 3.112358D-01
MO Center= -1.7D-01, -3.4D-01, 3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.284152 8 C s 130 -18.677231 5 C s
161 13.357857 6 C py 314 10.100230 12 N s
102 9.424173 4 C px 200 8.576390 8 C py
43 -8.481905 2 N s 159 -7.910592 6 C s
131 -7.111258 5 C px 287 6.681522 11 C py
Vector 100 Occ=0.000000D+00 E= 3.184550D-01
MO Center= 1.0D-01, 7.1D-02, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.125867 4 C s 159 -38.776298 6 C s
131 21.278354 5 C px 161 -17.088388 6 C py
104 16.850054 4 C pz 133 15.948910 5 C pz
103 11.828308 4 C py 160 10.207552 6 C px
287 8.613292 11 C py 257 -8.462885 10 C px
Vector 101 Occ=0.000000D+00 E= 3.274246D-01
MO Center= 5.9D-01, -7.0D-01, 6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.132435 8 C s 159 28.245782 6 C s
130 -22.414577 5 C s 101 -16.895344 4 C s
256 -15.015239 10 C s 160 -13.011272 6 C px
161 11.556949 6 C py 131 -11.459202 5 C px
132 10.591404 5 C py 257 -9.350151 10 C px
Vector 102 Occ=0.000000D+00 E= 3.360056D-01
MO Center= 5.2D-01, -1.1D-01, -3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.581813 6 C s 101 -13.408901 4 C s
198 12.829407 8 C s 131 -11.104571 5 C px
130 -10.982818 5 C s 161 8.554779 6 C py
103 -8.140229 4 C py 104 -6.992179 4 C pz
133 -6.957503 5 C pz 259 -6.536782 10 C pz
Vector 103 Occ=0.000000D+00 E= 3.390328D-01
MO Center= 7.3D-03, 6.7D-01, 7.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.565084 6 C s 101 -10.290703 4 C s
287 -8.890873 11 C py 288 8.137238 11 C pz
45 -7.909688 2 N py 259 -6.947863 10 C pz
132 5.969366 5 C py 258 5.688525 10 C py
103 5.530563 4 C py 130 5.468126 5 C s
Vector 104 Occ=0.000000D+00 E= 3.399466D-01
MO Center= 1.1D+00, -7.1D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -7.474421 8 C pz 259 7.338966 10 C pz
104 7.273840 4 C pz 159 -6.927409 6 C s
288 -6.781768 11 C pz 101 6.088116 4 C s
317 -5.802555 12 N pz 199 -5.740809 8 C px
161 -5.396535 6 C py 198 4.743136 8 C s
Vector 105 Occ=0.000000D+00 E= 3.495808D-01
MO Center= -1.5D-01, -5.5D-01, 1.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 45.376289 6 C s 101 -25.733368 4 C s
256 -16.144245 10 C s 257 -16.053280 10 C px
103 -10.673496 4 C py 131 -10.488440 5 C px
132 10.203201 5 C py 102 -9.684941 4 C px
104 -9.420365 4 C pz 315 8.998482 12 N px
Vector 106 Occ=0.000000D+00 E= 3.563197D-01
MO Center= -1.0D-02, -1.7D+00, 4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.250415 6 C s 257 -16.392567 10 C px
101 -16.178212 4 C s 256 -15.074512 10 C s
198 14.293210 8 C s 130 -10.807767 5 C s
104 -10.666868 4 C pz 259 -8.471230 10 C pz
288 7.896339 11 C pz 131 -7.340141 5 C px
Vector 107 Occ=0.000000D+00 E= 3.626098D-01
MO Center= -3.6D-03, -6.7D-01, -3.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 31.379936 10 C s 257 24.531575 10 C px
200 21.026175 8 C py 259 19.640163 10 C pz
198 -18.332125 8 C s 103 -17.889142 4 C py
101 -14.730775 4 C s 161 13.990643 6 C py
199 13.254050 8 C px 201 10.800677 8 C pz
Vector 108 Occ=0.000000D+00 E= 3.768214D-01
MO Center= 1.6D-01, 7.3D-01, -6.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.170275 2 N s 256 -14.086184 10 C s
101 12.427069 4 C s 257 -11.606657 10 C px
161 -11.505136 6 C py 200 -10.397194 8 C py
104 8.170162 4 C pz 131 7.970886 5 C px
133 7.991254 5 C pz 201 -7.925927 8 C pz
Vector 109 Occ=0.000000D+00 E= 3.808468D-01
MO Center= 2.1D-01, -9.2D-01, 6.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.673465 8 C s 101 21.127664 4 C s
256 -14.537504 10 C s 159 -13.580062 6 C s
130 -12.237342 5 C s 104 11.618212 4 C pz
257 -11.347498 10 C px 133 10.674535 5 C pz
131 9.510879 5 C px 102 9.061734 4 C px
Vector 110 Occ=0.000000D+00 E= 3.853643D-01
MO Center= 1.7D-02, -8.2D-01, 6.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 25.419900 12 N s 198 -23.038354 8 C s
43 -17.566433 2 N s 130 17.183800 5 C s
200 -16.752032 8 C py 161 -11.777409 6 C py
372 -10.841999 14 O s 258 10.638873 10 C py
256 -9.861407 10 C s 132 -9.564936 5 C py
Vector 111 Occ=0.000000D+00 E= 3.870240D-01
MO Center= -2.9D-01, -5.2D-01, -2.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.526621 4 C s 161 -12.507688 6 C py
131 11.203619 5 C px 133 10.506742 5 C pz
256 -9.982098 10 C s 159 -9.625344 6 C s
314 -8.090014 12 N s 199 -7.851353 8 C px
200 -7.414644 8 C py 257 -7.018729 10 C px
Vector 112 Occ=0.000000D+00 E= 3.951166D-01
MO Center= 3.0D-01, -7.5D-02, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 23.187730 12 N s 198 20.324580 8 C s
130 -14.841603 5 C s 256 -11.633435 10 C s
259 -11.540401 10 C pz 343 -11.531727 13 O s
258 6.120458 10 C py 199 -5.527501 8 C px
317 5.301129 12 N pz 285 -5.005188 11 C s
Vector 113 Occ=0.000000D+00 E= 4.018191D-01
MO Center= -3.5D-01, 8.5D-01, -4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.955730 2 N s 101 -14.705286 4 C s
14 -11.541544 1 O s 133 -9.215448 5 C pz
161 9.082038 6 C py 159 7.904323 6 C s
131 -7.694559 5 C px 314 7.411589 12 N s
287 -7.208887 11 C py 258 6.148161 10 C py
Vector 114 Occ=0.000000D+00 E= 4.166144D-01
MO Center= 1.4D-01, 6.7D-01, -1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 44.983019 6 C s 43 29.000041 2 N s
101 -28.049736 4 C s 256 -26.617296 10 C s
314 25.863922 12 N s 200 -14.418325 8 C py
72 -11.516313 3 O s 259 -10.974725 10 C pz
103 -10.121151 4 C py 257 -9.083964 10 C px
Vector 115 Occ=0.000000D+00 E= 4.278824D-01
MO Center= 3.7D-01, 5.7D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.451381 6 C s 256 -11.702029 10 C s
101 -10.667742 4 C s 257 -8.310081 10 C px
194 -8.263851 8 C s 372 7.169929 14 O s
200 -6.827680 8 C py 72 -4.913328 3 O s
315 4.659292 12 N px 97 -4.420521 4 C s
Vector 116 Occ=0.000000D+00 E= 4.324177D-01
MO Center= 1.2D-01, -4.5D-01, 1.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.621937 6 C s 101 -17.723675 4 C s
131 -11.387663 5 C px 281 -9.636089 11 C s
103 -8.442596 4 C py 133 -8.369383 5 C pz
372 -7.875118 14 O s 198 7.707195 8 C s
256 -7.545704 10 C s 161 6.936128 6 C py
Vector 117 Occ=0.000000D+00 E= 4.423981D-01
MO Center= 1.3D-01, 5.4D-01, 5.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.249809 6 C s 198 7.828141 8 C s
281 7.724880 11 C s 126 7.114493 5 C s
155 -5.904520 6 C s 101 -4.850597 4 C s
343 4.614646 13 O s 288 4.182150 11 C pz
104 -3.989045 4 C pz 103 3.910780 4 C py
Vector 118 Occ=0.000000D+00 E= 4.710411D-01
MO Center= 3.9D-01, 6.9D-01, 4.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.896120 2 N s 252 13.435911 10 C s
256 10.892943 10 C s 198 -10.516407 8 C s
97 -9.212933 4 C s 257 8.632044 10 C px
14 -8.245058 1 O s 200 7.833244 8 C py
199 6.995244 8 C px 126 -6.487314 5 C s
Vector 119 Occ=0.000000D+00 E= 4.839658D-01
MO Center= -5.4D-02, 1.1D+00, -6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.266634 3 O s 14 -13.665911 1 O s
45 -12.222609 2 N py 198 11.244605 8 C s
101 10.740985 4 C s 103 9.665814 4 C py
314 -9.345668 12 N s 257 -8.532073 10 C px
46 -7.961895 2 N pz 252 -7.448972 10 C s
Vector 120 Occ=0.000000D+00 E= 4.889305D-01
MO Center= -1.6D-01, -2.7D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 18.108576 13 O s 159 -14.767557 6 C s
72 12.080640 3 O s 314 -12.041029 12 N s
372 -10.530746 14 O s 317 -10.382837 12 N pz
315 -10.301855 12 N px 43 -9.410915 2 N s
256 8.659379 10 C s 101 8.210961 4 C s
Vector 121 Occ=0.000000D+00 E= 5.011615D-01
MO Center= -1.8D-02, 6.9D-01, 4.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.125116 3 O s 45 -13.675111 2 N py
343 -13.429165 13 O s 103 13.047548 4 C py
14 -11.969618 1 O s 101 9.592310 4 C s
256 -9.551181 10 C s 259 -9.547106 10 C pz
372 9.408549 14 O s 317 8.768216 12 N pz
Vector 122 Occ=0.000000D+00 E= 5.044079D-01
MO Center= 2.2D-01, -5.8D-02, 3.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.276810 6 C s 161 -8.423385 6 C py
256 -8.225924 10 C s 198 -8.164148 8 C s
314 7.823383 12 N s 372 -7.831224 14 O s
101 -6.490090 4 C s 200 -5.691167 8 C py
43 5.638386 2 N s 72 -5.296261 3 O s
Vector 123 Occ=0.000000D+00 E= 5.139880D-01
MO Center= -4.7D-01, -4.2D-01, -1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.713678 6 C s 198 17.242722 8 C s
372 16.381719 14 O s 130 -14.010279 5 C s
256 -11.496563 10 C s 101 -11.352384 4 C s
317 9.909041 12 N pz 343 -9.797263 13 O s
257 -9.709141 10 C px 315 9.709035 12 N px
Vector 124 Occ=0.000000D+00 E= 5.172026D-01
MO Center= 2.6D-01, 9.1D-01, 3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.622597 6 C s 103 -12.221806 4 C py
101 -11.320790 4 C s 72 -11.182605 3 O s
45 10.313945 2 N py 314 -9.757365 12 N s
343 8.407384 13 O s 14 8.074744 1 O s
97 -7.286951 4 C s 259 6.754346 10 C pz
Vector 125 Occ=0.000000D+00 E= 5.378912D-01
MO Center= 8.6D-02, 2.1D-01, 2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.375684 10 C s 257 17.589336 10 C px
198 -15.903210 8 C s 159 -14.398458 6 C s
259 12.260303 10 C pz 343 10.657828 13 O s
126 -10.244746 5 C s 200 9.871281 8 C py
161 9.636374 6 C py 281 8.395537 11 C s
Vector 126 Occ=0.000000D+00 E= 5.408654D-01
MO Center= -3.1D-01, 3.2D-02, -1.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.655654 8 C s 130 -13.687643 5 C s
159 -13.580728 6 C s 14 -11.989701 1 O s
101 11.233209 4 C s 45 -10.697596 2 N py
155 9.306701 6 C s 43 9.197286 2 N s
281 9.111862 11 C s 72 7.873643 3 O s
Vector 127 Occ=0.000000D+00 E= 5.451686D-01
MO Center= 1.4D-01, 3.7D-01, 1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.264901 2 N s 198 -9.419981 8 C s
72 -8.923376 3 O s 103 -7.123719 4 C py
257 6.985059 10 C px 372 -6.802369 14 O s
252 -6.323950 10 C s 101 -5.834810 4 C s
130 5.730378 5 C s 314 5.435773 12 N s
Vector 128 Occ=0.000000D+00 E= 5.563774D-01
MO Center= 3.3D-01, 6.1D-01, 3.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.830205 6 C s 97 12.279898 4 C s
43 -11.556022 2 N s 161 -10.419568 6 C py
256 -8.862405 10 C s 257 -8.771086 10 C px
126 -8.512972 5 C s 200 -7.876964 8 C py
252 7.213339 10 C s 372 7.195760 14 O s
Vector 129 Occ=0.000000D+00 E= 5.589235D-01
MO Center= -3.3D-01, -1.9D-01, -4.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.308503 8 C s 130 -20.589850 5 C s
43 12.257454 2 N s 161 12.180865 6 C py
343 -10.702587 13 O s 372 10.383225 14 O s
317 9.637887 12 N pz 14 -8.620218 1 O s
200 8.391518 8 C py 160 -7.459028 6 C px
Vector 130 Occ=0.000000D+00 E= 5.715314D-01
MO Center= 5.6D-01, 8.8D-01, 7.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.426258 10 C s 161 9.385259 6 C py
257 7.590118 10 C px 200 7.480563 8 C py
259 6.699063 10 C pz 199 6.462272 8 C px
133 -6.393191 5 C pz 287 -6.053262 11 C py
159 -5.451605 6 C s 160 -5.250824 6 C px
Vector 131 Occ=0.000000D+00 E= 5.881614D-01
MO Center= -1.9D-01, 8.1D-01, 2.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.277459 2 N s 159 11.896824 6 C s
256 -7.806826 10 C s 97 -7.076505 4 C s
103 -6.651376 4 C py 132 6.478284 5 C py
14 -6.166620 1 O s 257 -5.339992 10 C px
252 -5.247562 10 C s 101 -5.187769 4 C s
Vector 132 Occ=0.000000D+00 E= 5.927794D-01
MO Center= 8.0D-01, 1.0D-01, 4.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.106506 6 C s 101 -8.193845 4 C s
256 -6.708081 10 C s 200 -5.309058 8 C py
343 4.866908 13 O s 372 -3.986802 14 O s
162 -3.808995 6 C pz 315 -3.601722 12 N px
104 -2.988867 4 C pz 390 2.927420 15 H s
Vector 133 Occ=0.000000D+00 E= 6.048649D-01
MO Center= 4.1D-01, 4.2D-01, 6.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.287356 12 N s 194 8.979970 8 C s
132 -8.192080 5 C py 343 -8.084070 13 O s
126 -7.768111 5 C s 72 7.275330 3 O s
258 7.171515 10 C py 155 -6.844405 6 C s
159 -6.472222 6 C s 198 -6.258153 8 C s
Vector 134 Occ=0.000000D+00 E= 6.181574D-01
MO Center= 4.3D-01, 1.4D-01, 2.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.835994 6 C s 314 11.293085 12 N s
194 11.100455 8 C s 101 -10.910167 4 C s
43 9.973303 2 N s 256 -8.850362 10 C s
343 -6.759497 13 O s 259 -6.430477 10 C pz
155 -6.270268 6 C s 252 -5.844715 10 C s
Vector 135 Occ=0.000000D+00 E= 6.302628D-01
MO Center= 6.7D-01, 8.3D-01, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.473295 5 C s 314 -8.249195 12 N s
198 -7.954193 8 C s 160 5.832453 6 C px
343 5.515220 13 O s 259 4.298807 10 C pz
97 4.066900 4 C s 101 4.040469 4 C s
161 -3.827848 6 C py 317 -3.774186 12 N pz
Vector 136 Occ=0.000000D+00 E= 6.443086D-01
MO Center= 9.3D-01, 1.1D+00, 1.0D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.507909 6 C s 101 -16.141574 4 C s
132 10.345899 5 C py 160 -8.889215 6 C px
155 -8.720770 6 C s 162 -8.440442 6 C pz
256 -8.117619 10 C s 102 -7.782849 4 C px
103 -7.587841 4 C py 104 -7.289270 4 C pz
Vector 137 Occ=0.000000D+00 E= 6.554513D-01
MO Center= 1.2D-01, -8.6D-03, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.838736 12 N s 252 -9.032485 10 C s
256 -6.707430 10 C s 343 -6.622946 13 O s
132 -6.079847 5 C py 103 5.498914 4 C py
97 -4.831758 4 C s 131 4.270667 5 C px
254 4.023521 10 C py 101 3.948081 4 C s
Vector 138 Occ=0.000000D+00 E= 6.664507D-01
MO Center= 1.2D+00, 8.8D-02, 8.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.938435 8 C s 43 9.449255 2 N s
194 9.445334 8 C s 281 9.311689 11 C s
126 8.773651 5 C s 130 -7.950743 5 C s
159 -7.725549 6 C s 155 -6.697875 6 C s
101 6.604356 4 C s 227 -6.367493 9 O s
Vector 139 Occ=0.000000D+00 E= 6.752782D-01
MO Center= 1.9D-01, 9.4D-01, 9.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.668923 4 C s 198 16.604341 8 C s
43 -15.026909 2 N s 130 -10.263391 5 C s
281 -8.483765 11 C s 287 6.843296 11 C py
155 -5.705430 6 C s 314 5.434825 12 N s
14 5.117708 1 O s 283 -4.642830 11 C py
Vector 140 Occ=0.000000D+00 E= 6.962273D-01
MO Center= 3.2D-01, 2.7D-01, 5.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.841106 8 C s 252 -10.515443 10 C s
281 9.495643 11 C s 161 -9.070564 6 C py
126 -8.856720 5 C s 198 -7.912589 8 C s
131 6.432327 5 C px 130 6.309029 5 C s
101 6.016136 4 C s 256 -5.593890 10 C s
Vector 141 Occ=0.000000D+00 E= 7.112462D-01
MO Center= 5.7D-02, 6.4D-01, 3.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.496487 6 C s 101 -16.517835 4 C s
194 -10.801846 8 C s 131 -8.632033 5 C px
97 8.182808 4 C s 126 -7.574264 5 C s
130 -7.590607 5 C s 198 7.295032 8 C s
160 -7.224948 6 C px 161 6.981747 6 C py
Vector 142 Occ=0.000000D+00 E= 7.154687D-01
MO Center= 9.9D-02, -3.2D-02, 4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.257173 5 C s 97 -11.993635 4 C s
252 -11.482331 10 C s 155 -9.314478 6 C s
101 -8.824112 4 C s 161 7.946136 6 C py
194 7.627128 8 C s 281 7.639746 11 C s
256 6.988922 10 C s 131 -6.265198 5 C px
Vector 143 Occ=0.000000D+00 E= 7.282124D-01
MO Center= 3.3D-01, 2.1D-01, 2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.083180 10 C s 256 14.641794 10 C s
281 -11.269110 11 C s 198 -10.646661 8 C s
314 -10.417932 12 N s 159 -9.869620 6 C s
257 7.110450 10 C px 259 6.446939 10 C pz
155 -6.373250 6 C s 196 6.332243 8 C py
Vector 144 Occ=0.000000D+00 E= 7.461336D-01
MO Center= -3.4D-01, -6.8D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.388651 10 C s 198 -12.379440 8 C s
97 11.348247 4 C s 310 10.061228 12 N s
159 -9.654111 6 C s 257 8.986202 10 C px
281 -8.793260 11 C s 259 7.898667 10 C pz
130 7.366892 5 C s 314 -6.857420 12 N s
Vector 145 Occ=0.000000D+00 E= 7.524868D-01
MO Center= 1.4D-01, 8.8D-01, 8.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.464393 6 C s 39 9.697910 2 N s
101 8.237588 4 C s 198 -7.160788 8 C s
155 6.978364 6 C s 126 -6.744011 5 C s
281 -6.192852 11 C s 130 5.833192 5 C s
310 5.636082 12 N s 161 -5.221876 6 C py
Vector 146 Occ=0.000000D+00 E= 7.767242D-01
MO Center= 1.2D-01, 8.6D-02, 3.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.691009 8 C s 281 -6.702014 11 C s
314 5.521334 12 N s 310 -5.138466 12 N s
39 -4.888892 2 N s 227 -4.227216 9 O s
126 3.448787 5 C s 256 -2.951351 10 C s
97 2.871712 4 C s 99 -2.838717 4 C py
Vector 147 Occ=0.000000D+00 E= 7.791503D-01
MO Center= 4.7D-02, 3.6D-01, 3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 23.633786 11 C s 97 -14.068535 4 C s
252 -9.585196 10 C s 155 -9.395158 6 C s
257 8.299859 10 C px 159 -6.911157 6 C s
256 6.782105 10 C s 99 6.450020 4 C py
43 6.061925 2 N s 194 5.846028 8 C s
Vector 148 Occ=0.000000D+00 E= 7.966037D-01
MO Center= -1.4D-01, 3.0D-02, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 13.899674 10 C s 283 12.896118 11 C py
99 10.126428 4 C py 198 8.484926 8 C s
97 -8.217973 4 C s 253 -6.545870 10 C px
282 -5.192062 11 C px 257 -5.064667 10 C px
126 -5.008171 5 C s 255 -4.861895 10 C pz
Vector 149 Occ=0.000000D+00 E= 8.068409D-01
MO Center= 7.9D-01, -4.5D-04, 4.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.344815 6 C s 198 10.188440 8 C s
97 -9.552152 4 C s 253 -9.362296 10 C px
283 9.044282 11 C py 101 -8.922117 4 C s
130 -8.911010 5 C s 161 6.960818 6 C py
195 -6.936373 8 C px 281 6.667793 11 C s
Vector 150 Occ=0.000000D+00 E= 8.367511D-01
MO Center= -7.2D-01, 1.9D+00, -1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.993803 6 C s 101 -7.938524 4 C s
198 -7.743395 8 C s 102 -6.743274 4 C px
130 4.949280 5 C s 44 4.356363 2 N px
43 3.731308 2 N s 161 -3.355653 6 C py
286 2.559826 11 C px 283 2.545247 11 C py
Vector 151 Occ=0.000000D+00 E= 8.456887D-01
MO Center= 2.9D-01, -8.2D-01, 3.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.596971 4 C s 198 10.383206 8 C s
256 -9.280487 10 C s 257 -7.907303 10 C px
103 7.742843 4 C py 314 6.614090 12 N s
131 6.383698 5 C px 133 6.112759 5 C pz
159 -5.616914 6 C s 161 -5.606458 6 C py
Vector 152 Occ=0.000000D+00 E= 8.506862D-01
MO Center= 1.1D-01, -1.1D+00, 2.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.461758 6 C s 198 -7.670914 8 C s
101 -6.812904 4 C s 252 -6.141871 10 C s
130 5.742574 5 C s 254 -5.172775 10 C py
281 4.567004 11 C s 104 -4.404794 4 C pz
227 4.401367 9 O s 196 4.369059 8 C py
Vector 153 Occ=0.000000D+00 E= 8.794547D-01
MO Center= -2.7D-01, -5.5D-01, 1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.494651 4 C s 39 -6.410663 2 N s
310 6.301614 12 N s 252 -6.181569 10 C s
159 6.143325 6 C s 314 -5.891294 12 N s
254 4.401297 10 C py 312 4.301515 12 N py
281 -4.224109 11 C s 101 -4.125270 4 C s
Vector 154 Occ=0.000000D+00 E= 8.834227D-01
MO Center= -4.9D-01, 1.1D+00, -6.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.265432 6 C s 43 14.271679 2 N s
101 -11.029786 4 C s 97 10.076926 4 C s
314 8.337650 12 N s 256 -7.471484 10 C s
14 -5.571430 1 O s 281 -5.587816 11 C s
126 -4.590366 5 C s 252 4.607676 10 C s
Vector 155 Occ=0.000000D+00 E= 8.936343D-01
MO Center= 3.9D-01, 1.6D-01, 2.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.349179 11 C s 126 9.684028 5 C s
97 -9.376913 4 C s 159 -8.918096 6 C s
194 7.744895 8 C s 314 -7.723614 12 N s
155 -7.568825 6 C s 101 7.483460 4 C s
160 4.425457 6 C px 128 -4.386897 5 C py
Vector 156 Occ=0.000000D+00 E= 9.053296D-01
MO Center= 2.4D-01, -2.2D-01, 3.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.991496 12 N s 159 6.030543 6 C s
155 -5.463622 6 C s 126 5.145515 5 C s
196 4.595195 8 C py 256 -4.507982 10 C s
39 -4.266084 2 N s 223 3.984794 9 O s
372 -3.858540 14 O s 343 -3.335856 13 O s
Vector 157 Occ=0.000000D+00 E= 9.402039D-01
MO Center= 2.0D-01, 6.9D-01, 4.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.076710 4 C s 39 -7.803924 2 N s
252 -6.910904 10 C s 283 -6.231235 11 C py
310 5.408348 12 N s 281 -5.123317 11 C s
43 -4.566180 2 N s 100 -4.042705 4 C pz
101 -3.416472 4 C s 68 2.701317 3 O s
Vector 158 Occ=0.000000D+00 E= 9.593721D-01
MO Center= 5.2D-01, -2.1D-01, 6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -18.988789 6 C s 126 17.277018 5 C s
252 -16.900221 10 C s 281 15.558898 11 C s
194 10.038114 8 C s 97 -9.914408 4 C s
128 -7.690228 5 C py 156 7.446638 6 C px
195 -6.080391 8 C px 254 -5.828646 10 C py
Vector 159 Occ=0.000000D+00 E= 9.745903D-01
MO Center= 3.7D-01, 8.5D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.582974 10 C s 155 6.586111 6 C s
126 -5.492835 5 C s 283 4.211157 11 C py
196 -3.836575 8 C py 194 -3.450963 8 C s
72 -3.279948 3 O s 253 -3.016731 10 C px
310 -2.973767 12 N s 158 -2.838320 6 C pz
Vector 160 Occ=0.000000D+00 E= 9.807079D-01
MO Center= 2.1D-01, -2.3D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -15.720622 11 C s 155 14.357140 6 C s
126 -11.699108 5 C s 252 10.853646 10 C s
39 9.269639 2 N s 159 8.514838 6 C s
254 8.516750 10 C py 194 -7.847866 8 C s
100 6.812922 4 C pz 128 6.809267 5 C py
Vector 161 Occ=0.000000D+00 E= 9.933028D-01
MO Center= 1.1D-01, 7.0D-01, 2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.964567 6 C s 198 4.260211 8 C s
256 -4.074252 10 C s 253 -3.822222 10 C px
97 3.668758 4 C s 310 3.375975 12 N s
155 3.162355 6 C s 252 -3.152716 10 C s
195 -3.136792 8 C px 259 -3.104180 10 C pz
Vector 162 Occ=0.000000D+00 E= 1.034580D+00
MO Center= 2.5D-02, 7.3D-01, -4.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.694171 4 C pz 68 3.232790 3 O s
43 3.003787 2 N s 99 -2.925068 4 C py
281 -2.906445 11 C s 41 -2.806735 2 N py
252 -2.793427 10 C s 10 2.683723 1 O s
314 2.442970 12 N s 42 2.395344 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.045154D+00
MO Center= -3.0D-02, -1.7D+00, 6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.527211 12 N s 343 -5.243240 13 O s
281 4.415177 11 C s 126 4.179935 5 C s
372 -3.026164 14 O s 254 -2.814271 10 C py
312 -2.593575 12 N py 342 2.541125 13 O pz
159 -2.497362 6 C s 198 2.426917 8 C s
Vector 164 Occ=0.000000D+00 E= 1.054365D+00
MO Center= 3.2D-01, 2.2D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.241410 5 C s 252 -4.800605 10 C s
155 -4.663251 6 C s 198 -3.951165 8 C s
227 3.481720 9 O s 195 -3.381363 8 C px
100 -3.298036 4 C pz 156 2.678617 6 C px
223 2.643977 9 O s 256 2.630796 10 C s
Vector 165 Occ=0.000000D+00 E= 1.060215D+00
MO Center= -6.0D-01, 3.7D-01, -7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.443893 6 C s 256 -6.453896 10 C s
281 6.152089 11 C s 257 -5.080489 10 C px
200 -4.721567 8 C py 252 -3.896984 10 C s
198 3.739728 8 C s 101 -3.558984 4 C s
254 -3.523754 10 C py 199 -3.097990 8 C px
Vector 166 Occ=0.000000D+00 E= 1.070774D+00
MO Center= -3.5D-01, 7.1D-01, -5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.658096 10 C s 198 5.990525 8 C s
194 5.173522 8 C s 159 -5.135439 6 C s
253 -4.421560 10 C px 97 -4.286358 4 C s
101 4.284891 4 C s 283 4.193877 11 C py
130 -4.034859 5 C s 281 -3.287497 11 C s
Vector 167 Occ=0.000000D+00 E= 1.076576D+00
MO Center= -2.8D-01, 2.8D-03, -6.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.490219 4 C s 159 -11.611265 6 C s
133 8.820674 5 C pz 281 -8.704196 11 C s
131 8.595910 5 C px 103 8.451574 4 C py
161 -8.418977 6 C py 252 8.247282 10 C s
256 -7.819528 10 C s 314 6.595835 12 N s
Vector 168 Occ=0.000000D+00 E= 1.082764D+00
MO Center= -2.5D-01, 1.4D-01, -4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.811243 2 N s 159 8.966720 6 C s
72 -8.148874 3 O s 101 -7.068884 4 C s
97 5.562117 4 C s 39 5.287031 2 N s
314 4.933741 12 N s 99 -4.816721 4 C py
343 -4.768362 13 O s 281 -3.908399 11 C s
Vector 169 Occ=0.000000D+00 E= 1.085060D+00
MO Center= 3.2D-01, 1.9D-01, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.058669 2 N s 101 -6.840156 4 C s
159 6.066985 6 C s 281 -5.748439 11 C s
99 -4.445589 4 C py 72 -4.395980 3 O s
131 -4.299266 5 C px 103 -3.973735 4 C py
194 3.954655 8 C s 372 -3.955059 14 O s
Vector 170 Occ=0.000000D+00 E= 1.093125D+00
MO Center= 1.5D-01, 2.8D-01, -1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.257664 4 C s 281 -8.178861 11 C s
126 -7.007226 5 C s 159 -5.752765 6 C s
101 5.523667 4 C s 43 -4.401287 2 N s
99 -4.337145 4 C py 155 4.081479 6 C s
128 3.909189 5 C py 131 3.289611 5 C px
Vector 171 Occ=0.000000D+00 E= 1.098907D+00
MO Center= 4.4D-01, -3.4D-01, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.228700 10 C s 97 5.751357 4 C s
257 5.446420 10 C px 199 4.972702 8 C px
161 4.791836 6 C py 281 -4.772189 11 C s
259 4.588163 10 C pz 198 -4.335786 8 C s
99 -3.814887 4 C py 133 -3.208737 5 C pz
Vector 172 Occ=0.000000D+00 E= 1.110155D+00
MO Center= 5.9D-01, -4.7D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.363139 8 C s 43 8.708103 2 N s
14 -7.097403 1 O s 200 5.991456 8 C py
252 5.550312 10 C s 101 -5.286707 4 C s
372 5.258543 14 O s 198 4.920482 8 C s
103 -4.725465 4 C py 130 -4.327929 5 C s
Vector 173 Occ=0.000000D+00 E= 1.118896D+00
MO Center= -8.6D-01, 1.3D+00, -1.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.000854 6 C s 101 -8.467907 4 C s
131 -4.846056 5 C px 104 -4.676445 4 C pz
281 4.648088 11 C s 252 4.269921 10 C s
126 -3.995339 5 C s 97 -3.815394 4 C s
314 -3.465271 12 N s 103 -3.330712 4 C py
Vector 174 Occ=0.000000D+00 E= 1.121108D+00
MO Center= 6.8D-03, -1.7D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.051812 4 C s 159 11.312023 6 C s
194 -9.661813 8 C s 198 8.767462 8 C s
101 -6.883330 4 C s 252 6.719403 10 C s
126 -6.169101 5 C s 130 -5.127001 5 C s
256 -4.443435 10 C s 155 -4.036179 6 C s
Vector 175 Occ=0.000000D+00 E= 1.133180D+00
MO Center= -2.4D-01, 3.0D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.405105 12 N s 126 -5.655363 5 C s
43 -5.061063 2 N s 155 5.073328 6 C s
372 -4.871307 14 O s 194 -4.475001 8 C s
343 -4.311747 13 O s 101 4.257475 4 C s
159 -4.121502 6 C s 161 -4.014585 6 C py
Vector 176 Occ=0.000000D+00 E= 1.145353D+00
MO Center= 1.4D-01, -1.2D-02, -3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.500926 8 C s 14 -9.296526 1 O s
194 7.711982 8 C s 343 -7.573379 13 O s
281 7.443698 11 C s 256 -6.849177 10 C s
101 6.505847 4 C s 130 -5.964432 5 C s
97 -5.888711 4 C s 372 5.127653 14 O s
Vector 177 Occ=0.000000D+00 E= 1.152047D+00
MO Center= 1.8D-01, -7.9D-01, 7.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.669484 5 C s 252 -8.561687 10 C s
72 5.151148 3 O s 194 4.746886 8 C s
101 -4.130543 4 C s 128 -3.997563 5 C py
159 3.699567 6 C s 14 -3.501934 1 O s
254 -2.940774 10 C py 45 -2.815119 2 N py
Vector 178 Occ=0.000000D+00 E= 1.158351D+00
MO Center= -3.3D-01, -4.1D-01, 5.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -10.371089 8 C s 130 9.444539 5 C s
281 9.470203 11 C s 372 -8.799920 14 O s
343 8.266776 13 O s 14 -7.677874 1 O s
126 -6.125446 5 C s 161 -5.794397 6 C py
315 -5.505921 12 N px 317 -5.309038 12 N pz
Vector 179 Occ=0.000000D+00 E= 1.163752D+00
MO Center= -2.9D-01, 5.4D-01, -3.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.056705 6 C s 126 9.329492 5 C s
198 8.711525 8 C s 43 8.374398 2 N s
130 -6.492456 5 C s 72 -5.812748 3 O s
281 -5.662257 11 C s 101 5.620448 4 C s
97 -5.461411 4 C s 372 -5.393247 14 O s
Vector 180 Occ=0.000000D+00 E= 1.175154D+00
MO Center= -6.1D-02, -1.0D+00, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.136953 4 C s 159 -14.906839 6 C s
314 -12.364412 12 N s 198 12.134288 8 C s
252 -7.520039 10 C s 343 6.620680 13 O s
130 -6.421877 5 C s 43 -6.266263 2 N s
133 5.721330 5 C pz 281 4.961677 11 C s
Vector 181 Occ=0.000000D+00 E= 1.178664D+00
MO Center= -2.1D-01, 1.2D+00, -3.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.244063 2 N s 159 10.834788 6 C s
72 -9.481284 3 O s 101 -8.453351 4 C s
126 -7.517407 5 C s 97 7.392969 4 C s
103 -7.369167 4 C py 130 -7.346278 5 C s
194 -7.273337 8 C s 45 6.374340 2 N py
Vector 182 Occ=0.000000D+00 E= 1.189767D+00
MO Center= 4.6D-01, -8.7D-01, 3.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -7.850297 10 C s 159 7.522465 6 C s
257 -7.397729 10 C px 126 -5.385406 5 C s
198 5.018716 8 C s 201 -4.906052 8 C pz
200 -4.642690 8 C py 14 -4.463603 1 O s
281 -3.717547 11 C s 45 -3.665423 2 N py
Vector 183 Occ=0.000000D+00 E= 1.203557D+00
MO Center= 1.2D+00, -5.9D-01, 7.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.116074 6 C s 256 -13.796191 10 C s
200 -9.946132 8 C py 257 -8.844573 10 C px
201 -5.952124 8 C pz 101 -5.409521 4 C s
199 -5.416573 8 C px 72 -5.199903 3 O s
161 -5.138786 6 C py 155 -5.105347 6 C s
Vector 184 Occ=0.000000D+00 E= 1.207763D+00
MO Center= 7.6D-02, -5.4D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.748815 12 N s 256 -11.887489 10 C s
252 11.384221 10 C s 200 -8.716068 8 C py
194 -7.744004 8 C s 257 -7.538247 10 C px
101 7.048156 4 C s 259 -7.019372 10 C pz
368 7.030997 14 O s 161 -6.832850 6 C py
Vector 185 Occ=0.000000D+00 E= 1.210024D+00
MO Center= 4.6D-01, 6.5D-02, 5.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.389496 8 C s 281 9.679334 11 C s
198 -7.059359 8 C s 256 7.019529 10 C s
126 -6.676034 5 C s 99 6.408442 4 C py
223 -6.004438 9 O s 97 -5.728879 4 C s
257 5.429843 10 C px 200 5.014838 8 C py
Vector 186 Occ=0.000000D+00 E= 1.216641D+00
MO Center= 7.0D-02, 6.8D-01, -6.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -10.626936 8 C s 97 9.961813 4 C s
155 8.743041 6 C s 159 -6.658778 6 C s
256 6.448239 10 C s 257 5.514983 10 C px
200 5.263408 8 C py 14 4.680915 1 O s
161 4.635453 6 C py 130 -4.193144 5 C s
Vector 187 Occ=0.000000D+00 E= 1.230354D+00
MO Center= 3.1D-02, 8.2D-01, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.442003 4 C s 198 8.317267 8 C s
159 8.069558 6 C s 281 -6.705377 11 C s
256 -6.239956 10 C s 126 5.861226 5 C s
283 -4.640408 11 C py 130 -4.497960 5 C s
194 -4.348641 8 C s 257 -4.192027 10 C px
Vector 188 Occ=0.000000D+00 E= 1.236510D+00
MO Center= 1.8D-01, -1.4D-01, 3.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.237028 1 O s 198 -6.803952 8 C s
45 6.434257 2 N py 72 -5.952473 3 O s
195 5.071966 8 C px 223 -4.878803 9 O s
256 4.760824 10 C s 314 -4.707181 12 N s
252 4.356256 10 C s 155 4.315751 6 C s
Vector 189 Occ=0.000000D+00 E= 1.247834D+00
MO Center= -1.7D-01, -4.8D-05, -1.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.747373 8 C s 159 -13.115156 6 C s
72 10.757182 3 O s 283 10.453813 11 C py
130 -9.655989 5 C s 252 9.453245 10 C s
314 -9.434380 12 N s 194 -9.074346 8 C s
161 8.935376 6 C py 14 -8.542181 1 O s
Vector 190 Occ=0.000000D+00 E= 1.260626D+00
MO Center= 1.0D-01, 5.5D-01, 3.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.337331 5 C s 155 -16.407752 6 C s
281 14.177480 11 C s 43 -13.014508 2 N s
252 -8.496292 10 C s 128 -5.902584 5 C py
14 5.434081 1 O s 198 5.300759 8 C s
72 4.590068 3 O s 103 4.340209 4 C py
Vector 191 Occ=0.000000D+00 E= 1.272456D+00
MO Center= 1.9D-02, 3.0D-01, 1.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.172574 13 O s 126 -7.313590 5 C s
194 -7.221596 8 C s 155 6.267330 6 C s
198 -6.135998 8 C s 372 -6.126948 14 O s
14 5.273772 1 O s 43 -5.191943 2 N s
252 4.998356 10 C s 317 -4.796446 12 N pz
Vector 192 Occ=0.000000D+00 E= 1.282690D+00
MO Center= -7.7D-01, -8.2D-01, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.509246 14 O s 343 -12.798245 13 O s
317 10.410719 12 N pz 315 9.724432 12 N px
10 -9.602195 1 O s 159 9.126497 6 C s
14 8.405105 1 O s 368 -8.392226 14 O s
259 -8.052896 10 C pz 256 -7.748078 10 C s
Vector 193 Occ=0.000000D+00 E= 1.294071D+00
MO Center= -5.4D-02, 1.4D+00, -2.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 17.034542 10 C s 72 -13.115928 3 O s
68 9.048851 3 O s 45 8.830719 2 N py
103 -7.205025 4 C py 343 7.133873 13 O s
14 7.051864 1 O s 97 6.772884 4 C s
101 -6.237470 4 C s 281 -6.199610 11 C s
Vector 194 Occ=0.000000D+00 E= 1.297277D+00
MO Center= -1.3D-01, -8.2D-01, 1.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.692234 12 N s 43 8.929666 2 N s
343 -8.180742 13 O s 159 7.173026 6 C s
256 -6.795460 10 C s 339 6.188879 13 O s
252 -5.188875 10 C s 310 -5.083052 12 N s
259 -5.017396 10 C pz 101 -4.930437 4 C s
Vector 195 Occ=0.000000D+00 E= 1.312643D+00
MO Center= 1.6D-01, -1.2D-01, 3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 20.109582 11 C s 97 -16.407605 4 C s
252 -15.465606 10 C s 155 -12.880292 6 C s
72 -10.543962 3 O s 195 -10.231921 8 C px
126 10.130573 5 C s 223 8.763024 9 O s
314 8.618635 12 N s 343 -8.332077 13 O s
Vector 196 Occ=0.000000D+00 E= 1.323851D+00
MO Center= 1.3D-01, 5.2D-01, 3.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.212168 6 C s 155 -9.467200 6 C s
101 -8.441593 4 C s 43 7.961249 2 N s
314 7.954717 12 N s 97 -6.670406 4 C s
72 -6.584049 3 O s 194 6.226427 8 C s
281 -5.879748 11 C s 195 -4.901765 8 C px
Vector 197 Occ=0.000000D+00 E= 1.334105D+00
MO Center= -1.2D-01, -5.2D-01, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.013800 8 C s 126 13.862270 5 C s
97 -12.245484 4 C s 130 -11.957591 5 C s
252 10.927322 10 C s 372 10.269903 14 O s
43 9.946124 2 N s 256 -8.641639 10 C s
159 8.470703 6 C s 343 -7.992396 13 O s
Vector 198 Occ=0.000000D+00 E= 1.339714D+00
MO Center= 3.8D-01, 5.3D-01, 3.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.681003 11 C s 126 -7.315096 5 C s
194 -6.894900 8 C s 198 5.645546 8 C s
372 5.613152 14 O s 223 5.313926 9 O s
43 4.127770 2 N s 130 -4.032177 5 C s
196 4.003280 8 C py 343 -3.868079 13 O s
Vector 199 Occ=0.000000D+00 E= 1.343686D+00
MO Center= 1.7D-01, 4.3D-01, 2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 12.337347 13 O s 256 11.386935 10 C s
72 -10.277300 3 O s 101 -9.682046 4 C s
103 -9.415100 4 C py 257 9.432618 10 C px
259 8.824126 10 C pz 161 8.631750 6 C py
372 -8.613112 14 O s 315 -8.116864 12 N px
Vector 200 Occ=0.000000D+00 E= 1.366840D+00
MO Center= 4.0D-03, 1.6D-01, 1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -20.951842 11 C s 97 19.949586 4 C s
99 -9.251776 4 C py 314 9.094812 12 N s
283 -7.414658 11 C py 343 -6.667447 13 O s
198 5.529091 8 C s 252 5.280433 10 C s
339 5.191956 13 O s 155 -4.892008 6 C s
Vector 201 Occ=0.000000D+00 E= 1.376996D+00
MO Center= 1.5D-01, 4.5D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.494032 6 C s 97 -9.762152 4 C s
101 7.176804 4 C s 159 -7.080156 6 C s
100 -5.895817 4 C pz 127 -5.627977 5 C px
129 -4.535876 5 C pz 314 -4.392837 12 N s
98 -4.251294 4 C px 194 -3.949248 8 C s
Vector 202 Occ=0.000000D+00 E= 1.383644D+00
MO Center= 5.3D-01, -4.0D-01, 3.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.820926 6 C s 97 12.306535 4 C s
126 -10.524787 5 C s 196 -7.028274 8 C py
43 -5.353098 2 N s 72 4.928316 3 O s
128 4.333669 5 C py 157 -4.083990 6 C py
158 -3.542119 6 C pz 259 -3.558156 10 C pz
Vector 203 Occ=0.000000D+00 E= 1.404538D+00
MO Center= 1.1D-01, 5.0D-01, 9.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.553300 4 C s 159 9.867882 6 C s
281 -9.840176 11 C s 253 -6.196356 10 C px
314 6.206876 12 N s 283 6.081832 11 C py
157 -5.759767 6 C py 43 -5.477762 2 N s
256 -5.301828 10 C s 196 -5.081531 8 C py
Vector 204 Occ=0.000000D+00 E= 1.421280D+00
MO Center= 6.3D-01, 2.4D-01, 4.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.323643 6 C s 194 -11.591205 8 C s
196 -8.250703 8 C py 281 8.173650 11 C s
43 6.250536 2 N s 126 -6.274501 5 C s
198 6.202694 8 C s 223 -5.633180 9 O s
256 -5.302671 10 C s 157 -5.261235 6 C py
Vector 205 Occ=0.000000D+00 E= 1.448722D+00
MO Center= 3.2D-01, 7.5D-02, 3.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 24.505642 10 C s 281 -18.806645 11 C s
194 -13.411151 8 C s 97 11.011332 4 C s
126 -8.524102 5 C s 159 6.651533 6 C s
155 6.302437 6 C s 310 -4.346632 12 N s
132 4.306549 5 C py 282 -4.072324 11 C px
Vector 206 Occ=0.000000D+00 E= 1.463070D+00
MO Center= 1.9D-01, 4.7D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.053376 4 C s 155 11.614169 6 C s
281 -8.066132 11 C s 159 -7.550019 6 C s
101 6.274176 4 C s 126 -6.300314 5 C s
314 -5.456632 12 N s 252 4.817510 10 C s
310 4.504291 12 N s 39 -3.926601 2 N s
Vector 207 Occ=0.000000D+00 E= 1.474722D+00
MO Center= -4.4D-01, 5.7D-01, -5.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.783131 6 C s 101 -7.920909 4 C s
97 7.780667 4 C s 39 -5.828147 2 N s
314 -5.476021 12 N s 103 -4.945236 4 C py
343 4.911949 13 O s 281 -4.426801 11 C s
194 -4.229640 8 C s 155 -4.054289 6 C s
Vector 208 Occ=0.000000D+00 E= 1.491150D+00
MO Center= 1.5D-01, 6.2D-01, 1.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -17.954307 11 C s 97 16.854254 4 C s
252 14.561666 10 C s 155 14.071398 6 C s
126 -12.778295 5 C s 194 -11.123371 8 C s
43 -7.293074 2 N s 99 -5.864078 4 C py
195 5.488827 8 C px 223 -5.317678 9 O s
Vector 209 Occ=0.000000D+00 E= 1.498686D+00
MO Center= 2.0D-02, 7.1D-01, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 6.514619 11 C py 99 5.918228 4 C py
97 -5.654654 4 C s 126 -4.680919 5 C s
252 4.697837 10 C s 253 -4.303780 10 C px
161 4.222322 6 C py 132 -3.870811 5 C py
310 -3.830122 12 N s 155 3.399020 6 C s
Vector 210 Occ=0.000000D+00 E= 1.512021D+00
MO Center= -5.5D-01, 5.0D-01, -6.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 14.883300 11 C s 97 -7.330727 4 C s
252 -6.943761 10 C s 99 3.677345 4 C py
198 3.119649 8 C s 43 3.001666 2 N s
130 -2.802385 5 C s 100 2.741984 4 C pz
39 2.691583 2 N s 254 -2.501514 10 C py
Vector 211 Occ=0.000000D+00 E= 1.527302D+00
MO Center= -2.1D-03, -4.7D-03, 9.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.863811 5 C s 155 -8.046655 6 C s
97 -6.757163 4 C s 223 6.250005 9 O s
198 6.019147 8 C s 195 -4.068926 8 C px
130 -4.023423 5 C s 132 3.482276 5 C py
43 3.454452 2 N s 103 -3.188308 4 C py
Vector 212 Occ=0.000000D+00 E= 1.546770D+00
MO Center= -2.9D-01, -8.5D-01, 2.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.489348 4 C s 283 -9.048941 11 C py
159 -8.934072 6 C s 155 7.162577 6 C s
99 -6.368285 4 C py 198 -5.882637 8 C s
39 -5.208447 2 N s 100 -4.945096 4 C pz
253 4.872781 10 C px 194 -4.833061 8 C s
Vector 213 Occ=0.000000D+00 E= 1.579397D+00
MO Center= 4.8D-01, 7.1D-01, 6.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.271219 5 C s 198 6.231167 8 C s
314 -3.814710 12 N s 101 3.367809 4 C s
281 3.137109 11 C s 257 -2.887500 10 C px
132 2.846412 5 C py 390 -2.762901 15 H s
194 2.728362 8 C s 160 2.654471 6 C px
Vector 214 Occ=0.000000D+00 E= 1.598343D+00
MO Center= 5.0D-01, -1.5D-01, 4.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.676423 6 C s 194 -10.806859 8 C s
126 -9.652902 5 C s 196 -4.652874 8 C py
39 4.160108 2 N s 157 -4.007298 6 C py
254 3.990238 10 C py 281 -3.401103 11 C s
314 2.903368 12 N s 160 -2.888605 6 C px
Vector 215 Occ=0.000000D+00 E= 1.621715D+00
MO Center= 1.3D-01, 8.1D-01, 3.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.570510 6 C s 281 -6.202164 11 C s
252 5.878915 10 C s 256 -3.895058 10 C s
101 -3.660729 4 C s 254 3.646786 10 C py
194 -3.517832 8 C s 310 3.431872 12 N s
223 -3.325245 9 O s 195 3.199535 8 C px
Vector 216 Occ=0.000000D+00 E= 1.669153D+00
MO Center= -5.3D-01, 7.1D-01, -6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.453406 2 N s 198 -3.263235 8 C s
194 3.093291 8 C s 159 2.844344 6 C s
41 -2.534371 2 N py 130 2.428714 5 C s
100 2.362846 4 C pz 254 -2.370133 10 C py
103 -2.241447 4 C py 101 -2.155182 4 C s
Vector 217 Occ=0.000000D+00 E= 1.679002D+00
MO Center= 1.1D+00, -4.1D-01, 7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.535152 6 C s 200 -4.010098 8 C py
256 -3.802488 10 C s 257 -3.337656 10 C px
281 -3.186631 11 C s 253 3.139231 10 C px
314 -2.962512 12 N s 39 2.753519 2 N s
198 -2.757945 8 C s 170 -2.734029 6 C dxy
Vector 218 Occ=0.000000D+00 E= 1.697421D+00
MO Center= 2.9D-01, -6.1D-01, 2.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 12.170498 11 C s 310 -9.932346 12 N s
155 -9.098260 6 C s 126 8.849579 5 C s
39 -8.050136 2 N s 254 -7.434099 10 C py
194 7.305410 8 C s 312 -5.370246 12 N py
100 -3.917912 4 C pz 252 -3.879821 10 C s
Vector 219 Occ=0.000000D+00 E= 1.702313D+00
MO Center= 1.3D-01, 3.0D-01, -5.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.503556 2 N pz 281 -3.421847 11 C s
39 3.318119 2 N s 99 -3.174162 4 C py
159 3.088035 6 C s 155 2.890447 6 C s
101 -2.851260 4 C s 103 -2.696910 4 C py
131 -2.371192 5 C px 161 2.219089 6 C py
Vector 220 Occ=0.000000D+00 E= 1.729155D+00
MO Center= -1.4D-01, -8.2D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.208674 11 C py 99 5.949590 4 C py
97 -5.072301 4 C s 281 4.103384 11 C s
196 -3.932165 8 C py 198 -3.547572 8 C s
253 -3.323051 10 C px 310 -3.156143 12 N s
223 -3.046413 9 O s 252 2.772833 10 C s
Vector 221 Occ=0.000000D+00 E= 1.754961D+00
MO Center= 3.0D-01, -3.0D-01, 1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.239104 6 C s 101 -4.064234 4 C s
41 -3.420204 2 N py 310 3.328721 12 N s
100 3.216375 4 C pz 194 -3.144401 8 C s
103 -3.106211 4 C py 126 -2.592123 5 C s
252 2.490626 10 C s 68 2.049589 3 O s
Vector 222 Occ=0.000000D+00 E= 1.791307D+00
MO Center= 1.2D-01, -1.4D+00, 5.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -3.835351 14 O s 310 3.810124 12 N s
311 -3.668125 12 N px 313 -3.614496 12 N pz
339 3.198228 13 O s 252 3.072727 10 C s
39 2.881932 2 N s 43 -2.728279 2 N s
281 -2.727913 11 C s 314 -2.595679 12 N s
Vector 223 Occ=0.000000D+00 E= 1.805919D+00
MO Center= -5.4D-01, 9.1D-01, -5.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.128088 2 N pz 10 4.084466 1 O s
99 -3.769413 4 C py 281 -3.593247 11 C s
126 -3.533802 5 C s 155 3.264650 6 C s
43 3.129124 2 N s 41 2.925691 2 N py
68 -2.752352 3 O s 40 2.356406 2 N px
Vector 224 Occ=0.000000D+00 E= 1.821535D+00
MO Center= -5.7D-01, 4.9D-01, -7.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.283110 2 N py 68 -4.017151 3 O s
252 3.852087 10 C s 43 -3.239760 2 N s
42 2.800127 2 N pz 10 2.707351 1 O s
101 2.319027 4 C s 14 2.100745 1 O s
100 -1.985602 4 C pz 159 -1.917058 6 C s
Vector 225 Occ=0.000000D+00 E= 1.838961D+00
MO Center= -2.3D-01, 1.0D+00, -2.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.412295 12 N s 256 -5.723788 10 C s
126 -5.113579 5 C s 310 -4.998337 12 N s
97 -4.272732 4 C s 155 3.836793 6 C s
39 3.610717 2 N s 198 3.150319 8 C s
142 -2.865288 5 C dxz 257 -2.758611 10 C px
Vector 226 Occ=0.000000D+00 E= 1.846231D+00
MO Center= -2.5D-01, -3.0D-01, -1.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.086974 2 N s 43 -7.105432 2 N s
310 6.552127 12 N s 314 -6.419416 12 N s
159 -6.362961 6 C s 256 5.749210 10 C s
101 3.922460 4 C s 283 3.781826 11 C py
97 -3.377678 4 C s 198 -3.366573 8 C s
Vector 227 Occ=0.000000D+00 E= 1.876827D+00
MO Center= 1.1D-01, 1.3D-01, 4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.417805 2 N s 310 -5.069464 12 N s
155 -3.730944 6 C s 43 -3.115907 2 N s
159 -3.002123 6 C s 172 -2.826800 6 C dyy
339 2.791758 13 O s 194 -2.766656 8 C s
142 2.605195 5 C dxz 196 2.581566 8 C py
Vector 228 Occ=0.000000D+00 E= 1.884059D+00
MO Center= -5.6D-01, 1.3D-01, -3.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.498699 12 N s 99 -6.305100 4 C py
283 -6.235480 11 C py 97 5.826919 4 C s
281 -5.242862 11 C s 314 -4.980627 12 N s
159 -4.539866 6 C s 256 4.172730 10 C s
155 3.953868 6 C s 39 2.580314 2 N s
Vector 229 Occ=0.000000D+00 E= 1.898648D+00
MO Center= 1.0D-01, -4.9D-01, 6.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 5.307606 11 C py 97 -4.708469 4 C s
310 4.262386 12 N s 252 3.717531 10 C s
198 -3.455905 8 C s 99 3.007216 4 C py
130 2.769562 5 C s 39 2.677538 2 N s
115 2.274658 4 C dyz 372 -2.237476 14 O s
Vector 230 Occ=0.000000D+00 E= 1.911139D+00
MO Center= 1.4D-01, 5.6D-02, -3.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.081041 2 N s 310 -5.725383 12 N s
256 -4.933744 10 C s 314 4.771820 12 N s
161 -3.543874 6 C py 257 -3.549837 10 C px
200 -3.147615 8 C py 43 -3.090597 2 N s
223 2.754283 9 O s 101 2.649171 4 C s
Vector 231 Occ=0.000000D+00 E= 1.939067D+00
MO Center= -1.8D-01, 7.7D-01, -2.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.924766 2 N s 97 -5.320864 4 C s
314 -4.858568 12 N s 115 -3.546434 4 C dyz
252 3.502841 10 C s 310 3.347578 12 N s
389 3.276415 15 H s 144 -2.943610 5 C dyz
112 -2.928749 4 C dxy 256 2.872776 10 C s
Vector 232 Occ=0.000000D+00 E= 1.957380D+00
MO Center= -5.5D-02, 1.0D-01, 2.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.782725 4 C s 283 -7.655228 11 C py
99 -5.709401 4 C py 281 -4.176836 11 C s
253 3.931114 10 C px 43 -3.328135 2 N s
143 3.248877 5 C dyy 155 3.226572 6 C s
389 -2.809827 15 H s 126 -2.757603 5 C s
Vector 233 Occ=0.000000D+00 E= 2.076317D+00
MO Center= 5.1D-01, -1.3D+00, 6.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.522768 12 N s 198 -3.689216 8 C s
298 3.340954 11 C dyy 194 -2.791402 8 C s
253 2.690208 10 C px 130 2.522702 5 C s
248 -2.424899 10 C s 266 -2.355450 10 C dxx
211 2.249390 8 C dyy 223 -2.257915 9 O s
Vector 234 Occ=0.000000D+00 E= 2.089036D+00
MO Center= 5.9D-01, 3.3D-02, 1.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.759926 2 N s 122 3.859072 5 C s
298 3.750558 11 C dyy 143 3.500433 5 C dyy
151 -3.324244 6 C s 93 -3.133221 4 C s
169 -3.116388 6 C dxx 389 -2.773991 15 H s
176 2.747726 7 H s 172 -2.466819 6 C dyy
Vector 235 Occ=0.000000D+00 E= 2.100191D+00
MO Center= -6.4D-01, 1.4D+00, -1.0D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.682712 11 C s 252 -6.589651 10 C s
126 6.027603 5 C s 97 -5.157039 4 C s
194 4.558085 8 C s 155 -3.987819 6 C s
310 -3.480221 12 N s 198 3.071195 8 C s
254 -3.036373 10 C py 176 -2.812092 7 H s
Vector 236 Occ=0.000000D+00 E= 2.123335D+00
MO Center= 7.4D-03, -1.5D+00, 3.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.750148 10 C s 281 -4.087248 11 C s
254 3.107577 10 C py 194 -3.072337 8 C s
126 -2.430542 5 C s 97 2.237923 4 C s
155 2.209979 6 C s 39 1.954958 2 N s
314 1.919485 12 N s 198 1.862602 8 C s
Vector 237 Occ=0.000000D+00 E= 2.214854D+00
MO Center= -3.7D-01, -1.5D-01, -1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 8.065876 10 C s 198 -7.195404 8 C s
257 5.154851 10 C px 143 4.750471 5 C dyy
389 -4.688411 15 H s 310 4.495438 12 N s
259 4.112245 10 C pz 130 3.575254 5 C s
287 -3.408248 11 C py 176 3.339192 7 H s
Vector 238 Occ=0.000000D+00 E= 2.243756D+00
MO Center= -9.2D-02, 2.2D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 6.380395 7 H s 143 6.141206 5 C dyy
389 -5.432184 15 H s 171 -5.225622 6 C dxz
281 4.778028 11 C s 151 -4.730773 6 C s
122 4.442276 5 C s 169 -4.271645 6 C dxx
310 -4.088530 12 N s 174 -3.375576 6 C dzz
Vector 239 Occ=0.000000D+00 E= 2.288303D+00
MO Center= -4.0D-01, 1.8D-01, -3.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.846705 7 H s 389 -3.582235 15 H s
314 -3.538913 12 N s 155 3.476140 6 C s
143 3.425643 5 C dyy 171 -3.201145 6 C dxz
126 -3.001045 5 C s 169 -2.622354 6 C dxx
151 -2.427633 6 C s 194 -2.313643 8 C s
Vector 240 Occ=0.000000D+00 E= 2.313837D+00
MO Center= -4.5D-01, -1.7D-01, -2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.911321 2 N s 143 -2.365860 5 C dyy
114 2.207464 4 C dyy 122 -2.197384 5 C s
93 2.167335 4 C s 298 -2.177046 11 C dyy
248 2.078941 10 C s 296 2.074943 11 C dxy
151 2.044668 6 C s 389 1.984457 15 H s
Vector 241 Occ=0.000000D+00 E= 2.381645D+00
MO Center= 1.5D-01, -8.2D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -3.727255 12 N s 298 3.692372 11 C dyy
195 -3.334496 8 C px 283 3.253445 11 C py
159 3.205820 6 C s 97 -2.998094 4 C s
99 2.996556 4 C py 266 -3.000318 10 C dxx
281 2.894120 11 C s 93 -2.415521 4 C s
Vector 242 Occ=0.000000D+00 E= 2.426296D+00
MO Center= 2.5D-01, -1.8D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.874674 6 C s 176 6.031974 7 H s
389 -5.382897 15 H s 170 -5.049131 6 C dxy
298 -4.989629 11 C dyy 126 -4.777349 5 C s
171 -4.683324 6 C dxz 209 -4.621186 8 C dxy
39 4.558850 2 N s 143 4.398387 5 C dyy
Vector 243 Occ=0.000000D+00 E= 2.495472D+00
MO Center= -2.7D-01, -1.2D+00, 1.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 5.935081 12 N s 314 -5.742444 12 N s
368 -5.031633 14 O s 339 -4.929751 13 O s
223 -3.664138 9 O s 68 -3.635794 3 O s
39 2.513689 2 N s 194 2.463116 8 C s
252 2.462494 10 C s 312 -2.267338 12 N py
Vector 244 Occ=0.000000D+00 E= 2.509714D+00
MO Center= -5.3D-01, 1.3D+00, -9.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.261261 2 N s 68 -6.557117 3 O s
10 -4.669177 1 O s 310 -4.525283 12 N s
97 -3.811885 4 C s 281 3.812036 11 C s
101 -3.579561 4 C s 70 3.467815 3 O py
159 3.373246 6 C s 43 -3.124071 2 N s
Vector 245 Occ=0.000000D+00 E= 2.519663D+00
MO Center= -5.1D-02, 9.0D-01, -3.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.307283 7 H s 39 2.977055 2 N s
143 2.784177 5 C dyy 126 2.735665 5 C s
389 -2.726203 15 H s 252 -2.669457 10 C s
113 -2.552176 4 C dxz 170 -2.553676 6 C dxy
209 -2.519696 8 C dxy 10 -2.505623 1 O s
Vector 246 Occ=0.000000D+00 E= 2.536813D+00
MO Center= 6.9D-01, -9.6D-01, 4.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -5.312524 14 O s 159 5.262739 6 C s
256 -5.237742 10 C s 223 4.863396 9 O s
155 -4.464886 6 C s 209 4.135552 8 C dxy
257 -3.586433 10 C px 200 -3.304071 8 C py
170 3.130712 6 C dxy 389 3.010655 15 H s
Vector 247 Occ=0.000000D+00 E= 2.560006D+00
MO Center= 1.7D-01, -1.2D+00, 3.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.188277 13 O s 223 -6.123416 9 O s
10 5.269167 1 O s 281 -4.936236 11 C s
313 -4.766270 12 N pz 195 4.187959 8 C px
155 4.145501 6 C s 97 4.093946 4 C s
368 -4.006375 14 O s 252 3.775624 10 C s
Vector 248 Occ=0.000000D+00 E= 2.571769D+00
MO Center= -7.1D-01, 9.1D-01, -1.1D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.265563 1 O s 159 6.674281 6 C s
68 -5.978007 3 O s 41 5.753298 2 N py
101 -4.615518 4 C s 42 4.276364 2 N pz
339 -3.856734 13 O s 13 3.541482 1 O pz
99 -3.447513 4 C py 72 -3.285544 3 O s
Vector 249 Occ=0.000000D+00 E= 2.598130D+00
MO Center= 6.9D-01, -1.3D+00, 4.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.475932 9 O s 159 -6.623240 6 C s
256 3.813048 10 C s 368 -3.791009 14 O s
194 -3.533458 8 C s 101 3.412254 4 C s
190 -3.366184 8 C s 200 3.127592 8 C py
252 -3.128964 10 C s 253 2.894820 10 C px
Vector 250 Occ=0.000000D+00 E= 2.681836D+00
MO Center= -1.9D-01, -1.6D+00, 4.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.351271 12 N s 97 3.408328 4 C s
281 -3.202422 11 C s 343 -2.918067 13 O s
43 -2.794779 2 N s 372 -2.765995 14 O s
326 2.436407 12 N dxz 256 -2.333908 10 C s
368 2.272879 14 O s 14 2.084706 1 O s
Vector 251 Occ=0.000000D+00 E= 2.689307D+00
MO Center= -7.5D-01, 1.8D+00, -1.2D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.786063 2 N s 314 3.717562 12 N s
57 3.391906 2 N dyz 14 -3.075111 1 O s
72 -2.613753 3 O s 68 2.004607 3 O s
343 -1.967415 13 O s 256 -1.946636 10 C s
259 -1.852673 10 C pz 54 1.819400 2 N dxy
Vector 252 Occ=0.000000D+00 E= 2.748053D+00
MO Center= 5.9D-01, 3.2D-01, 7.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.881649 8 C s 130 -3.866694 5 C s
252 3.231645 10 C s 283 3.167279 11 C py
97 -2.779400 4 C s 39 2.325510 2 N s
310 -2.322833 12 N s 99 1.968536 4 C py
372 1.874912 14 O s 101 1.736904 4 C s
Vector 253 Occ=0.000000D+00 E= 2.825650D+00
MO Center= 6.9D-01, 6.1D-01, 6.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.071867 2 N s 97 -2.579565 4 C s
223 2.231779 9 O s 159 -2.047689 6 C s
310 -1.906465 12 N s 389 -1.799440 15 H s
283 1.779266 11 C py 314 -1.784775 12 N s
101 1.551879 4 C s 196 1.522688 8 C py
Vector 254 Occ=0.000000D+00 E= 2.862908D+00
MO Center= 7.8D-01, 1.3D+00, 8.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.328928 7 H s 223 -3.923951 9 O s
155 3.736842 6 C s 97 -3.518901 4 C s
389 2.964384 15 H s 195 2.915437 8 C px
283 2.887853 11 C py 99 2.364074 4 C py
156 -2.277476 6 C px 196 -2.283669 8 C py
Vector 255 Occ=0.000000D+00 E= 2.912183D+00
MO Center= 6.7D-01, 4.5D-01, 6.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.253116 5 C s 155 -5.725200 6 C s
128 -3.664844 5 C py 156 2.609564 6 C px
389 2.313759 15 H s 97 -2.184886 4 C s
252 -2.078864 10 C s 198 -1.974239 8 C s
158 1.920256 6 C pz 130 1.891558 5 C s
Vector 256 Occ=0.000000D+00 E= 2.933990D+00
MO Center= -9.0D-02, 1.3D-01, -1.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -4.841888 11 C s 155 4.608012 6 C s
126 -2.997007 5 C s 99 -2.333997 4 C py
389 -2.268579 15 H s 176 2.248973 7 H s
143 2.198470 5 C dyy 161 2.065174 6 C py
151 -2.003879 6 C s 122 1.940875 5 C s
Vector 257 Occ=0.000000D+00 E= 2.948416D+00
MO Center= 4.9D-01, 2.9D-01, 4.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.494449 6 C s 314 2.986884 12 N s
126 -2.825155 5 C s 156 -1.795650 6 C px
223 -1.788096 9 O s 176 1.773063 7 H s
158 -1.661034 6 C pz 159 -1.663338 6 C s
101 1.506594 4 C s 195 1.419118 8 C px
Vector 258 Occ=0.000000D+00 E= 2.976107D+00
MO Center= 5.9D-01, 3.5D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.078693 6 C s 256 4.635488 10 C s
159 -4.415351 6 C s 126 -3.683360 5 C s
200 2.618911 8 C py 252 2.460620 10 C s
194 -2.418174 8 C s 287 -2.419767 11 C py
389 -2.421716 15 H s 161 2.324066 6 C py
Vector 259 Occ=0.000000D+00 E= 3.049531D+00
MO Center= -4.2D-02, 1.6D-01, 1.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.464852 5 C s 314 1.831545 12 N s
155 -1.732426 6 C s 252 -1.654038 10 C s
343 -1.573163 13 O s 122 -1.433958 5 C s
41 1.330805 2 N py 159 -1.307129 6 C s
68 -1.264522 3 O s 389 1.236707 15 H s
Vector 260 Occ=0.000000D+00 E= 3.080830D+00
MO Center= 4.5D-01, 4.8D-01, 4.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.008483 5 C s 155 -4.515422 6 C s
198 3.402823 8 C s 314 3.194506 12 N s
43 3.034562 2 N s 128 -2.558219 5 C py
97 -2.297205 4 C s 10 2.272991 1 O s
310 -2.037667 12 N s 122 -2.016738 5 C s
Vector 261 Occ=0.000000D+00 E= 3.098973D+00
MO Center= 3.8D-01, 5.4D-01, 3.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.424349 10 C s 159 3.391564 6 C s
155 2.681336 6 C s 39 2.158927 2 N s
281 -2.153860 11 C s 101 -1.983507 4 C s
14 -1.768164 1 O s 10 1.736652 1 O s
368 1.588548 14 O s 99 -1.552080 4 C py
Vector 262 Occ=0.000000D+00 E= 3.132854D+00
MO Center= -1.3D-01, 2.1D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.411729 6 C s 101 3.230723 4 C s
43 -2.907277 2 N s 14 2.848555 1 O s
97 -2.774788 4 C s 372 2.345946 14 O s
155 1.934689 6 C s 10 -1.877443 1 O s
267 1.882373 10 C dxy 277 1.702865 11 C s
Vector 263 Occ=0.000000D+00 E= 3.149423D+00
MO Center= 5.6D-01, -1.5D-01, 3.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.082754 9 O s 198 6.269993 8 C s
155 -6.100890 6 C s 126 4.648487 5 C s
372 4.010422 14 O s 130 -3.811050 5 C s
101 2.868762 4 C s 194 2.831705 8 C s
195 -2.778497 8 C px 159 -2.750373 6 C s
Vector 264 Occ=0.000000D+00 E= 3.163062D+00
MO Center= 5.2D-01, -9.0D-01, 6.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.695744 12 N s 343 -6.211264 13 O s
339 5.802423 13 O s 223 4.795981 9 O s
198 4.006253 8 C s 126 3.462047 5 C s
256 -2.845614 10 C s 281 2.802699 11 C s
155 -2.504130 6 C s 101 2.444859 4 C s
Vector 265 Occ=0.000000D+00 E= 3.179743D+00
MO Center= -7.1D-02, 4.4D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.796947 6 C s 314 -3.675608 12 N s
126 -3.047078 5 C s 194 -2.658243 8 C s
283 -2.601497 11 C py 368 -2.326113 14 O s
372 2.241470 14 O s 72 2.203567 3 O s
128 1.804285 5 C py 99 -1.777899 4 C py
Vector 266 Occ=0.000000D+00 E= 3.209258D+00
MO Center= -2.1D-01, 1.5D-01, -3.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.207962 2 N s 72 -7.507690 3 O s
101 -6.769615 4 C s 103 -5.381582 4 C py
314 -5.360382 12 N s 68 5.156404 3 O s
368 -5.167923 14 O s 372 4.918999 14 O s
10 4.864420 1 O s 223 4.648693 9 O s
Vector 267 Occ=0.000000D+00 E= 3.232585D+00
MO Center= -4.4D-01, 9.2D-01, -9.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.162401 1 O s 10 -8.713234 1 O s
43 -6.803092 2 N s 72 -5.619866 3 O s
45 5.408026 2 N py 198 -4.782153 8 C s
46 4.035743 2 N pz 314 -3.612818 12 N s
343 3.288695 13 O s 285 2.837776 11 C s
Vector 268 Occ=0.000000D+00 E= 3.237990D+00
MO Center= 2.0D-01, 1.3D+00, -4.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.194002 3 O s 101 6.491168 4 C s
159 -6.432307 6 C s 68 -6.052008 3 O s
103 5.053450 4 C py 45 -4.772627 2 N py
43 -4.190384 2 N s 194 4.050535 8 C s
155 -3.810706 6 C s 131 3.491760 5 C px
Vector 269 Occ=0.000000D+00 E= 3.252703D+00
MO Center= -1.3D-01, -7.3D-01, 2.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 9.965011 14 O s 343 -8.808861 13 O s
368 -7.143095 14 O s 339 5.837118 13 O s
317 5.749267 12 N pz 14 5.106290 1 O s
315 4.988331 12 N px 10 -4.635848 1 O s
159 3.848736 6 C s 198 3.429852 8 C s
Vector 270 Occ=0.000000D+00 E= 3.261011D+00
MO Center= 1.6D-01, -1.4D-01, 1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.948877 14 O s 72 6.791363 3 O s
343 -6.225152 13 O s 223 -5.955074 9 O s
368 -5.877037 14 O s 14 -5.642683 1 O s
68 -5.600047 3 O s 10 4.905099 1 O s
339 4.819104 13 O s 45 -4.015671 2 N py
Vector 271 Occ=0.000000D+00 E= 3.262500D+00
MO Center= -5.4D-02, -3.1D-01, 2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.306358 12 N s 43 9.004518 2 N s
72 -8.136278 3 O s 343 -7.912201 13 O s
159 7.199069 6 C s 101 -6.432689 4 C s
339 6.262140 13 O s 68 5.496317 3 O s
368 3.871061 14 O s 256 -3.629485 10 C s
Vector 272 Occ=0.000000D+00 E= 3.292250D+00
MO Center= 6.3D-01, 6.3D-01, 5.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.135974 9 O s 252 -5.770486 10 C s
198 4.915641 8 C s 72 3.814132 3 O s
97 3.242190 4 C s 68 -2.934884 3 O s
43 -2.743912 2 N s 101 2.742560 4 C s
195 -2.698740 8 C px 130 -2.505510 5 C s
Vector 273 Occ=0.000000D+00 E= 3.302829D+00
MO Center= -1.5D-03, -2.5D-03, 1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.246102 13 O s 72 -6.020308 3 O s
314 -5.282088 12 N s 198 -4.833454 8 C s
68 4.301994 3 O s 256 4.163000 10 C s
259 4.059617 10 C pz 372 -4.024274 14 O s
315 -3.867887 12 N px 317 -3.871743 12 N pz
Vector 274 Occ=0.000000D+00 E= 3.336384D+00
MO Center= 3.2D-01, 4.0D-01, 3.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.783703 9 O s 252 -4.114442 10 C s
126 3.367723 5 C s 159 -3.377254 6 C s
195 -2.962039 8 C px 10 -2.737579 1 O s
43 -2.320676 2 N s 372 -2.183305 14 O s
368 2.154404 14 O s 155 -1.886908 6 C s
Vector 275 Occ=0.000000D+00 E= 3.345198D+00
MO Center= 3.6D-01, 6.9D-01, 4.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.229489 10 C s 194 -3.728925 8 C s
198 2.295737 8 C s 372 2.218894 14 O s
130 -2.148591 5 C s 126 -2.065378 5 C s
314 -2.073265 12 N s 368 -1.896860 14 O s
281 1.830038 11 C s 248 -1.749318 10 C s
Vector 276 Occ=0.000000D+00 E= 3.364424D+00
MO Center= 3.4D-01, 2.6D-01, 3.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.300931 4 C s 43 -2.903875 2 N s
159 2.548436 6 C s 14 2.353543 1 O s
126 -2.311704 5 C s 314 2.193138 12 N s
176 1.884067 7 H s 93 -1.854676 4 C s
194 -1.613883 8 C s 45 1.567469 2 N py
Vector 277 Occ=0.000000D+00 E= 3.381973D+00
MO Center= 4.6D-01, 8.7D-01, 4.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.008996 6 C s 194 -6.228283 8 C s
97 4.176648 4 C s 281 -4.158066 11 C s
128 4.071902 5 C py 126 -3.465191 5 C s
198 3.423304 8 C s 256 -3.007818 10 C s
99 -2.829901 4 C py 157 -2.833499 6 C py
Vector 278 Occ=0.000000D+00 E= 3.407171D+00
MO Center= 5.4D-01, 6.2D-01, 6.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.860379 5 C s 159 -6.167171 6 C s
256 4.946639 10 C s 343 4.491583 13 O s
339 -3.395769 13 O s 259 3.057886 10 C pz
314 -2.983497 12 N s 257 2.907090 10 C px
97 -2.776045 4 C s 200 2.780812 8 C py
Vector 279 Occ=0.000000D+00 E= 3.453116D+00
MO Center= 9.8D-01, 3.8D-01, 8.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.983498 6 C s 126 5.693849 5 C s
194 4.607953 8 C s 97 -3.529696 4 C s
252 -3.403426 10 C s 281 2.426808 11 C s
156 2.369734 6 C px 128 -2.317613 5 C py
158 2.155751 6 C pz 310 2.089481 12 N s
Vector 280 Occ=0.000000D+00 E= 3.468646D+00
MO Center= 8.3D-01, -5.9D-02, 6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.036332 6 C s 339 -2.748864 13 O s
97 2.718717 4 C s 101 -2.351717 4 C s
157 -1.921088 6 C py 343 1.869994 13 O s
212 -1.725987 8 C dyz 131 -1.618374 5 C px
368 1.615097 14 O s 252 -1.605549 10 C s
Vector 281 Occ=0.000000D+00 E= 3.487931D+00
MO Center= 2.9D-01, 1.5D-01, 3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.902313 6 C s 97 2.823958 4 C s
252 -2.371210 10 C s 39 -1.995076 2 N s
68 1.992373 3 O s 126 -1.804960 5 C s
122 1.671666 5 C s 194 -1.633469 8 C s
281 1.532932 11 C s 266 -1.432517 10 C dxx
Vector 282 Occ=0.000000D+00 E= 3.517407D+00
MO Center= 5.0D-01, 8.5D-02, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.907138 11 C s 310 -3.315427 12 N s
159 3.229284 6 C s 101 -3.176909 4 C s
194 -3.109923 8 C s 254 -2.720435 10 C py
339 2.600012 13 O s 209 -2.434929 8 C dxy
223 -2.197169 9 O s 190 1.952820 8 C s
Vector 283 Occ=0.000000D+00 E= 3.525244D+00
MO Center= 6.2D-01, 5.2D-01, 5.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -5.156267 10 C s 159 4.902856 6 C s
101 -3.936605 4 C s 97 2.880236 4 C s
39 -2.803469 2 N s 195 -2.101780 8 C px
170 -1.879174 6 C dxy 314 1.860826 12 N s
194 -1.701923 8 C s 283 -1.697130 11 C py
Vector 284 Occ=0.000000D+00 E= 3.545933D+00
MO Center= 7.2D-02, 9.9D-01, 2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.091659 5 C s 252 -3.677556 10 C s
100 -3.469720 4 C pz 281 3.431576 11 C s
98 -2.996406 4 C px 97 -2.726212 4 C s
389 -2.075755 15 H s 129 -2.000621 5 C pz
282 1.944786 11 C px 283 -1.795472 11 C py
Vector 285 Occ=0.000000D+00 E= 3.559537D+00
MO Center= 7.2D-01, 1.3D-01, 5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.138477 11 C s 97 -4.210171 4 C s
194 3.579965 8 C s 195 -3.197641 8 C px
252 -3.207589 10 C s 253 -3.096525 10 C px
256 -2.791036 10 C s 283 2.462535 11 C py
198 2.345860 8 C s 254 -2.355051 10 C py
Vector 286 Occ=0.000000D+00 E= 3.576314D+00
MO Center= 3.4D-01, 3.0D-01, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.633604 4 C s 126 -6.042262 5 C s
281 -4.537116 11 C s 155 4.404838 6 C s
128 3.548188 5 C py 194 -3.494023 8 C s
159 2.912317 6 C s 156 -2.591513 6 C px
99 -2.383236 4 C py 257 -2.376126 10 C px
Vector 287 Occ=0.000000D+00 E= 3.603188D+00
MO Center= 2.1D-01, 1.1D-01, 1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.052872 11 C s 97 -5.163784 4 C s
194 4.707676 8 C s 252 -3.185242 10 C s
99 3.055547 4 C py 283 2.820749 11 C py
155 -2.625556 6 C s 198 -2.340261 8 C s
159 -2.048332 6 C s 257 2.017675 10 C px
Vector 288 Occ=0.000000D+00 E= 3.633731D+00
MO Center= -5.0D-02, 5.5D-01, -9.9D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.034294 8 C s 252 -3.712977 10 C s
155 -2.897268 6 C s 314 2.717331 12 N s
253 -2.141819 10 C px 343 -1.579288 13 O s
159 1.556742 6 C s 256 -1.469769 10 C s
99 1.414018 4 C py 195 -1.401850 8 C px
Vector 289 Occ=0.000000D+00 E= 3.642596D+00
MO Center= 5.0D-01, 7.9D-01, 6.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.888382 6 C s 161 -2.714114 6 C py
198 -2.463488 8 C s 281 2.333612 11 C s
159 2.255723 6 C s 130 2.108632 5 C s
126 -2.040730 5 C s 128 2.038579 5 C py
158 -1.806354 6 C pz 200 -1.787463 8 C py
Vector 290 Occ=0.000000D+00 E= 3.663326D+00
MO Center= 2.0D-01, 2.0D-02, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.901054 4 C s 281 -4.723218 11 C s
198 -3.098946 8 C s 99 -2.850916 4 C py
159 -2.325453 6 C s 196 2.256610 8 C py
130 2.221152 5 C s 157 2.025429 6 C py
194 2.033367 8 C s 283 -1.888672 11 C py
Vector 291 Occ=0.000000D+00 E= 3.678163D+00
MO Center= 1.1D-01, 2.6D-01, 2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.431902 10 C s 194 -5.901662 8 C s
281 -5.745605 11 C s 97 4.568565 4 C s
126 -3.336510 5 C s 155 3.203393 6 C s
254 2.425472 10 C py 172 -2.325323 6 C dyy
122 2.228411 5 C s 389 -2.146439 15 H s
Vector 292 Occ=0.000000D+00 E= 3.695438D+00
MO Center= 2.6D-01, 4.5D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.944113 11 C s 176 -2.715612 7 H s
254 -2.693065 10 C py 253 2.241424 10 C px
314 -2.244748 12 N s 151 2.225894 6 C s
310 -2.178655 12 N s 122 -2.148435 5 C s
389 2.050720 15 H s 169 1.933796 6 C dxx
Vector 293 Occ=0.000000D+00 E= 3.730838D+00
MO Center= 4.2D-01, 3.1D-01, 3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.921476 4 C s 281 -4.608673 11 C s
252 4.105212 10 C s 159 -3.513645 6 C s
283 -3.473935 11 C py 126 -3.322428 5 C s
256 2.884797 10 C s 155 2.811445 6 C s
267 2.647899 10 C dxy 99 -2.579098 4 C py
Vector 294 Occ=0.000000D+00 E= 3.794296D+00
MO Center= -1.2D-01, 4.8D-01, 9.0D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 4.001665 15 H s 256 3.884023 10 C s
159 -3.641155 6 C s 143 -3.350823 5 C dyy
161 3.207843 6 C py 200 3.169980 8 C py
257 3.139285 10 C px 115 -2.482232 4 C dyz
283 -2.490252 11 C py 194 -2.217609 8 C s
Vector 295 Occ=0.000000D+00 E= 3.807743D+00
MO Center= 4.6D-01, 4.7D-02, 4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.612096 4 C s 194 -4.362027 8 C s
283 -4.031053 11 C py 99 -3.363767 4 C py
155 3.209286 6 C s 267 2.821267 10 C dxy
156 -2.457636 6 C px 253 2.400484 10 C px
211 2.286092 8 C dyy 281 -2.235050 11 C s
Vector 296 Occ=0.000000D+00 E= 3.819604D+00
MO Center= -7.7D-02, 5.2D-01, 2.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.531998 11 C s 155 3.074993 6 C s
176 3.026798 7 H s 198 2.942323 8 C s
151 -2.881291 6 C s 252 -2.741204 10 C s
126 -2.599004 5 C s 99 2.324823 4 C py
97 -2.275402 4 C s 130 -2.253786 5 C s
Vector 297 Occ=0.000000D+00 E= 3.860099D+00
MO Center= 2.2D-01, 6.6D-01, 2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.157452 6 C s 114 -2.606058 4 C dyy
283 2.582411 11 C py 159 -2.502663 6 C s
101 2.394738 4 C s 277 2.089445 11 C s
209 2.078434 8 C dxy 95 2.066099 4 C py
298 2.064104 11 C dyy 72 1.905766 3 O s
Vector 298 Occ=0.000000D+00 E= 3.913368D+00
MO Center= -8.7D-02, 5.3D-01, -6.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.536342 10 C s 281 -8.202749 11 C s
97 6.884084 4 C s 194 -6.588445 8 C s
126 -5.906970 5 C s 155 5.818010 6 C s
159 4.113257 6 C s 254 3.451391 10 C py
101 -3.183208 4 C s 128 2.770694 5 C py
Vector 299 Occ=0.000000D+00 E= 3.923322D+00
MO Center= 3.1D-01, -3.4D-01, 5.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.470215 10 C s 281 -4.498954 11 C s
126 -4.201531 5 C s 194 -3.679517 8 C s
97 3.611917 4 C s 254 2.478015 10 C py
314 2.171196 12 N s 389 -1.999544 15 H s
198 1.962038 8 C s 143 1.944975 5 C dyy
Vector 300 Occ=0.000000D+00 E= 3.952766D+00
MO Center= 1.0D+00, 1.5D+00, 1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.324063 8 C s 130 -2.750261 5 C s
101 2.176579 4 C s 126 2.068569 5 C s
159 -1.728263 6 C s 100 -1.589155 4 C pz
43 -1.534379 2 N s 257 -1.160032 10 C px
283 -1.131581 11 C py 98 -1.100358 4 C px
Vector 301 Occ=0.000000D+00 E= 3.965930D+00
MO Center= 7.3D-01, 4.9D-01, 7.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 -4.751870 6 C dxy 155 4.693324 6 C s
176 4.710097 7 H s 281 -4.056686 11 C s
171 -3.602132 6 C dxz 254 2.645724 10 C py
126 -2.506399 5 C s 161 -2.382575 6 C py
209 -2.386321 8 C dxy 173 -2.243576 6 C dyz
Vector 302 Occ=0.000000D+00 E= 3.982138D+00
MO Center= 2.3D-01, 7.2D-01, 3.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.803703 5 C s 97 -6.888785 4 C s
155 -6.009694 6 C s 281 5.795212 11 C s
122 -5.099756 5 C s 143 -4.678269 5 C dyy
389 4.564048 15 H s 151 3.550172 6 C s
176 -3.538400 7 H s 252 -3.215163 10 C s
Vector 303 Occ=0.000000D+00 E= 4.005822D+00
MO Center= 9.0D-01, 1.8D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.627932 6 C s 155 3.505228 6 C s
126 -2.951113 5 C s 194 -2.761487 8 C s
281 -2.288078 11 C s 101 -2.109140 4 C s
252 2.033286 10 C s 97 1.852180 4 C s
170 1.706680 6 C dxy 209 1.680574 8 C dxy
Vector 304 Occ=0.000000D+00 E= 4.077082D+00
MO Center= 4.7D-01, 1.7D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.117417 4 C s 298 -3.998521 11 C dyy
97 -3.837318 4 C s 277 -3.463717 11 C s
151 3.106520 6 C s 281 3.094090 11 C s
114 2.808235 4 C dyy 172 2.630150 6 C dyy
198 2.606989 8 C s 176 -2.552227 7 H s
Vector 305 Occ=0.000000D+00 E= 4.128696D+00
MO Center= 8.4D-01, 4.1D-01, 7.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.979160 15 H s 252 -2.741501 10 C s
143 -2.608513 5 C dyy 209 2.434082 8 C dxy
171 2.383231 6 C dxz 170 2.233183 6 C dxy
176 -2.232899 7 H s 159 2.151453 6 C s
97 2.004735 4 C s 223 -1.864719 9 O s
Vector 306 Occ=0.000000D+00 E= 4.154119D+00
MO Center= 6.6D-01, 1.1D+00, 7.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.527126 4 C s 126 -3.461469 5 C s
256 3.227845 10 C s 252 -2.717541 10 C s
194 2.415285 8 C s 200 2.313987 8 C py
257 2.295258 10 C px 161 2.249577 6 C py
281 -2.061908 11 C s 93 -1.868391 4 C s
Vector 307 Occ=0.000000D+00 E= 4.216680D+00
MO Center= 9.9D-01, 1.6D+00, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.727154 6 C s 159 -5.808618 6 C s
126 -4.578074 5 C s 127 -4.576379 5 C px
157 4.531997 6 C py 198 -4.060626 8 C s
156 -3.700156 6 C px 99 -3.585857 4 C py
101 3.560660 4 C s 129 -3.269821 5 C pz
Vector 308 Occ=0.000000D+00 E= 4.253221D+00
MO Center= 1.0D+00, 5.7D-01, 9.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.282617 7 H s 159 3.852647 6 C s
171 -3.340068 6 C dxz 252 2.913273 10 C s
101 -2.853716 4 C s 155 -2.721546 6 C s
389 -2.686267 15 H s 281 -2.437227 11 C s
194 2.421546 8 C s 143 2.331329 5 C dyy
Vector 309 Occ=0.000000D+00 E= 4.308785D+00
MO Center= 1.3D-01, 5.5D-01, 2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 4.063117 11 C dyy 115 -3.391942 4 C dyz
209 3.015664 8 C dxy 170 2.866737 6 C dxy
281 2.872290 11 C s 151 -2.693934 6 C s
172 -2.641716 6 C dyy 277 2.615485 11 C s
198 2.591994 8 C s 266 -2.572006 10 C dxx
Vector 310 Occ=0.000000D+00 E= 4.400691D+00
MO Center= -5.5D-01, -9.7D-01, -8.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.244712 11 C py 99 2.815497 4 C py
198 -2.474422 8 C s 97 -2.156573 4 C s
253 -1.827344 10 C px 281 1.691818 11 C s
101 -1.623414 4 C s 343 1.566129 13 O s
130 1.517524 5 C s 317 -1.480599 12 N pz
Vector 311 Occ=0.000000D+00 E= 4.437011D+00
MO Center= -7.8D-01, 6.9D-01, -8.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.750077 6 C s 101 -6.702070 4 C s
103 -3.426835 4 C py 131 -3.215826 5 C px
72 -2.714724 3 O s 104 -2.650239 4 C pz
45 2.489749 2 N py 133 -2.227711 5 C pz
130 -2.070608 5 C s 160 -1.990140 6 C px
Vector 312 Occ=0.000000D+00 E= 4.524038D+00
MO Center= -2.7D-02, 5.0D-01, 9.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.641719 11 C s 126 3.420801 5 C s
97 2.495176 4 C s 277 1.590708 11 C s
93 -1.281706 4 C s 223 1.217116 9 O s
132 1.150580 5 C py 249 1.155534 10 C px
176 -1.105418 7 H s 122 -1.015232 5 C s
Vector 313 Occ=0.000000D+00 E= 4.608999D+00
MO Center= -2.0D-01, -9.4D-01, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.879983 4 C s 198 2.656852 8 C s
389 -2.594518 15 H s 143 2.215848 5 C dyy
97 1.954707 4 C s 159 -1.961602 6 C s
176 1.954492 7 H s 103 1.814175 4 C py
252 -1.770650 10 C s 133 1.617338 5 C pz
Vector 314 Occ=0.000000D+00 E= 4.691365D+00
MO Center= -6.4D-01, 1.5D+00, -8.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.286674 2 N s 126 -2.020230 5 C s
252 1.870907 10 C s 101 1.810909 4 C s
122 1.662664 5 C s 114 -1.626704 4 C dyy
248 -1.608945 10 C s 93 -1.541008 4 C s
159 -1.387451 6 C s 298 1.371464 11 C dyy
Vector 315 Occ=0.000000D+00 E= 4.748991D+00
MO Center= 1.2D-01, -2.9D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.594206 15 H s 176 -3.133574 7 H s
143 -2.911138 5 C dyy 97 -2.530748 4 C s
171 2.304313 6 C dxz 310 -2.082488 12 N s
93 2.001519 4 C s 159 -1.690214 6 C s
144 -1.675468 5 C dyz 101 1.654568 4 C s
Vector 316 Occ=0.000000D+00 E= 4.804810D+00
MO Center= -4.9D-01, 1.3D+00, -6.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.130146 5 C s 159 2.140697 6 C s
256 -1.560753 10 C s 298 -1.217977 11 C dyy
257 -1.078331 10 C px 48 1.055049 2 N dxy
283 -1.026175 11 C py 54 -1.001649 2 N dxy
99 -0.965882 4 C py 132 0.967738 5 C py
Vector 317 Occ=0.000000D+00 E= 4.828633D+00
MO Center= 8.7D-01, 5.7D-01, 1.0D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.283785 6 C s 194 1.655777 8 C s
389 1.440377 15 H s 177 -1.338313 7 H s
160 1.291179 6 C px 130 1.267160 5 C s
126 1.223946 5 C s 176 -1.195632 7 H s
200 -1.190805 8 C py 201 -1.177526 8 C pz
Vector 318 Occ=0.000000D+00 E= 4.853589D+00
MO Center= -2.5D-01, -5.8D-01, 2.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.595146 10 C s 256 2.377833 10 C s
281 -2.134221 11 C s 200 1.691024 8 C py
257 1.629682 10 C px 159 -1.551606 6 C s
283 1.355010 11 C py 310 -1.345169 12 N s
161 1.220065 6 C py 143 -1.119741 5 C dyy
Vector 319 Occ=0.000000D+00 E= 4.863972D+00
MO Center= -7.5D-01, 1.2D+00, -9.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.909929 10 C s 281 -2.380558 11 C s
126 -2.065060 5 C s 310 -1.503171 12 N s
155 1.494991 6 C s 39 1.244146 2 N s
97 1.154892 4 C s 389 -1.104388 15 H s
128 1.053296 5 C py 122 1.005152 5 C s
Vector 320 Occ=0.000000D+00 E= 4.897737D+00
MO Center= -4.2D-01, -1.6D+00, 1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.038474 11 C s 97 -3.287308 4 C s
252 -2.989655 10 C s 155 -2.533350 6 C s
126 1.730982 5 C s 254 -1.542939 10 C py
223 1.412981 9 O s 198 1.266072 8 C s
196 1.213863 8 C py 253 1.186477 10 C px
Vector 321 Occ=0.000000D+00 E= 4.994976D+00
MO Center= -4.7D-01, 5.8D-01, -4.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.278455 3 O s 310 2.262280 12 N s
45 -1.711927 2 N py 14 -1.629409 1 O s
95 1.353077 4 C py 281 -1.351143 11 C s
298 1.351543 11 C dyy 277 1.114797 11 C s
97 1.098485 4 C s 268 -1.094585 10 C dxz
Vector 322 Occ=0.000000D+00 E= 5.001002D+00
MO Center= -2.0D-01, -1.7D+00, 4.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.016743 13 O s 372 -2.158156 14 O s
317 -1.963712 12 N pz 315 -1.900365 12 N px
314 -1.446356 12 N s 310 -1.425287 12 N s
256 1.418164 10 C s 259 1.335273 10 C pz
97 1.252955 4 C s 328 -1.187681 12 N dyz
Vector 323 Occ=0.000000D+00 E= 5.021771D+00
MO Center= -5.4D-01, 1.4D+00, -8.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.399168 8 C s 343 -1.558380 13 O s
14 -1.517275 1 O s 130 -1.523158 5 C s
97 -1.400009 4 C s 317 1.161126 12 N pz
372 1.099666 14 O s 257 -0.991327 10 C px
159 0.980445 6 C s 315 0.963991 12 N px
Vector 324 Occ=0.000000D+00 E= 5.043033D+00
MO Center= -1.0D+00, 2.1D+00, -1.7D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 1.572556 10 C s 281 -1.188999 11 C s
155 1.168082 6 C s 7 -1.030055 1 O px
126 -0.960374 5 C s 161 -0.963476 6 C py
44 0.932391 2 N px 65 -0.902937 3 O px
131 0.905676 5 C px 198 -0.865539 8 C s
Vector 325 Occ=0.000000D+00 E= 5.045358D+00
MO Center= -4.6D-01, -8.8D-01, -7.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -5.092911 10 C s 198 4.760342 8 C s
257 -4.058724 10 C px 259 -3.521027 10 C pz
372 2.918876 14 O s 159 2.836858 6 C s
315 2.847065 12 N px 72 2.665474 3 O s
45 -2.576230 2 N py 14 -2.492946 1 O s
Vector 326 Occ=0.000000D+00 E= 5.056143D+00
MO Center= -6.6D-01, -6.2D-01, -3.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.204576 6 C s 198 -2.075205 8 C s
200 -1.973928 8 C py 281 -1.640031 11 C s
314 1.645597 12 N s 130 1.435773 5 C s
258 1.252599 10 C py 160 1.224463 6 C px
43 -1.184205 2 N s 14 1.169765 1 O s
Vector 327 Occ=0.000000D+00 E= 5.058269D+00
MO Center= -6.4D-01, -1.9D+00, -2.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.584123 6 C s 256 -2.280975 10 C s
257 -2.020588 10 C px 97 1.657512 4 C s
14 1.584593 1 O s 281 -1.508267 11 C s
200 -1.475114 8 C py 287 1.386315 11 C py
283 -1.362818 11 C py 45 1.341924 2 N py
Vector 328 Occ=0.000000D+00 E= 5.073791D+00
MO Center= -1.6D-01, -6.5D-01, 1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.304696 8 C s 130 -2.228743 5 C s
314 -2.187216 12 N s 43 -2.015687 2 N s
281 -1.924958 11 C s 101 1.693716 4 C s
159 -1.686385 6 C s 97 1.625079 4 C s
194 -1.374412 8 C s 72 1.269209 3 O s
Vector 329 Occ=0.000000D+00 E= 5.088725D+00
MO Center= -4.6D-01, 1.1D+00, -7.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.290522 8 C s 101 3.292125 4 C s
130 -3.270762 5 C s 256 -3.178629 10 C s
257 -2.319027 10 C px 259 -2.117586 10 C pz
43 2.045206 2 N s 57 1.950920 2 N dyz
115 -1.819428 4 C dyz 102 1.734196 4 C px
Vector 330 Occ=0.000000D+00 E= 5.116183D+00
MO Center= 1.3D+00, -8.7D-01, 7.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.577197 6 C s 201 -1.925121 8 C pz
257 -1.713571 10 C px 200 -1.502450 8 C py
256 -1.489231 10 C s 161 -1.427959 6 C py
314 -1.434609 12 N s 198 -1.234871 8 C s
122 -1.167340 5 C s 222 1.170698 9 O pz
Vector 331 Occ=0.000000D+00 E= 5.150794D+00
MO Center= 8.4D-01, 1.3D+00, 9.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.511307 5 C dyy 151 -2.113512 6 C s
169 -1.953952 6 C dxx 171 -1.897907 6 C dxz
122 1.778036 5 C s 314 -1.751281 12 N s
256 1.635083 10 C s 152 1.601942 6 C px
259 1.546339 10 C pz 123 1.459559 5 C px
Vector 332 Occ=0.000000D+00 E= 5.197513D+00
MO Center= -2.8D-01, -1.4D+00, 1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.236406 12 N s 314 -5.778619 12 N s
281 -3.883824 11 C s 155 3.463551 6 C s
126 -3.223335 5 C s 39 3.004274 2 N s
43 -2.773159 2 N s 194 -2.768209 8 C s
343 2.456543 13 O s 248 -2.291934 10 C s
Vector 333 Occ=0.000000D+00 E= 5.237139D+00
MO Center= -4.9D-01, 1.3D+00, -7.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.408093 2 N s 43 -3.383936 2 N s
281 -3.371840 11 C s 93 -3.274049 4 C s
126 -3.226394 5 C s 114 -2.707465 4 C dyy
252 2.492325 10 C s 100 2.314597 4 C pz
159 2.306581 6 C s 279 2.175415 11 C py
Vector 334 Occ=0.000000D+00 E= 5.356728D+00
MO Center= 5.2D-01, -1.5D+00, 5.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 3.625429 10 C s 200 3.146157 8 C py
159 -2.844532 6 C s 161 2.776134 6 C py
257 2.774598 10 C px 155 2.496035 6 C s
201 1.872415 8 C pz 196 -1.729354 8 C py
126 -1.714753 5 C s 157 -1.689675 6 C py
Vector 335 Occ=0.000000D+00 E= 5.430833D+00
MO Center= -2.6D-01, -1.8D+00, 3.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 2.399592 12 N dxz 198 1.803295 8 C s
312 -1.600500 12 N py 155 -1.508422 6 C s
57 -1.378555 2 N dyz 327 -1.355462 12 N dyy
101 1.271142 4 C s 268 -1.252047 10 C dxz
254 -1.164842 10 C py 194 1.123569 8 C s
Vector 336 Occ=0.000000D+00 E= 5.464716D+00
MO Center= -1.2D-01, 2.6D-01, -3.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.544295 2 N dyz 155 -2.231313 6 C s
126 2.157604 5 C s 267 1.964940 10 C dxy
196 1.950860 8 C py 277 1.621301 11 C s
328 1.626276 12 N dyz 100 -1.532100 4 C pz
270 1.486399 10 C dyz 253 1.384562 10 C px
Vector 337 Occ=0.000000D+00 E= 5.471177D+00
MO Center= -2.0D-01, 2.3D-01, -3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.768147 11 C py 253 -2.241518 10 C px
57 2.217215 2 N dyz 97 -2.225693 4 C s
99 1.857476 4 C py 281 1.857322 11 C s
114 -1.801668 4 C dyy 161 1.794340 6 C py
267 -1.758895 10 C dxy 279 1.618265 11 C py
Vector 338 Occ=0.000000D+00 E= 5.477515D+00
MO Center= -8.5D-01, 1.3D+00, -1.3D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.652732 4 C dyz 56 -1.888613 2 N dyy
281 -1.815904 11 C s 58 1.795387 2 N dzz
99 -1.325689 4 C py 113 1.283675 4 C dxz
42 1.241038 2 N pz 122 -1.172124 5 C s
8 -1.156332 1 O py 55 1.151800 2 N dxz
Vector 339 Occ=0.000000D+00 E= 6.340634D+00
MO Center= -5.8D-01, -1.7D+00, 8.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 2.301660 10 C s 310 2.225828 12 N s
198 -2.027859 8 C s 314 -1.890711 12 N s
306 -1.814549 12 N s 326 -1.484164 12 N dxz
329 -1.384108 12 N dzz 324 -1.355386 12 N dxx
257 1.326213 10 C px 259 1.188630 10 C pz
Vector 340 Occ=0.000000D+00 E= 6.348405D+00
MO Center= 8.6D-01, -2.2D-01, 1.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 2.294690 8 C s 176 2.092715 7 H s
209 -2.009661 8 C dxy 171 -1.827507 6 C dxz
208 1.771278 8 C dxx 39 -1.596784 2 N s
191 1.515696 8 C px 220 1.509787 9 O px
169 -1.427130 6 C dxx 122 1.409691 5 C s
Vector 341 Occ=0.000000D+00 E= 6.381202D+00
MO Center= 3.6D-01, 7.5D-01, -3.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.367410 8 C dxy 171 1.622715 6 C dxz
191 -1.614581 8 C px 176 -1.581135 7 H s
115 -1.478636 4 C dyz 66 1.409462 3 O py
56 1.392285 2 N dyy 298 1.366434 11 C dyy
314 1.356554 12 N s 39 -1.305804 2 N s
Vector 342 Occ=0.000000D+00 E= 6.437761D+00
MO Center= -1.1D+00, 2.2D+00, -1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.960757 2 N py 99 -1.638995 4 C py
14 1.623580 1 O s 38 1.509167 2 N pz
41 1.513820 2 N py 9 1.360801 1 O pz
72 -1.341791 3 O s 68 -1.295393 3 O s
10 1.287412 1 O s 66 1.273296 3 O py
Vector 343 Occ=0.000000D+00 E= 6.440251D+00
MO Center= -3.9D-01, -2.7D+00, 6.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 2.037382 12 N pz 343 -1.773868 13 O s
307 1.669589 12 N px 313 1.487599 12 N pz
328 -1.471623 12 N dyz 372 1.442364 14 O s
338 1.391677 13 O pz 368 1.314365 14 O s
325 -1.287055 12 N dxy 339 -1.242009 13 O s
Vector 344 Occ=0.000000D+00 E= 6.727171D+00
MO Center= -1.1D+00, 2.3D+00, -1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.434201 11 C s 19 -1.279118 1 O dxy
78 -0.838730 3 O dxz 159 0.798308 6 C s
126 -0.697071 5 C s 252 -0.685371 10 C s
99 0.659294 4 C py 25 0.621021 1 O dxy
101 -0.571163 4 C s 22 0.547998 1 O dyz
Vector 345 Occ=0.000000D+00 E= 6.740684D+00
MO Center= -3.7D-01, -2.8D+00, 7.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.139863 4 C s 155 1.081837 6 C s
283 -1.067007 11 C py 194 -1.042389 8 C s
256 0.817427 10 C s 351 -0.789250 13 O dyz
347 0.699577 13 O dxx 252 -0.685997 10 C s
198 -0.681926 8 C s 377 -0.685266 14 O dxy
Vector 346 Occ=0.000000D+00 E= 6.755517D+00
MO Center= -9.9D-01, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.983913 3 O dxz 19 0.903529 1 O dxy
39 -0.743500 2 N s 198 0.706830 8 C s
281 0.675216 11 C s 99 0.651651 4 C py
130 -0.626427 5 C s 20 -0.622547 1 O dxz
84 0.511174 3 O dxz 81 0.501223 3 O dzz
Vector 347 Occ=0.000000D+00 E= 6.778776D+00
MO Center= -4.3D-01, -2.6D+00, 4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.929664 4 C s 281 -1.464351 11 C s
283 -1.314097 11 C py 103 1.059097 4 C py
101 0.972013 4 C s 99 -0.869910 4 C py
253 0.821400 10 C px 377 -0.790712 14 O dxy
198 0.657924 8 C s 200 -0.634233 8 C py
Vector 348 Occ=0.000000D+00 E= 6.799675D+00
MO Center= 2.0D+00, -1.3D+00, 9.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.072720 9 O dyz 232 -0.863608 9 O dxy
343 -0.744376 13 O s 236 0.683616 9 O dzz
281 0.651914 11 C s 283 0.647825 11 C py
252 -0.631739 10 C s 99 0.592217 4 C py
241 -0.588080 9 O dyz 97 -0.571383 4 C s
Vector 349 Occ=0.000000D+00 E= 6.819848D+00
MO Center= -9.1D-01, 1.9D+00, -1.4D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.659907 2 N s 101 -1.146037 4 C s
159 1.066198 6 C s 281 -0.961040 11 C s
78 -0.945042 3 O dxz 99 -0.942242 4 C py
314 -0.806171 12 N s 103 -0.775908 4 C py
72 -0.695484 3 O s 132 0.659881 5 C py
Vector 350 Occ=0.000000D+00 E= 6.828963D+00
MO Center= -6.1D-01, -1.6D+00, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.024764 12 N s 194 -1.230886 8 C s
159 1.215405 6 C s 256 -1.181381 10 C s
380 0.998673 14 O dyz 281 -0.907292 11 C s
348 -0.867118 13 O dxy 101 -0.852505 4 C s
254 0.815544 10 C py 343 -0.807342 13 O s
Vector 351 Occ=0.000000D+00 E= 6.836526D+00
MO Center= -7.9D-01, -1.4D+00, -1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.226150 12 N pz 99 -0.984928 4 C py
343 -0.983896 13 O s 368 0.972491 14 O s
311 0.945010 12 N px 380 -0.949243 14 O dyz
41 0.928417 2 N py 339 -0.932480 13 O s
126 0.887772 5 C s 281 -0.883649 11 C s
Vector 352 Occ=0.000000D+00 E= 6.839840D+00
MO Center= -7.2D-01, 3.0D-01, -8.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.344268 2 N py 256 1.162494 10 C s
68 -1.134551 3 O s 252 1.044357 10 C s
10 0.977921 1 O s 314 -0.888552 12 N s
348 0.889715 13 O dxy 259 0.818246 10 C pz
42 0.783850 2 N pz 368 -0.782102 14 O s
Vector 353 Occ=0.000000D+00 E= 6.861839D+00
MO Center= 2.2D+00, -1.2D+00, 1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.508172 8 C dxy 314 -1.334118 12 N s
212 1.077577 8 C dyz 233 1.067357 9 O dxz
235 1.069483 9 O dyz 170 1.008591 6 C dxy
266 -1.010933 10 C dxx 298 0.971518 11 C dyy
248 -0.952118 10 C s 126 0.910622 5 C s
Vector 354 Occ=0.000000D+00 E= 6.933458D+00
MO Center= -1.0D+00, 2.5D+00, -1.7D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.487293 11 C s 77 1.319056 3 O dxy
99 1.073483 4 C py 126 -1.005179 5 C s
83 -0.954671 3 O dxy 283 0.854106 11 C py
20 0.807090 1 O dxz 54 -0.632399 2 N dxy
26 -0.607824 1 O dxz 80 -0.603141 3 O dyz
Vector 355 Occ=0.000000D+00 E= 6.947895D+00
MO Center= -3.5D-01, -2.8D+00, 7.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.366731 11 C py 97 1.332697 4 C s
253 0.870835 10 C px 194 -0.844778 8 C s
348 0.830987 13 O dxy 252 -0.772517 10 C s
352 0.711640 13 O dzz 99 -0.649895 4 C py
380 0.648222 14 O dyz 155 0.636175 6 C s
Vector 356 Occ=0.000000D+00 E= 6.968960D+00
MO Center= -9.9D-01, 1.6D+00, -1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.607605 4 C s 126 -1.475459 5 C s
281 -1.380065 11 C s 77 1.029080 3 O dxy
252 0.830839 10 C s 159 0.738926 6 C s
83 -0.708084 3 O dxy 155 0.684674 6 C s
19 -0.670006 1 O dxy 20 -0.654408 1 O dxz
Vector 357 Occ=0.000000D+00 E= 6.988068D+00
MO Center= -7.2D-01, -2.1D+00, 1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.191377 11 C s 252 -2.727053 10 C s
155 -1.583536 6 C s 254 -1.496380 10 C py
126 1.482781 5 C s 97 -1.248764 4 C s
253 1.173168 10 C px 196 1.125954 8 C py
282 0.846599 11 C px 283 -0.823816 11 C py
Vector 358 Occ=0.000000D+00 E= 7.032415D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -1.093001 9 O dyz 233 1.045288 9 O dxz
241 0.810898 9 O dyz 239 -0.766921 9 O dxz
231 -0.742058 9 O dxx 254 -0.707935 10 C py
253 -0.698266 10 C px 281 0.671943 11 C s
159 0.667819 6 C s 212 0.559204 8 C dyz
Vector 359 Occ=0.000000D+00 E= 7.040227D+00
MO Center= -1.0D+00, 2.4D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.238671 3 O dyz 155 -1.064259 6 C s
41 -1.016243 2 N py 22 -0.863042 1 O dyz
86 -0.861967 3 O dyz 10 -0.793796 1 O s
99 0.772228 4 C py 68 0.763458 3 O s
42 -0.730649 2 N pz 97 -0.661284 4 C s
Vector 360 Occ=0.000000D+00 E= 7.046564D+00
MO Center= -4.8D-01, -2.8D+00, 5.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.315166 11 C s 97 -1.090935 4 C s
349 -0.951314 13 O dxz 252 -0.928262 10 C s
313 0.873718 12 N pz 378 0.787370 14 O dxz
339 -0.745188 13 O s 368 0.729763 14 O s
377 -0.698479 14 O dxy 194 0.689736 8 C s
Vector 361 Occ=0.000000D+00 E= 7.178059D+00
MO Center= -5.9D-01, -2.1D+00, 2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.571414 12 N s 281 1.503832 11 C s
314 -1.487872 12 N s 312 -1.366143 12 N py
256 1.252245 10 C s 254 -1.056558 10 C py
39 -0.984946 2 N s 99 0.983287 4 C py
377 -0.983571 14 O dxy 383 0.954347 14 O dxy
Vector 362 Occ=0.000000D+00 E= 7.182174D+00
MO Center= -9.9D-01, 1.7D+00, -1.4D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.340737 4 C s 39 2.302237 2 N s
283 1.854609 11 C py 43 1.635274 2 N s
252 1.549105 10 C s 100 1.512604 4 C pz
42 1.284081 2 N pz 41 -1.187518 2 N py
80 -1.056305 3 O dyz 57 1.011134 2 N dyz
Vector 363 Occ=0.000000D+00 E= 7.275633D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.365258 6 C s 155 -2.023223 6 C s
211 -1.750795 8 C dyy 223 1.602722 9 O s
209 1.346094 8 C dxy 151 1.276788 6 C s
256 -1.259435 10 C s 200 -1.184620 8 C py
210 1.153424 8 C dxz 101 -1.142454 4 C s
Vector 364 Occ=0.000000D+00 E= 7.285729D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.968704 9 O s 252 -4.068009 10 C s
155 -2.991299 6 C s 195 -2.964512 8 C px
208 -2.646366 8 C dxx 194 2.359936 8 C s
224 -2.211388 9 O px 126 2.196562 5 C s
196 2.094908 8 C py 225 1.980482 9 O py
Vector 365 Occ=0.000000D+00 E= 7.382371D+00
MO Center= -9.4D-01, 2.3D+00, -1.5D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.537262 3 O s 10 2.835872 1 O s
43 2.473633 2 N s 198 2.279644 8 C s
256 -2.173987 10 C s 70 -1.738868 3 O py
39 -1.626658 2 N s 281 -1.572882 11 C s
101 1.438369 4 C s 35 -1.398432 2 N s
Vector 366 Occ=0.000000D+00 E= 7.385214D+00
MO Center= -5.3D-01, -2.5D+00, 4.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.221871 14 O s 339 3.047571 13 O s
314 2.784400 12 N s 155 2.236973 6 C s
126 -1.928656 5 C s 312 1.873310 12 N py
198 -1.579318 8 C s 194 -1.538479 8 C s
310 -1.443365 12 N s 306 -1.361555 12 N s
Vector 367 Occ=0.000000D+00 E= 7.430986D+00
MO Center= -5.8D-01, -2.1D+00, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.921506 13 O s 368 -3.877246 14 O s
313 -2.658203 12 N pz 311 -2.417064 12 N px
68 1.695043 3 O s 10 -1.284235 1 O s
41 -1.214574 2 N py 252 1.200006 10 C s
342 -1.181624 13 O pz 369 -1.155843 14 O px
Vector 368 Occ=0.000000D+00 E= 7.450402D+00
MO Center= -1.0D+00, 1.6D+00, -1.6D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.067499 1 O s 68 -4.041634 3 O s
99 -3.453041 4 C py 41 3.432112 2 N py
281 -3.100776 11 C s 97 2.630054 4 C s
42 2.591970 2 N pz 283 -2.428544 11 C py
13 1.771020 1 O pz 155 1.747084 6 C s
Vector 369 Occ=0.000000D+00 E= 8.567275D+00
MO Center= -3.9D-01, 1.3D-01, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.404140 11 C s 281 3.441197 11 C s
93 3.338722 4 C s 97 3.354115 4 C s
248 2.852621 10 C s 43 -2.433051 2 N s
252 2.426389 10 C s 289 -2.307208 11 C dxx
294 -2.309956 11 C dzz 292 -2.232887 11 C dyy
Vector 370 Occ=0.000000D+00 E= 8.647868D+00
MO Center= 7.5D-01, 1.2D+00, 9.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.842591 5 C s 151 4.443564 6 C s
155 4.058574 6 C s 126 3.527544 5 C s
159 -2.461394 6 C s 101 2.442235 4 C s
137 -2.149700 5 C dyy 139 -2.143674 5 C dzz
168 -2.148568 6 C dzz 134 -2.132316 5 C dxx
Vector 371 Occ=0.000000D+00 E= 8.798559D+00
MO Center= -4.1D-02, 1.5D-01, 1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.725955 4 C s 252 -5.717584 10 C s
248 -4.270049 10 C s 93 4.120199 4 C s
314 3.155544 12 N s 43 -2.415613 2 N s
260 2.186730 10 C dxx 265 2.188527 10 C dzz
263 2.176634 10 C dyy 105 -2.142079 4 C dxx
Vector 372 Occ=0.000000D+00 E= 8.850392D+00
MO Center= 1.4D+00, -3.2D-01, 8.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.598257 8 C s 190 5.731049 8 C s
198 -3.183362 8 C s 202 -2.951866 8 C dxx
205 -2.931637 8 C dyy 207 -2.920624 8 C dzz
159 -2.668072 6 C s 208 -2.645107 8 C dxx
211 -2.534369 8 C dyy 213 -2.536489 8 C dzz
Vector 373 Occ=0.000000D+00 E= 8.948797D+00
MO Center= 7.8D-01, 8.9D-01, 8.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.178119 6 C s 126 -6.437619 5 C s
159 -4.755361 6 C s 194 -3.632176 8 C s
151 3.548303 6 C s 122 -3.296409 5 C s
256 2.437975 10 C s 281 2.326047 11 C s
101 2.226755 4 C s 169 -2.181862 6 C dxx
Vector 374 Occ=0.000000D+00 E= 9.015668D+00
MO Center= -2.2D-01, 2.3D-01, -7.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.400845 11 C s 97 -8.319832 4 C s
252 -6.948520 10 C s 126 4.342201 5 C s
277 3.468798 11 C s 155 -3.326446 6 C s
43 2.927023 2 N s 93 -2.836451 4 C s
248 -2.778116 10 C s 194 2.744715 8 C s
Vector 375 Occ=0.000000D+00 E= 1.270625D+01
MO Center= -7.5D-01, 9.0D-01, -8.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.073979 2 N s 35 5.855789 2 N s
306 -3.605207 12 N s 310 -3.616146 12 N s
47 -2.769721 2 N dxx 50 -2.748972 2 N dyy
52 -2.759791 2 N dzz 198 2.294413 8 C s
53 -2.256206 2 N dxx 56 -2.253512 2 N dyy
Vector 376 Occ=0.000000D+00 E= 1.271727D+01
MO Center= -5.0D-01, -1.1D+00, -3.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.227548 12 N s 306 5.805074 12 N s
39 4.111478 2 N s 35 3.511608 2 N s
318 -2.755863 12 N dxx 321 -2.766904 12 N dyy
323 -2.757084 12 N dzz 256 2.502035 10 C s
324 -2.293122 12 N dxx 327 -2.289909 12 N dyy
Vector 377 Occ=0.000000D+00 E= 1.779205D+01
MO Center= 1.6D-01, -1.1D+00, 8.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.713613 12 N s 223 -4.403198 9 O s
219 -4.173113 9 O s 364 3.952689 14 O s
43 -3.780702 2 N s 368 3.526394 14 O s
335 3.247957 13 O s 339 3.261340 13 O s
6 -2.849487 1 O s 343 -2.768140 13 O s
Vector 378 Occ=0.000000D+00 E= 1.781282D+01
MO Center= 5.9D-01, -1.8D+00, 6.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.082228 12 N s 223 5.113631 9 O s
219 4.774496 9 O s 364 3.930448 14 O s
335 3.792800 13 O s 368 3.769787 14 O s
339 3.473947 13 O s 43 3.241773 2 N s
372 -3.196584 14 O s 343 -3.018549 13 O s
Vector 379 Occ=0.000000D+00 E= 1.783690D+01
MO Center= -1.1D-01, 1.2D+00, -9.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.126590 2 N s 101 -5.166166 4 C s
6 4.794661 1 O s 10 4.643159 1 O s
159 4.399570 6 C s 223 -4.363554 9 O s
64 4.036613 3 O s 219 -4.014561 9 O s
68 3.884024 3 O s 72 -3.836233 3 O s
Vector 380 Occ=0.000000D+00 E= 1.801314D+01
MO Center= -8.3D-01, 7.2D-01, -8.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.342670 3 O s 14 -5.214927 1 O s
68 -5.199386 3 O s 64 -4.563348 3 O s
10 4.459342 1 O s 343 4.289407 13 O s
6 3.919561 1 O s 159 -3.880428 6 C s
372 -3.858104 14 O s 45 -3.719423 2 N py
Vector 381 Occ=0.000000D+00 E= 1.803529D+01
MO Center= -6.4D-01, -9.9D-01, -1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.685829 13 O s 372 -5.858231 14 O s
339 -5.247049 13 O s 72 -4.983990 3 O s
368 4.623249 14 O s 335 -4.469914 13 O s
14 4.374449 1 O s 364 3.993267 14 O s
68 3.955444 3 O s 198 -3.864517 8 C s
Vector 382 Occ=0.000000D+00 E= 3.489957D+01
MO Center= 7.1D-01, 6.6D-01, 7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.439760 4 C s 159 -4.458369 6 C s
155 4.297187 6 C s 151 3.669944 6 C s
314 -3.509225 12 N s 126 3.394365 5 C s
194 3.313122 8 C s 122 3.152336 5 C s
147 -2.707542 6 C s 43 -2.625708 2 N s
Vector 383 Occ=0.000000D+00 E= 3.563149D+01
MO Center= 2.7D-01, -3.3D-01, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.005212 8 C s 281 -5.017188 11 C s
277 -4.940536 11 C s 252 -3.421796 10 C s
273 3.169093 11 C s 190 2.944476 8 C s
198 -2.739516 8 C s 186 -2.681223 8 C s
211 -2.251872 8 C dyy 208 -2.077504 8 C dxx
Vector 384 Occ=0.000000D+00 E= 3.572998D+01
MO Center= 5.5D-01, 6.2D-01, 5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.992674 8 C s 126 -5.286760 5 C s
198 -4.696194 8 C s 122 -3.902269 5 C s
281 3.274585 11 C s 190 3.057640 8 C s
118 2.969009 5 C s 130 2.947923 5 C s
252 -2.833848 10 C s 159 -2.791891 6 C s
Vector 385 Occ=0.000000D+00 E= 3.586293D+01
MO Center= 8.5D-01, 4.3D-01, 8.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.980444 6 C s 159 -5.425220 6 C s
126 -5.037964 5 C s 252 -4.680135 10 C s
151 3.684676 6 C s 194 -3.434058 8 C s
147 -3.342259 6 C s 248 -3.162485 10 C s
101 2.773105 4 C s 169 -2.668017 6 C dxx
Vector 386 Occ=0.000000D+00 E= 3.613300D+01
MO Center= -1.9D-01, 5.8D-01, -6.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.437767 4 C s 252 -5.104871 10 C s
93 4.831317 4 C s 89 -3.705462 4 C s
248 -3.216385 10 C s 43 -3.200346 2 N s
111 -2.568299 4 C dxx 116 -2.467167 4 C dzz
114 -2.361209 4 C dyy 244 2.340133 10 C s
Vector 387 Occ=0.000000D+00 E= 3.646383D+01
MO Center= 3.1D-03, 3.1D-01, 1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.273563 11 C s 97 -6.846079 4 C s
252 -6.539344 10 C s 126 4.502984 5 C s
248 -3.411114 10 C s 277 3.383419 11 C s
194 3.322269 8 C s 155 -3.147811 6 C s
122 3.067972 5 C s 93 -2.841132 4 C s
Vector 388 Occ=0.000000D+00 E= 5.107756D+01
MO Center= -6.8D-01, 2.8D-01, -6.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.278355 2 N s 310 -5.225021 12 N s
35 4.239173 2 N s 306 -3.534804 12 N s
31 -3.456861 2 N s 198 2.921879 8 C s
302 2.884767 12 N s 256 -2.637378 10 C s
53 -2.113284 2 N dxx 58 -2.092693 2 N dzz
Vector 389 Occ=0.000000D+00 E= 5.116492D+01
MO Center= -5.8D-01, -5.2D-01, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.495359 12 N s 39 5.685372 2 N s
306 4.180638 12 N s 35 3.459600 2 N s
302 -3.462296 12 N s 31 -2.889977 2 N s
256 2.584060 10 C s 327 -2.205824 12 N dyy
324 -2.126504 12 N dxx 329 -2.075994 12 N dzz
Vector 390 Occ=0.000000D+00 E= 6.750546D+01
MO Center= -3.9D-01, -1.5D+00, -3.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.457437 12 N s 368 4.470580 14 O s
43 -3.885861 2 N s 339 3.546114 13 O s
372 -3.555231 14 O s 364 3.333292 14 O s
343 -3.169642 13 O s 223 -2.974247 9 O s
256 -2.770249 10 C s 360 -2.768316 14 O s
Vector 391 Occ=0.000000D+00 E= 6.753846D+01
MO Center= 1.3D+00, -1.4D+00, 7.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.459838 9 O s 314 5.488743 12 N s
219 4.020763 9 O s 43 3.578472 2 N s
198 3.457547 8 C s 215 -3.447285 9 O s
343 -3.010314 13 O s 339 2.951024 13 O s
368 2.561782 14 O s 155 -2.407688 6 C s
Vector 392 Occ=0.000000D+00 E= 6.771771D+01
MO Center= -3.6D-01, 1.1D+00, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.139854 2 N s 101 -5.638814 4 C s
10 4.933673 1 O s 159 4.733769 6 C s
14 -4.119119 1 O s 72 -3.899253 3 O s
223 -3.906334 9 O s 68 3.752014 3 O s
6 3.450460 1 O s 103 -3.285269 4 C py
Vector 393 Occ=0.000000D+00 E= 6.834851D+01
MO Center= -7.4D-01, 4.0D-01, -6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.942074 3 O s 343 5.349175 13 O s
14 -5.314283 1 O s 68 -5.275699 3 O s
159 -4.739273 6 C s 372 -4.697706 14 O s
339 -4.141465 13 O s 10 4.114507 1 O s
45 -4.007806 2 N py 368 3.582724 14 O s
Vector 394 Occ=0.000000D+00 E= 6.846420D+01
MO Center= -6.3D-01, -5.8D-01, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.283013 13 O s 72 -6.235906 3 O s
372 -6.204050 14 O s 14 5.304542 1 O s
339 -5.295957 13 O s 68 4.578673 3 O s
368 4.427730 14 O s 198 -4.395496 8 C s
317 -4.178798 12 N pz 45 4.113972 2 N py
center of mass
--------------
x = -0.02018570 y = -0.03949714 z = -0.03006721
moments of inertia (a.u.)
------------------
3427.544052890387 284.747512989637 -631.055904168183
284.747512989637 1644.872615679805 825.816882681661
-631.055904168183 825.816882681661 3409.271058738230
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.545505 0.060945 0.060945 0.423615
1 0 1 0 1.224970 0.520499 0.520499 0.183973
1 0 0 1 0.826583 0.401145 0.401145 0.024293
2 2 0 0 -55.863517 -235.271308 -235.271308 414.679099
2 1 1 0 2.721181 69.417393 69.417393 -136.113606
2 1 0 1 -3.049979 -163.179716 -163.179716 323.309454
2 0 2 0 -63.182317 -689.046970 -689.046970 1314.911623
2 0 1 1 8.049319 205.793653 205.793653 -403.537987
2 0 0 2 -56.446681 -240.387232 -240.387232 424.327782
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.666797 2.998198 -4.415461 0.000043 0.000002 -0.000034
2 N -1.716835 4.002607 -2.589759 0.000070 -0.000000 -0.000029
3 O -1.336154 6.247274 -2.305163 -0.000049 0.000005 0.000014
4 C -0.978324 2.350252 -0.520908 -0.000246 -0.000033 0.000029
5 C 0.677094 3.283529 1.481554 0.000082 -0.000066 0.000191
6 C 2.469422 1.718583 2.353630 0.000026 0.000076 -0.000120
7 H 3.945677 2.361205 3.612943 -0.000034 0.000006 0.000035
8 C 2.730106 -0.962468 1.504624 0.000112 -0.000064 -0.000003
9 O 4.481631 -2.272939 2.061189 -0.000073 0.000024 0.000005
10 C 0.343927 -1.963255 0.169447 -0.000045 0.000049 -0.000001
11 C -1.064132 -0.134336 -0.701320 0.000100 0.000017 -0.000031
12 N -0.650151 -4.450419 0.878267 -0.000026 -0.000054 0.000022
13 O 0.318343 -5.502532 2.658380 0.000032 -0.000000 -0.000016
14 O -2.376202 -5.228619 -0.410038 -0.000027 0.000019 0.000001
15 H 0.611710 5.272567 1.958378 0.000035 0.000019 -0.000062
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 78.47 |
----------------------------------------
| WALL | 0.04 | 78.60 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -714.57268140 -9.7D-07 0.00009 0.00002 0.00174 0.00822 3833.3
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 1.21186 0.00001
2 Stretch 2 3 1.21416 -0.00000
3 Stretch 2 4 1.45459 0.00002
4 Stretch 4 5 1.46088 0.00009
5 Stretch 4 11 1.31903 -0.00003
6 Stretch 5 6 1.34102 -0.00005
7 Stretch 5 15 1.08293 0.00000
8 Stretch 6 7 1.08167 -0.00000
9 Stretch 6 8 1.49457 0.00004
10 Stretch 8 9 1.19446 -0.00007
11 Stretch 8 10 1.54082 0.00003
12 Stretch 10 11 1.30545 -0.00003
13 Stretch 10 12 1.46617 0.00004
14 Stretch 12 13 1.20830 0.00000
15 Stretch 12 14 1.21187 0.00001
16 Bend 1 2 3 126.64020 -0.00001
17 Bend 1 2 4 116.60415 0.00001
18 Bend 2 4 5 120.25313 -0.00001
19 Bend 2 4 11 122.37539 0.00001
20 Bend 3 2 4 116.75336 0.00000
21 Bend 4 5 6 117.70731 -0.00001
22 Bend 4 5 15 118.58297 -0.00000
23 Bend 4 11 10 133.93079 0.00003
24 Bend 5 4 11 114.21224 -0.00001
25 Bend 5 6 7 121.91535 -0.00001
26 Bend 5 6 8 123.23306 0.00000
27 Bend 6 5 15 122.86299 0.00001
28 Bend 6 8 9 123.27267 0.00001
29 Bend 6 8 10 112.85976 -0.00001
30 Bend 7 6 8 114.64380 0.00001
31 Bend 8 10 11 112.01146 0.00000
32 Bend 8 10 12 119.02930 -0.00001
33 Bend 9 8 10 123.32821 0.00000
34 Bend 10 12 13 117.44466 -0.00001
35 Bend 10 12 14 115.56525 -0.00000
36 Bend 11 10 12 123.43753 0.00000
37 Bend 13 12 14 126.99008 0.00001
38 Torsion 1 2 4 5 166.07783 -0.00005
39 Torsion 1 2 4 11 7.33589 -0.00001
40 Torsion 2 4 5 6 -140.01706 0.00003
41 Torsion 2 4 5 15 29.75525 0.00001
42 Torsion 2 4 11 10 144.17596 -0.00002
43 Torsion 3 2 4 5 -14.43596 -0.00005
44 Torsion 3 2 4 11 -173.17790 -0.00001
45 Torsion 4 5 6 7 170.15504 0.00001
46 Torsion 4 5 6 8 -4.32416 -0.00001
47 Torsion 4 11 10 8 -5.99570 -0.00002
48 Torsion 4 11 10 12 147.40527 -0.00001
49 Torsion 5 4 11 10 -15.74001 0.00002
50 Torsion 5 6 8 9 171.43361 0.00002
51 Torsion 5 6 8 10 -16.74793 0.00001
52 Torsion 6 5 4 11 20.36508 0.00000
53 Torsion 6 8 10 11 21.30003 0.00001
54 Torsion 6 8 10 12 -133.40236 0.00000
55 Torsion 7 6 5 15 0.85268 0.00004
56 Torsion 7 6 8 9 -3.41159 0.00001
57 Torsion 7 6 8 10 168.40687 -0.00000
58 Torsion 8 6 5 15 -173.62653 0.00002
59 Torsion 8 10 12 13 6.88905 -0.00001
60 Torsion 8 10 12 14 -173.07516 -0.00001
61 Torsion 9 8 10 11 -166.88676 0.00000
62 Torsion 9 8 10 12 38.41085 -0.00000
63 Torsion 11 4 5 15 -169.86262 -0.00002
64 Torsion 11 10 12 13 -144.76791 -0.00002
65 Torsion 11 10 12 14 35.26788 -0.00002
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 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 : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37786E-06
Largest S eigenvalue : 5.55438E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.38D-06 1.64D-06 5.55D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Time after variat. SCF: 3838.2
Time prior to 1st pass: 3838.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250246
Stack Space remaining (MW): 62.26 62256748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -714.5726614290 -1.46D+03 5.57D-05 1.44D-04 3870.3
d= 0,ls=0.0,diis 2 -714.5726825043 -2.11D-05 7.27D-06 2.72D-06 3902.2
d= 0,ls=0.0,diis 3 -714.5726826199 -1.16D-07 4.46D-06 2.89D-06 3934.1
Total DFT energy = -714.572682619915
One electron energy = -2462.128081813236
Coulomb energy = 1086.701210555882
Exchange-Corr. energy = -89.071660532435
Nuclear repulsion energy = 749.925849169875
Numeric. integr. density = 92.000005320672
Total iterative time = 95.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.928402D+01
MO Center= -7.0D-01, 3.3D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552763 3 O s 60 0.464463 3 O s
72 -0.049967 3 O s 68 0.037853 3 O s
43 0.036874 2 N s 101 -0.034825 4 C s
159 0.031097 6 C s
Vector 2 Occ=2.000000D+00 E=-1.928239D+01
MO Center= -1.4D+00, 1.6D+00, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552755 1 O s 2 0.464502 1 O s
14 -0.041644 1 O s 10 0.036444 1 O s
43 0.032281 2 N s
Vector 3 Occ=2.000000D+00 E=-1.927791D+01
MO Center= 1.7D-01, -2.9D+00, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552753 13 O s 331 0.464477 13 O s
343 -0.047734 13 O s 339 0.037373 13 O s
314 0.036091 12 N s
Vector 4 Occ=2.000000D+00 E=-1.927771D+01
MO Center= 2.4D+00, -1.2D+00, 1.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552739 9 O s 215 0.464541 9 O s
223 0.037672 9 O s
Vector 5 Occ=2.000000D+00 E=-1.927545D+01
MO Center= -1.3D+00, -2.8D+00, -2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552756 14 O s 360 0.464513 14 O s
372 -0.041728 14 O s 368 0.035712 14 O s
314 0.026699 12 N s
Vector 6 Occ=2.000000D+00 E=-1.467092D+01
MO Center= -9.1D-01, 2.1D+00, -1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559289 2 N s 31 0.459266 2 N s
39 0.043277 2 N s
Vector 7 Occ=2.000000D+00 E=-1.466718D+01
MO Center= -3.4D-01, -2.4D+00, 4.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.559293 12 N s 302 0.459266 12 N s
310 0.042820 12 N s
Vector 8 Occ=2.000000D+00 E=-1.039452D+01
MO Center= 1.4D+00, -5.1D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565139 8 C s 186 0.455170 8 C s
194 0.054960 8 C s 190 0.025055 8 C s
Vector 9 Occ=2.000000D+00 E=-1.035907D+01
MO Center= -5.2D-01, 1.2D+00, -2.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564811 4 C s 89 0.454442 4 C s
97 0.063105 4 C s 93 0.031153 4 C s
Vector 10 Occ=2.000000D+00 E=-1.035374D+01
MO Center= 1.8D-01, -1.0D+00, 8.8D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.564222 10 C s 244 0.454077 10 C s
252 0.053802 10 C s 272 0.031775 11 C s
248 0.030887 10 C s 273 0.025663 11 C s
Vector 11 Occ=2.000000D+00 E=-1.034343D+01
MO Center= -5.6D-01, -7.3D-02, -3.7D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.563793 11 C s 273 0.453843 11 C s
281 0.053884 11 C s 277 0.035583 11 C s
243 -0.032047 10 C s 159 -0.029181 6 C s
244 -0.025760 10 C s
Vector 12 Occ=2.000000D+00 E=-1.032209D+01
MO Center= 3.6D-01, 1.7D+00, 7.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564814 5 C s 118 0.454723 5 C s
126 0.046171 5 C s 122 0.030985 5 C s
198 0.026083 8 C s
Vector 13 Occ=2.000000D+00 E=-1.030759D+01
MO Center= 1.3D+00, 9.1D-01, 1.2D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564800 6 C s 147 0.454773 6 C s
155 0.048960 6 C s 159 -0.036946 6 C s
101 0.028975 4 C s 151 0.028389 6 C s
Vector 14 Occ=2.000000D+00 E=-1.317057D+00
MO Center= -9.8D-01, 2.3D+00, -1.6D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.400585 2 N s 6 0.262946 1 O s
64 0.263703 3 O s 10 0.145671 1 O s
68 0.145255 3 O s 31 -0.140813 2 N s
39 0.123438 2 N s 30 -0.093409 2 N s
2 -0.090220 1 O s 60 -0.090448 3 O s
Vector 15 Occ=2.000000D+00 E=-1.312476D+00
MO Center= -4.3D-01, -2.6D+00, 5.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.402147 12 N s 335 0.267984 13 O s
364 0.260057 14 O s 339 0.144183 13 O s
368 0.141772 14 O s 302 -0.140954 12 N s
310 0.122834 12 N s 301 -0.093509 12 N s
331 -0.091690 13 O s 360 -0.089086 14 O s
Vector 16 Occ=2.000000D+00 E=-1.156618D+00
MO Center= 2.0D+00, -1.0D+00, 9.8D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.472482 9 O s 223 0.298755 9 O s
190 0.222208 8 C s 215 -0.160785 9 O s
214 -0.104334 9 O s 186 -0.097469 8 C s
220 -0.089525 9 O px 194 0.088266 8 C s
191 0.077740 8 C px 364 -0.069313 14 O s
Vector 17 Occ=2.000000D+00 E=-1.139560D+00
MO Center= -1.0D+00, 2.3D+00, -1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.354056 1 O s 64 -0.355026 3 O s
68 -0.242108 3 O s 10 0.239625 1 O s
37 -0.172536 2 N py 2 -0.120109 1 O s
60 0.120547 3 O s 33 -0.118744 2 N py
38 -0.111822 2 N pz 66 0.086819 3 O py
Vector 18 Occ=2.000000D+00 E=-1.134318D+00
MO Center= -4.0D-01, -2.6D+00, 5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.351834 13 O s 364 -0.350631 14 O s
339 0.230310 13 O s 368 -0.227367 14 O s
309 0.162747 12 N pz 307 0.141178 12 N px
331 -0.118999 13 O s 360 0.118560 14 O s
305 0.112300 12 N pz 303 0.097448 12 N px
Vector 19 Occ=2.000000D+00 E=-9.836136D-01
MO Center= -3.8D-02, 4.7D-01, 4.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.276369 4 C s 277 0.263839 11 C s
248 0.206877 10 C s 122 0.190795 5 C s
151 0.125491 6 C s 89 -0.100017 4 C s
273 -0.096717 11 C s 190 0.090118 8 C s
223 -0.085927 9 O s 219 -0.082388 9 O s
Vector 20 Occ=2.000000D+00 E=-9.001839D-01
MO Center= -1.6D-01, -2.8D-01, 2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.320139 10 C s 93 -0.208766 4 C s
122 -0.153409 5 C s 308 0.133766 12 N py
364 -0.117698 14 O s 244 -0.114926 10 C s
306 0.114125 12 N s 314 -0.114048 12 N s
335 -0.106922 13 O s 198 0.095225 8 C s
Vector 21 Occ=2.000000D+00 E=-8.630581D-01
MO Center= 4.0D-01, 1.1D+00, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.319270 6 C s 122 0.218989 5 C s
93 -0.166557 4 C s 277 -0.135893 11 C s
35 -0.125980 2 N s 190 0.120074 8 C s
147 -0.117226 6 C s 6 0.115219 1 O s
155 0.111264 6 C s 43 0.105628 2 N s
Vector 22 Occ=2.000000D+00 E=-7.883342D-01
MO Center= -3.0D-01, -3.3D-01, -2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.256657 11 C s 306 -0.215552 12 N s
250 0.154201 10 C py 335 0.152113 13 O s
35 -0.150163 2 N s 308 -0.142961 12 N py
364 0.137307 14 O s 95 -0.134049 4 C py
339 0.132912 13 O s 314 0.129768 12 N s
Vector 23 Occ=2.000000D+00 E=-7.436832D-01
MO Center= 3.8D-01, 6.9D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.263489 8 C s 122 -0.228516 5 C s
35 0.193174 2 N s 219 -0.147126 9 O s
151 0.136556 6 C s 6 -0.133880 1 O s
223 -0.126221 9 O s 10 -0.114729 1 O s
64 -0.112845 3 O s 126 -0.113322 5 C s
Vector 24 Occ=2.000000D+00 E=-6.738072D-01
MO Center= 2.1D-01, 4.8D-02, 3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.195290 12 N s 248 -0.177996 10 C s
151 0.176161 6 C s 122 -0.171937 5 C s
364 -0.143754 14 O s 256 0.141685 10 C s
368 -0.136814 14 O s 95 -0.135084 4 C py
277 0.130828 11 C s 335 -0.124338 13 O s
Vector 25 Occ=2.000000D+00 E=-6.602842D-01
MO Center= 3.2D-01, 9.2D-02, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.238805 8 C s 277 -0.166443 11 C s
93 0.162032 4 C s 35 -0.154240 2 N s
249 0.146700 10 C px 279 0.135120 11 C py
223 -0.127805 9 O s 219 -0.124544 9 O s
151 -0.122192 6 C s 6 0.119295 1 O s
Vector 26 Occ=2.000000D+00 E=-6.254952D-01
MO Center= -7.1D-01, 1.2D+00, -9.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.217301 3 O s 64 0.201579 3 O s
6 0.192055 1 O s 10 0.188758 1 O s
35 -0.186314 2 N s 38 0.147126 2 N pz
66 0.136407 3 O py 8 -0.131185 1 O py
339 0.127972 13 O s 335 0.126540 13 O s
Vector 27 Occ=2.000000D+00 E=-6.123093D-01
MO Center= -5.2D-01, -1.3D+00, -3.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.202447 14 O s 364 0.196458 14 O s
339 0.148496 13 O s 306 -0.145243 12 N s
367 -0.142233 14 O pz 335 0.139654 13 O s
307 0.131269 12 N px 308 0.131689 12 N py
336 0.128879 13 O px 256 -0.123107 10 C s
Vector 28 Occ=2.000000D+00 E=-6.046302D-01
MO Center= -7.8D-01, 1.5D+00, -1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.274113 2 N px 32 0.173434 2 N px
40 0.168456 2 N px 7 0.149148 1 O px
65 0.149641 3 O px 198 0.137271 8 C s
38 -0.122517 2 N pz 287 0.115029 11 C py
69 0.108013 3 O px 11 0.107043 1 O px
Vector 29 Occ=2.000000D+00 E=-5.991657D-01
MO Center= -3.2D-01, -1.1D+00, 1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.399828 6 C s 101 -0.271350 4 C s
308 -0.191445 12 N py 252 0.164026 10 C s
256 -0.164770 10 C s 103 -0.145827 4 C py
307 0.136770 12 N px 309 -0.135291 12 N pz
36 -0.129155 2 N px 338 -0.127082 13 O pz
Vector 30 Occ=2.000000D+00 E=-5.838718D-01
MO Center= -2.1D-01, 1.8D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.218064 8 C s 309 -0.167740 12 N pz
68 -0.164275 3 O s 10 0.149882 1 O s
37 0.142254 2 N py 64 -0.139738 3 O s
130 -0.138557 5 C s 66 -0.135813 3 O py
6 0.129503 1 O s 339 0.128952 13 O s
Vector 31 Occ=2.000000D+00 E=-5.670611D-01
MO Center= -5.8D-01, -6.7D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.273747 6 C s 339 0.195802 13 O s
101 -0.189052 4 C s 368 -0.186810 14 O s
335 0.167089 13 O s 10 -0.165811 1 O s
364 -0.157170 14 O s 309 -0.149509 12 N pz
68 0.145280 3 O s 66 0.135055 3 O py
Vector 32 Occ=2.000000D+00 E=-5.534759D-01
MO Center= 3.8D-01, -9.1D-02, 4.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.139032 9 O py 124 0.129716 5 C py
307 0.123615 12 N px 159 -0.119139 6 C s
368 0.116708 14 O s 256 0.113924 10 C s
152 0.108480 6 C px 123 -0.107320 5 C px
10 -0.106756 1 O s 219 -0.106744 9 O s
Vector 33 Occ=2.000000D+00 E=-5.492982D-01
MO Center= 8.7D-01, 1.5D-01, 5.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.180132 9 O px 219 0.176246 9 O s
223 0.174265 9 O s 192 0.136988 8 C py
216 0.126277 9 O px 224 0.123207 9 O px
124 -0.119767 5 C py 101 -0.106461 4 C s
190 -0.101689 8 C s 389 -0.101018 15 H s
Vector 34 Occ=2.000000D+00 E=-5.100148D-01
MO Center= 1.4D+00, -1.5D-01, 9.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.190049 8 C px 223 -0.169317 9 O s
221 0.166537 9 O py 222 -0.153900 9 O pz
124 -0.127983 5 C py 187 0.124969 8 C px
219 -0.121068 9 O s 154 -0.119350 6 C pz
217 0.115303 9 O py 226 -0.114306 9 O pz
Vector 35 Occ=2.000000D+00 E=-4.905947D-01
MO Center= 1.5D+00, -3.8D-01, 7.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.205376 8 C pz 220 -0.190864 9 O px
222 0.174855 9 O pz 226 0.148203 9 O pz
152 -0.139189 6 C px 224 -0.136057 9 O px
189 0.131884 8 C pz 216 -0.130192 9 O px
197 0.123112 8 C pz 218 0.114648 9 O pz
Vector 36 Occ=2.000000D+00 E=-4.772612D-01
MO Center= 9.2D-01, 1.1D+00, 9.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.166768 7 H s 192 -0.143907 8 C py
389 -0.133373 15 H s 175 0.126913 7 H s
124 -0.123979 5 C py 154 0.119013 6 C pz
256 -0.118155 10 C s 93 0.113926 4 C s
220 -0.109015 9 O px 125 -0.106488 5 C pz
Vector 37 Occ=2.000000D+00 E=-4.290398D-01
MO Center= 3.1D-01, 2.6D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.331320 8 C s 130 -0.218015 5 C s
101 0.188448 4 C s 222 0.185714 9 O pz
94 0.166484 4 C px 159 -0.166323 6 C s
226 0.156076 9 O pz 98 0.154125 4 C px
280 -0.139390 11 C pz 102 0.137790 4 C px
Vector 38 Occ=2.000000D+00 E=-3.771339D-01
MO Center= -4.7D-01, 1.3D+00, -6.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.235199 3 O pz 71 0.216274 3 O pz
63 0.160400 3 O pz 9 0.141867 1 O pz
65 0.141874 3 O px 69 0.129253 3 O px
97 -0.121796 4 C s 280 0.118813 11 C pz
336 0.114605 13 O px 13 0.110093 1 O pz
Vector 39 Occ=2.000000D+00 E=-3.736691D-01
MO Center= 9.9D-02, -1.6D+00, 3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.245398 14 O py 370 0.220350 14 O py
252 -0.215177 10 C s 256 -0.212092 10 C s
159 0.185880 6 C s 221 -0.174479 9 O py
362 0.168482 14 O py 225 -0.153214 9 O py
257 -0.151139 10 C px 281 0.148281 11 C s
Vector 40 Occ=2.000000D+00 E=-3.712435D-01
MO Center= -7.1D-01, 1.6D+00, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.251544 1 O px 11 0.220264 1 O px
65 -0.221303 3 O px 69 -0.197649 3 O px
67 0.180203 3 O pz 3 0.169424 1 O px
71 0.160923 3 O pz 61 -0.148134 3 O px
63 0.121630 3 O pz 283 0.099800 11 C py
Vector 41 Occ=2.000000D+00 E=-3.645406D-01
MO Center= -4.8D-01, -5.6D-01, -1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.162553 14 O pz 336 0.159672 13 O px
281 0.155318 11 C s 371 0.144076 14 O pz
340 0.137251 13 O px 9 -0.127775 1 O pz
159 0.127460 6 C s 337 -0.124452 13 O py
365 -0.124805 14 O px 8 0.121190 1 O py
Vector 42 Occ=2.000000D+00 E=-3.618237D-01
MO Center= -7.2D-01, -6.0D-01, -5.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.309657 8 C s 8 0.206159 1 O py
130 -0.202144 5 C s 337 0.201913 13 O py
12 0.189443 1 O py 341 0.182220 13 O py
365 0.172052 14 O px 9 -0.153180 1 O pz
369 0.146301 14 O px 4 0.139989 1 O py
Vector 43 Occ=2.000000D+00 E=-3.529445D-01
MO Center= -4.7D-01, 2.6D-01, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.237816 3 O pz 71 0.218156 3 O pz
8 0.208478 1 O py 336 -0.204211 13 O px
12 0.180563 1 O py 340 -0.177699 13 O px
63 0.161462 3 O pz 4 0.142375 1 O py
337 -0.139818 13 O py 332 -0.138667 13 O px
Vector 44 Occ=2.000000D+00 E=-3.491415D-01
MO Center= 3.7D-01, -1.5D-01, 2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.185375 9 O py 225 0.163824 9 O py
8 0.138984 1 O py 125 0.139416 5 C pz
154 0.130859 6 C pz 366 0.127253 14 O py
12 0.126368 1 O py 217 0.124963 9 O py
278 0.117633 11 C px 370 0.112645 14 O py
Vector 45 Occ=2.000000D+00 E=-3.406579D-01
MO Center= -4.2D-01, -1.5D+00, 9.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.242192 14 O py 370 0.228149 14 O py
367 -0.194423 14 O pz 371 -0.170079 14 O pz
256 -0.163802 10 C s 362 0.163268 14 O py
257 -0.159172 10 C px 341 -0.133612 13 O py
363 -0.132440 14 O pz 337 -0.128403 13 O py
Vector 46 Occ=2.000000D+00 E=-3.111830D-01
MO Center= 4.6D-01, -6.6D-02, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.188849 9 O pz 226 0.168047 9 O pz
94 -0.154848 4 C px 278 -0.149096 11 C px
249 0.134879 10 C px 218 0.127588 9 O pz
98 -0.124006 4 C px 282 -0.119169 11 C px
96 0.116044 4 C pz 100 0.111579 4 C pz
Vector 47 Occ=0.000000D+00 E=-1.927734D-01
MO Center= 7.9D-02, 2.8D-02, 1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.263127 6 C s 314 -0.235280 12 N s
278 -0.196652 11 C px 101 -0.194093 4 C s
281 0.191086 11 C s 282 -0.189289 11 C px
198 -0.160069 8 C s 280 -0.150447 11 C pz
43 -0.139950 2 N s 284 -0.137492 11 C pz
Vector 48 Occ=0.000000D+00 E=-1.175939D-01
MO Center= -6.2D-01, 5.8D-01, -7.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.353464 6 C s 40 -0.265988 2 N px
36 -0.242401 2 N px 257 -0.242228 10 C px
256 -0.238376 10 C s 11 0.196986 1 O px
69 0.197952 3 O px 284 -0.191443 11 C pz
198 0.188603 8 C s 65 0.177427 3 O px
Vector 49 Occ=0.000000D+00 E=-1.125938D-01
MO Center= 1.9D-01, -5.6D-01, 3.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.491151 8 C s 256 -0.391458 10 C s
159 0.361875 6 C s 130 -0.300145 5 C s
257 -0.229877 10 C px 131 -0.203257 5 C px
259 -0.202365 10 C pz 197 -0.196164 8 C pz
252 -0.189859 10 C s 129 0.172561 5 C pz
Vector 50 Occ=0.000000D+00 E=-4.514178D-02
MO Center= 6.6D-02, -5.1D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.278041 5 C px 255 -0.278586 10 C pz
259 -0.268846 10 C pz 43 0.242144 2 N s
133 -0.236239 5 C pz 159 0.229603 6 C s
162 0.223411 6 C pz 127 0.220996 5 C px
104 0.216624 4 C pz 311 -0.215890 12 N px
Vector 51 Occ=0.000000D+00 E=-3.556575D-02
MO Center= 3.9D-01, 6.2D-01, 2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.367604 8 C s 101 1.046513 4 C s
159 -0.957682 6 C s 130 -0.892471 5 C s
102 0.718884 4 C px 259 -0.685685 10 C pz
256 -0.649156 10 C s 314 0.615648 12 N s
257 -0.466685 10 C px 178 0.456811 7 H s
Vector 52 Occ=0.000000D+00 E=-1.051743D-02
MO Center= 1.0D+00, 2.3D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.366866 15 H s 178 1.964095 7 H s
132 -1.760148 5 C py 43 -1.391486 2 N s
160 -1.045125 6 C px 104 -0.974015 4 C pz
103 0.946806 4 C py 162 -0.930012 6 C pz
102 -0.780831 4 C px 130 -0.699488 5 C s
Vector 53 Occ=0.000000D+00 E= 1.511562D-02
MO Center= 6.1D-01, 7.6D-01, 5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.516685 2 N s 101 -2.432146 4 C s
103 -2.425126 4 C py 314 2.181709 12 N s
178 2.110962 7 H s 130 -1.899949 5 C s
104 1.340438 4 C pz 285 -1.271041 11 C s
72 -1.121614 3 O s 257 1.111959 10 C px
Vector 54 Occ=0.000000D+00 E= 1.684094D-02
MO Center= 8.7D-01, 8.4D-01, 6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.261494 6 C s 101 -3.779302 4 C s
391 -2.921704 15 H s 103 -2.794054 4 C py
178 2.797450 7 H s 132 2.742645 5 C py
314 -2.134960 12 N s 160 -2.003516 6 C px
43 1.869365 2 N s 162 -1.876297 6 C pz
Vector 55 Occ=0.000000D+00 E= 2.609300D-02
MO Center= 6.6D-01, 1.2D+00, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -3.595305 15 H s 178 3.480633 7 H s
159 3.149125 6 C s 132 2.716799 5 C py
256 -2.555256 10 C s 257 -2.385111 10 C px
198 2.333615 8 C s 160 -2.244827 6 C px
161 -1.515105 6 C py 43 -1.501707 2 N s
Vector 56 Occ=0.000000D+00 E= 3.845401D-02
MO Center= 3.4D-01, 8.5D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.541093 5 C pz 161 -1.408610 6 C py
199 -1.295853 8 C px 256 -1.258510 10 C s
101 1.212560 4 C s 257 -1.161897 10 C px
198 1.070933 8 C s 14 0.953836 1 O s
72 0.829176 3 O s 372 -0.778824 14 O s
Vector 57 Occ=0.000000D+00 E= 5.403736D-02
MO Center= 2.9D-02, -1.6D-01, 4.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.099959 8 C s 130 -9.080994 5 C s
258 -4.752369 10 C py 256 -3.449415 10 C s
103 -3.416577 4 C py 104 3.310437 4 C pz
287 3.320451 11 C py 43 3.117827 2 N s
161 3.040864 6 C py 102 2.768860 4 C px
Vector 58 Occ=0.000000D+00 E= 5.520864D-02
MO Center= -6.1D-01, 1.6D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.179337 6 C s 178 -2.355558 7 H s
43 -2.282798 2 N s 101 -2.019542 4 C s
14 1.999185 1 O s 391 1.888437 15 H s
199 1.618621 8 C px 161 1.576631 6 C py
131 -1.544392 5 C px 314 -1.522012 12 N s
Vector 59 Occ=0.000000D+00 E= 6.505019D-02
MO Center= 1.5D+00, 3.3D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.605456 4 C s 159 -10.211717 6 C s
198 7.584846 8 C s 133 4.051960 5 C pz
104 3.907905 4 C pz 131 3.886054 5 C px
199 -3.614380 8 C px 102 3.538334 4 C px
314 -3.160190 12 N s 130 -3.136172 5 C s
Vector 60 Occ=0.000000D+00 E= 7.125462D-02
MO Center= 3.7D-01, 4.3D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.356014 8 C s 256 -7.320404 10 C s
130 -6.899118 5 C s 259 -5.002122 10 C pz
257 -4.446736 10 C px 287 3.787258 11 C py
101 3.487201 4 C s 199 -2.801211 8 C px
285 -2.529965 11 C s 102 2.494599 4 C px
Vector 61 Occ=0.000000D+00 E= 7.931920D-02
MO Center= 4.5D-01, 6.5D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.533499 6 C s 43 3.252306 2 N s
256 2.771437 10 C s 161 2.344032 6 C py
201 2.324940 8 C pz 102 2.088467 4 C px
200 2.097079 8 C py 257 2.069651 10 C px
72 -1.856053 3 O s 14 -1.780796 1 O s
Vector 62 Occ=0.000000D+00 E= 9.873357D-02
MO Center= 1.9D-01, 1.1D+00, 5.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.271652 6 C s 132 6.389784 5 C py
391 -5.957731 15 H s 257 -4.592117 10 C px
314 -4.374452 12 N s 287 3.692831 11 C py
201 -3.186120 8 C pz 160 2.992196 6 C px
199 -2.948892 8 C px 286 2.947599 11 C px
Vector 63 Occ=0.000000D+00 E= 1.003068D-01
MO Center= 9.4D-01, 1.0D+00, 6.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.284255 6 C s 256 -8.107388 10 C s
200 -6.365099 8 C py 257 -6.028390 10 C px
178 5.190830 7 H s 259 -4.148867 10 C pz
104 -4.124991 4 C pz 43 -3.984078 2 N s
162 -3.800060 6 C pz 287 3.658162 11 C py
Vector 64 Occ=0.000000D+00 E= 1.030225D-01
MO Center= 1.0D+00, 6.7D-01, 7.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.612510 4 C s 178 -3.332488 7 H s
198 3.243895 8 C s 133 2.997029 5 C pz
131 2.782256 5 C px 200 -2.718409 8 C py
391 -2.425042 15 H s 287 2.069422 11 C py
227 -1.930725 9 O s 259 1.683735 10 C pz
Vector 65 Occ=0.000000D+00 E= 1.125086D-01
MO Center= -9.6D-02, -4.2D-01, 8.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.567735 6 C s 101 -8.313955 4 C s
198 -6.970974 8 C s 103 -5.074125 4 C py
43 4.562555 2 N s 102 -3.880399 4 C px
130 3.869745 5 C s 200 -3.586787 8 C py
372 3.239476 14 O s 133 -3.154121 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.193020D-01
MO Center= 5.9D-01, 5.7D-01, 7.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -11.487932 10 C s 198 11.320255 8 C s
259 -8.558553 10 C pz 314 7.577035 12 N s
257 -6.997917 10 C px 133 5.607638 5 C pz
162 -5.240585 6 C pz 200 -5.197609 8 C py
199 -5.164104 8 C px 287 5.182684 11 C py
Vector 67 Occ=0.000000D+00 E= 1.221822D-01
MO Center= 3.5D-01, 4.1D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.097081 10 C px 256 3.896019 10 C s
178 -3.802728 7 H s 132 -3.500211 5 C py
259 3.437066 10 C pz 161 3.021039 6 C py
200 3.013777 8 C py 314 -2.955484 12 N s
288 -2.762343 11 C pz 343 2.641900 13 O s
Vector 68 Occ=0.000000D+00 E= 1.248165D-01
MO Center= 3.2D-02, 4.0D-01, 3.0D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.366281 4 C s 198 8.725236 8 C s
256 -7.832874 10 C s 259 -7.089956 10 C pz
102 5.170310 4 C px 103 5.170703 4 C py
131 5.004781 5 C px 200 -4.481788 8 C py
130 -4.096504 5 C s 286 -4.048434 11 C px
Vector 69 Occ=0.000000D+00 E= 1.301128D-01
MO Center= 3.7D-01, 3.8D-01, 6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -18.179709 8 C s 159 16.911999 6 C s
101 -14.668569 4 C s 130 13.008171 5 C s
103 -8.725337 4 C py 43 8.549088 2 N s
314 -7.108688 12 N s 258 -5.180856 10 C py
133 -4.612414 5 C pz 131 -4.322900 5 C px
Vector 70 Occ=0.000000D+00 E= 1.333134D-01
MO Center= 8.5D-01, 1.7D+00, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.960721 6 C s 132 11.908479 5 C py
101 -10.398462 4 C s 391 -9.250187 15 H s
160 -8.792380 6 C px 178 8.149731 7 H s
102 -5.759420 4 C px 256 -5.422924 10 C s
103 -5.208809 4 C py 257 -5.132116 10 C px
Vector 71 Occ=0.000000D+00 E= 1.347589D-01
MO Center= 2.3D-01, 3.8D-02, 3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 5.986162 6 C py 198 4.799714 8 C s
130 -4.691448 5 C s 43 4.392995 2 N s
160 -3.553800 6 C px 201 3.440996 8 C pz
199 3.421307 8 C px 286 3.267281 11 C px
101 -3.069870 4 C s 72 -2.988123 3 O s
Vector 72 Occ=0.000000D+00 E= 1.455200D-01
MO Center= 1.5D-01, 2.5D-01, 6.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.681172 6 C s 256 -15.356090 10 C s
101 -14.588152 4 C s 198 8.075583 8 C s
314 6.996949 12 N s 257 -6.832734 10 C px
200 -6.604425 8 C py 130 -5.931141 5 C s
131 -5.469929 5 C px 285 -4.967939 11 C s
Vector 73 Occ=0.000000D+00 E= 1.545012D-01
MO Center= 2.3D-01, 6.5D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.263456 6 C s 256 -16.962679 10 C s
198 15.295491 8 C s 200 -10.974112 8 C py
257 -9.229410 10 C px 199 -8.835854 8 C px
130 -7.229340 5 C s 201 -6.774125 8 C pz
131 -5.588520 5 C px 101 -5.094027 4 C s
Vector 74 Occ=0.000000D+00 E= 1.602991D-01
MO Center= 2.6D-01, 4.5D-01, -2.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.296619 6 C s 200 -9.801004 8 C py
256 -9.046012 10 C s 257 -8.779001 10 C px
201 -7.544686 8 C pz 72 6.053098 3 O s
45 -5.354638 2 N py 161 -5.181485 6 C py
104 4.976739 4 C pz 130 4.168255 5 C s
Vector 75 Occ=0.000000D+00 E= 1.646446D-01
MO Center= 2.3D-02, -3.7D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.551881 10 C s 159 -10.102446 6 C s
198 -8.987470 8 C s 199 8.631839 8 C px
200 8.396569 8 C py 43 -6.977670 2 N s
314 -6.798920 12 N s 285 6.200680 11 C s
372 5.612439 14 O s 161 5.427384 6 C py
Vector 76 Occ=0.000000D+00 E= 1.698066D-01
MO Center= -2.1D-01, 5.6D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.562925 4 C s 43 19.218406 2 N s
103 -17.234439 4 C py 257 17.200612 10 C px
198 -15.122513 8 C s 256 13.299923 10 C s
259 11.090700 10 C pz 133 -10.966165 5 C pz
131 -10.415644 5 C px 200 9.368400 8 C py
Vector 77 Occ=0.000000D+00 E= 1.760520D-01
MO Center= -1.6D-01, -1.5D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.875488 6 C s 101 -17.850734 4 C s
104 -12.680460 4 C pz 314 -12.683860 12 N s
131 -12.436476 5 C px 43 -9.712398 2 N s
133 -8.969938 5 C pz 160 -7.912803 6 C px
161 7.350584 6 C py 258 -6.248199 10 C py
Vector 78 Occ=0.000000D+00 E= 1.833069D-01
MO Center= -3.6D-01, -7.9D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 49.885812 8 C s 130 -34.454793 5 C s
256 -18.000605 10 C s 257 -12.981473 10 C px
104 12.711973 4 C pz 43 11.811043 2 N s
259 -11.242234 10 C pz 101 10.243390 4 C s
287 8.633626 11 C py 285 -8.351397 11 C s
Vector 79 Occ=0.000000D+00 E= 1.868110D-01
MO Center= 1.3D-01, -3.9D-02, -2.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 31.359887 8 C s 130 -23.397284 5 C s
314 -15.568227 12 N s 101 13.704407 4 C s
258 -13.245649 10 C py 159 -12.385142 6 C s
287 9.749626 11 C py 257 -7.914942 10 C px
104 6.644748 4 C pz 343 6.512998 13 O s
Vector 80 Occ=0.000000D+00 E= 1.924097D-01
MO Center= 3.6D-01, 2.9D-01, 4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 63.807376 6 C s 101 -48.730009 4 C s
131 -24.647429 5 C px 103 -20.405029 4 C py
104 -19.608450 4 C pz 133 -16.423926 5 C pz
161 15.431599 6 C py 160 -14.882220 6 C px
256 -14.509515 10 C s 130 -14.104208 5 C s
Vector 81 Occ=0.000000D+00 E= 1.992828D-01
MO Center= 1.7D-02, 3.5D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.667600 8 C s 130 -19.441406 5 C s
161 17.734694 6 C py 101 -13.643698 4 C s
133 -13.011344 5 C pz 131 -12.544322 5 C px
159 11.817823 6 C s 160 -9.913672 6 C px
200 9.251439 8 C py 103 -6.810204 4 C py
Vector 82 Occ=0.000000D+00 E= 2.004884D-01
MO Center= 1.3D-01, 5.7D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.010375 6 C s 198 30.210134 8 C s
130 -19.219630 5 C s 101 -17.795012 4 C s
256 -16.224781 10 C s 257 -13.866117 10 C px
131 -13.662677 5 C px 161 10.448680 6 C py
133 -9.869688 5 C pz 259 -8.916301 10 C pz
Vector 83 Occ=0.000000D+00 E= 2.058161D-01
MO Center= 9.3D-01, 7.7D-04, 4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 39.788452 6 C py 130 -30.322176 5 C s
198 30.351351 8 C s 200 28.032157 8 C py
256 27.436217 10 C s 257 22.321968 10 C px
131 -19.432263 5 C px 159 -17.565247 6 C s
133 -17.467318 5 C pz 160 -17.500030 6 C px
Vector 84 Occ=0.000000D+00 E= 2.100282D-01
MO Center= -7.1D-01, 3.2D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.380467 8 C s 130 -18.476150 5 C s
161 15.466658 6 C py 131 -11.239842 5 C px
43 10.609574 2 N s 200 8.391040 8 C py
101 -7.569091 4 C s 201 6.889929 8 C pz
259 -5.980222 10 C pz 160 -5.900084 6 C px
Vector 85 Occ=0.000000D+00 E= 2.208905D-01
MO Center= 3.5D-02, -9.2D-01, 9.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 21.699515 10 C s 257 16.430703 10 C px
259 13.826061 10 C pz 314 -12.066471 12 N s
161 11.707942 6 C py 200 10.996280 8 C py
103 -8.559916 4 C py 343 8.217877 13 O s
315 -7.732388 12 N px 159 -7.581812 6 C s
Vector 86 Occ=0.000000D+00 E= 2.337351D-01
MO Center= -2.3D-01, -1.3D-03, 4.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.123872 6 C s 101 -21.971065 4 C s
256 -13.632344 10 C s 198 -13.369082 8 C s
130 11.281422 5 C s 200 -9.635848 8 C py
257 -9.659510 10 C px 161 -9.284841 6 C py
102 -9.192327 4 C px 104 -8.235559 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.445487D-01
MO Center= -6.8D-01, 5.8D-01, -5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 17.421949 6 C py 256 17.309778 10 C s
131 -14.356364 5 C px 101 -14.231663 4 C s
133 -14.159913 5 C pz 287 -12.510730 11 C py
257 12.212752 10 C px 200 11.852736 8 C py
314 -10.004494 12 N s 199 7.624145 8 C px
Vector 88 Occ=0.000000D+00 E= 2.463335D-01
MO Center= 2.6D-02, 9.9D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -36.390218 6 C s 101 33.459883 4 C s
43 -16.289897 2 N s 131 13.751528 5 C px
133 12.868453 5 C pz 103 11.572307 4 C py
161 -9.123042 6 C py 102 8.123673 4 C px
160 7.767892 6 C px 314 -6.258702 12 N s
Vector 89 Occ=0.000000D+00 E= 2.513410D-01
MO Center= -2.1D-01, -1.9D-01, -7.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.055101 6 C s 256 -27.634729 10 C s
198 17.414696 8 C s 257 -16.773151 10 C px
101 -16.223731 4 C s 200 -12.346369 8 C py
287 10.419862 11 C py 132 9.324842 5 C py
130 -9.034036 5 C s 259 -8.676196 10 C pz
Vector 90 Occ=0.000000D+00 E= 2.589553D-01
MO Center= -2.5D-01, 1.2D+00, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.272483 12 N s 132 -10.166033 5 C py
256 -9.820592 10 C s 159 8.875268 6 C s
391 7.967010 15 H s 101 -7.880683 4 C s
43 6.572902 2 N s 198 -6.277831 8 C s
285 -5.978278 11 C s 259 -5.778110 10 C pz
Vector 91 Occ=0.000000D+00 E= 2.674259D-01
MO Center= 1.6D+00, -8.1D-01, 6.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.429956 8 C s 159 15.783340 6 C s
130 -14.988446 5 C s 101 -11.714827 4 C s
161 10.452739 6 C py 131 -10.164678 5 C px
133 -6.842026 5 C pz 259 -6.397916 10 C pz
317 6.322225 12 N pz 160 -5.963236 6 C px
Vector 92 Occ=0.000000D+00 E= 2.760302D-01
MO Center= -3.5D-01, 4.3D-01, -4.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -18.001894 10 C px 101 17.362471 4 C s
256 -17.276101 10 C s 161 -15.962654 6 C py
200 -15.127170 8 C py 133 14.811191 5 C pz
103 12.970832 4 C py 131 12.525544 5 C px
259 -11.104250 10 C pz 199 -9.065860 8 C px
Vector 93 Occ=0.000000D+00 E= 2.831236D-01
MO Center= 4.1D-02, 5.2D-01, -2.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 16.040382 10 C s 161 14.908827 6 C py
259 14.202319 10 C pz 314 -13.773712 12 N s
131 -12.148715 5 C px 103 -11.705300 4 C py
133 -9.979478 5 C pz 200 9.361541 8 C py
258 -8.567206 10 C py 257 7.702103 10 C px
Vector 94 Occ=0.000000D+00 E= 2.899697D-01
MO Center= 6.5D-01, -4.5D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 13.647621 8 C py 160 -11.988398 6 C px
103 -9.102106 4 C py 130 -7.920598 5 C s
101 -7.319918 4 C s 258 -7.174457 10 C py
43 6.511562 2 N s 257 6.349483 10 C px
132 6.133063 5 C py 256 6.106333 10 C s
Vector 95 Occ=0.000000D+00 E= 2.935520D-01
MO Center= -1.4D-01, 2.8D-01, 5.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 24.066452 6 C py 130 -16.283043 5 C s
133 -14.938456 5 C pz 256 14.644294 10 C s
200 14.514974 8 C py 198 13.425308 8 C s
131 -12.599634 5 C px 160 -11.121070 6 C px
257 10.789504 10 C px 101 -9.588407 4 C s
Vector 96 Occ=0.000000D+00 E= 2.967310D-01
MO Center= 4.2D-01, -2.5D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.354067 4 C pz 159 -9.084648 6 C s
101 7.296148 4 C s 160 5.765262 6 C px
131 5.191442 5 C px 43 5.055569 2 N s
162 4.833340 6 C pz 314 4.591310 12 N s
46 -4.548547 2 N pz 257 4.140383 10 C px
Vector 97 Occ=0.000000D+00 E= 3.008646D-01
MO Center= -4.7D-02, 6.8D-01, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.937691 12 N s 159 6.634181 6 C s
287 5.987697 11 C py 256 -5.893437 10 C s
198 -5.738407 8 C s 130 5.021441 5 C s
101 -4.672914 4 C s 200 -4.540030 8 C py
43 -4.392533 2 N s 194 -4.108892 8 C s
Vector 98 Occ=0.000000D+00 E= 3.059189D-01
MO Center= -7.1D-01, 5.3D-01, -6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 28.214516 8 C s 101 23.403255 4 C s
159 -20.524990 6 C s 130 -14.979503 5 C s
103 14.852678 4 C py 102 11.579147 4 C px
45 -9.815712 2 N py 257 -8.860070 10 C px
44 -8.032191 2 N px 72 7.993848 3 O s
Vector 99 Occ=0.000000D+00 E= 3.112007D-01
MO Center= -1.7D-01, -3.4D-01, 4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.658706 8 C s 130 -18.878849 5 C s
161 13.484390 6 C py 314 10.076411 12 N s
102 9.546664 4 C px 43 -8.551719 2 N s
200 8.572074 8 C py 159 -8.034556 6 C s
131 -7.155735 5 C px 287 6.627705 11 C py
Vector 100 Occ=0.000000D+00 E= 3.184676D-01
MO Center= 1.1D-01, 6.2D-02, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.183587 4 C s 159 -38.886093 6 C s
131 21.231951 5 C px 161 -16.986776 6 C py
104 16.834818 4 C pz 133 15.919778 5 C pz
103 11.790070 4 C py 160 10.256203 6 C px
287 8.604974 11 C py 257 -8.436323 10 C px
Vector 101 Occ=0.000000D+00 E= 3.274836D-01
MO Center= 5.9D-01, -7.0D-01, 6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.170125 8 C s 159 28.127159 6 C s
130 -22.441897 5 C s 101 -16.819763 4 C s
256 -14.982290 10 C s 160 -13.018456 6 C px
161 11.552185 6 C py 131 -11.431013 5 C px
132 10.596203 5 C py 257 -9.329859 10 C px
Vector 102 Occ=0.000000D+00 E= 3.360692D-01
MO Center= 5.1D-01, -1.1D-01, -3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.206703 6 C s 101 -13.159792 4 C s
198 12.654445 8 C s 131 -10.958926 5 C px
130 -10.833698 5 C s 161 8.423722 6 C py
103 -8.052910 4 C py 104 -6.856402 4 C pz
133 -6.865545 5 C pz 259 -6.410597 10 C pz
Vector 103 Occ=0.000000D+00 E= 3.390083D-01
MO Center= 7.5D-03, 6.9D-01, 7.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.096646 6 C s 101 -9.927059 4 C s
287 -8.797797 11 C py 45 -7.950510 2 N py
288 7.944203 11 C pz 259 -6.747000 10 C pz
132 5.969398 5 C py 103 5.642008 4 C py
130 5.574935 5 C s 258 5.576259 10 C py
Vector 104 Occ=0.000000D+00 E= 3.398985D-01
MO Center= 1.1D+00, -7.5D-01, 3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -7.510028 8 C pz 259 7.499324 10 C pz
104 7.455347 4 C pz 159 -7.453779 6 C s
288 -6.970781 11 C pz 101 6.528872 4 C s
317 -5.880887 12 N pz 199 -5.760002 8 C px
161 -5.436328 6 C py 198 4.739499 8 C s
Vector 105 Occ=0.000000D+00 E= 3.496113D-01
MO Center= -1.5D-01, -5.4D-01, 1.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 45.328076 6 C s 101 -25.763716 4 C s
256 -16.051402 10 C s 257 -15.967639 10 C px
103 -10.663573 4 C py 131 -10.520138 5 C px
132 10.236151 5 C py 102 -9.657367 4 C px
104 -9.408807 4 C pz 315 8.962680 12 N px
Vector 106 Occ=0.000000D+00 E= 3.563051D-01
MO Center= -6.5D-03, -1.7D+00, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.407758 6 C s 101 -16.463328 4 C s
257 -16.246528 10 C px 256 -14.858611 10 C s
198 14.148601 8 C s 104 -10.784839 4 C pz
130 -10.789483 5 C s 259 -8.345114 10 C pz
288 7.891302 11 C pz 131 -7.499922 5 C px
Vector 107 Occ=0.000000D+00 E= 3.625744D-01
MO Center= -9.7D-03, -6.7D-01, -4.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 31.546843 10 C s 257 24.682649 10 C px
200 21.088980 8 C py 259 19.727283 10 C pz
198 -18.452844 8 C s 103 -17.870967 4 C py
101 -14.624306 4 C s 161 14.008367 6 C py
199 13.275081 8 C px 201 10.832763 8 C pz
Vector 108 Occ=0.000000D+00 E= 3.768508D-01
MO Center= 1.6D-01, 7.3D-01, -2.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.109450 2 N s 256 -14.068053 10 C s
101 12.306627 4 C s 257 -11.583241 10 C px
161 -11.465108 6 C py 200 -10.381152 8 C py
104 8.089357 4 C pz 131 7.909591 5 C px
133 7.939672 5 C pz 201 -7.898156 8 C pz
Vector 109 Occ=0.000000D+00 E= 3.808242D-01
MO Center= 2.1D-01, -9.3D-01, 6.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.705309 8 C s 101 21.155501 4 C s
256 -14.764705 10 C s 159 -13.451950 6 C s
130 -12.194046 5 C s 104 11.641667 4 C pz
257 -11.492203 10 C px 133 10.720158 5 C pz
131 9.563402 5 C px 102 9.062186 4 C px
Vector 110 Occ=0.000000D+00 E= 3.853511D-01
MO Center= 2.6D-03, -8.4D-01, 7.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -25.482072 12 N s 198 23.390735 8 C s
43 17.558800 2 N s 130 -17.273748 5 C s
200 16.466783 8 C py 161 11.376031 6 C py
372 10.937511 14 O s 258 -10.597110 10 C py
132 9.562591 5 C py 256 9.413263 10 C s
Vector 111 Occ=0.000000D+00 E= 3.870317D-01
MO Center= -2.8D-01, -4.9D-01, -3.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.360995 4 C s 161 -12.739935 6 C py
131 11.308535 5 C px 133 10.516747 5 C pz
256 -10.169511 10 C s 159 -9.282280 6 C s
199 -7.815771 8 C px 200 -7.834929 8 C py
314 -7.462607 12 N s 257 -7.129033 10 C px
Vector 112 Occ=0.000000D+00 E= 3.951191D-01
MO Center= 3.0D-01, -6.6D-02, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 23.128594 12 N s 198 20.397551 8 C s
130 -14.857547 5 C s 256 -11.603836 10 C s
259 -11.494990 10 C pz 343 -11.486640 13 O s
258 6.079527 10 C py 199 -5.547495 8 C px
317 5.267227 12 N pz 285 -4.993704 11 C s
Vector 113 Occ=0.000000D+00 E= 4.018766D-01
MO Center= -3.5D-01, 8.4D-01, -4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.901997 2 N s 101 -14.663310 4 C s
14 -11.494317 1 O s 133 -9.170019 5 C pz
161 9.020029 6 C py 159 7.862878 6 C s
131 -7.635911 5 C px 314 7.505633 12 N s
287 -7.216383 11 C py 258 6.203377 10 C py
Vector 114 Occ=0.000000D+00 E= 4.165194D-01
MO Center= 1.4D-01, 6.7D-01, -1.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 45.150781 6 C s 43 29.056689 2 N s
101 -28.157255 4 C s 256 -26.725326 10 C s
314 25.953538 12 N s 200 -14.454128 8 C py
72 -11.596569 3 O s 259 -11.040311 10 C pz
103 -10.135143 4 C py 257 -9.140291 10 C px
Vector 115 Occ=0.000000D+00 E= 4.278180D-01
MO Center= 3.6D-01, 5.7D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.713726 6 C s 256 -11.419221 10 C s
101 -10.194881 4 C s 194 -8.178749 8 C s
257 -8.173292 10 C px 372 7.347144 14 O s
200 -6.694208 8 C py 72 -4.945751 3 O s
315 4.690735 12 N px 97 -4.412848 4 C s
Vector 116 Occ=0.000000D+00 E= 4.324236D-01
MO Center= 1.4D-01, -4.5D-01, 1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.097187 6 C s 101 -18.015271 4 C s
131 -11.452502 5 C px 281 -9.621191 11 C s
103 -8.495788 4 C py 133 -8.422628 5 C pz
256 -7.790526 10 C s 372 -7.764094 14 O s
198 7.635745 8 C s 161 6.854814 6 C py
Vector 117 Occ=0.000000D+00 E= 4.423694D-01
MO Center= 1.3D-01, 5.4D-01, 5.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.405356 6 C s 198 7.784957 8 C s
281 7.724071 11 C s 126 7.113839 5 C s
155 -5.909603 6 C s 101 -4.952358 4 C s
343 4.591699 13 O s 288 4.206591 11 C pz
104 -4.022951 4 C pz 259 -3.958863 10 C pz
Vector 118 Occ=0.000000D+00 E= 4.711528D-01
MO Center= 3.9D-01, 6.8D-01, 4.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.816925 2 N s 252 13.468219 10 C s
256 11.011135 10 C s 198 -10.553593 8 C s
97 -9.228026 4 C s 257 8.708761 10 C px
14 -8.236002 1 O s 200 7.880624 8 C py
199 7.028868 8 C px 126 -6.473932 5 C s
Vector 119 Occ=0.000000D+00 E= 4.839704D-01
MO Center= -5.1D-02, 1.1D+00, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.151436 3 O s 14 -13.654073 1 O s
45 -12.172265 2 N py 198 11.154950 8 C s
101 10.589698 4 C s 103 9.607960 4 C py
314 -9.234426 12 N s 257 -8.585667 10 C px
46 -7.910161 2 N pz 252 -7.460306 10 C s
Vector 120 Occ=0.000000D+00 E= 4.890019D-01
MO Center= -1.6D-01, -2.7D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 18.133638 13 O s 159 -14.705119 6 C s
72 12.182633 3 O s 314 -12.079994 12 N s
372 -10.534664 14 O s 317 -10.418017 12 N pz
315 -10.283642 12 N px 43 -9.482867 2 N s
256 8.521226 10 C s 101 8.271660 4 C s
Vector 121 Occ=0.000000D+00 E= 5.011549D-01
MO Center= -1.7D-02, 6.9D-01, 4.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.116049 3 O s 45 -13.660571 2 N py
343 -13.460257 13 O s 103 13.054079 4 C py
14 -11.943186 1 O s 101 9.625211 4 C s
256 -9.538337 10 C s 259 -9.543520 10 C pz
372 9.423001 14 O s 317 8.783955 12 N pz
Vector 122 Occ=0.000000D+00 E= 5.044468D-01
MO Center= 2.2D-01, -6.2D-02, 3.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.225096 6 C s 161 -8.367727 6 C py
198 -8.208706 8 C s 256 -8.140220 10 C s
314 7.875227 12 N s 372 -7.840571 14 O s
101 -6.545259 4 C s 43 5.758068 2 N s
200 -5.624700 8 C py 72 -5.370015 3 O s
Vector 123 Occ=0.000000D+00 E= 5.140586D-01
MO Center= -4.7D-01, -4.0D-01, -1.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.015135 6 C s 198 17.192531 8 C s
372 16.321907 14 O s 130 -14.040749 5 C s
101 -11.612542 4 C s 256 -11.474191 10 C s
317 9.809424 12 N pz 257 -9.652791 10 C px
315 9.597302 12 N px 343 -9.611061 13 O s
Vector 124 Occ=0.000000D+00 E= 5.171858D-01
MO Center= 2.6D-01, 9.1D-01, 3.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.249537 6 C s 103 -12.072042 4 C py
72 -11.156533 3 O s 101 -11.104459 4 C s
45 10.288096 2 N py 314 -9.545865 12 N s
343 8.482051 13 O s 14 8.048870 1 O s
97 -7.207555 4 C s 259 6.880385 10 C pz
Vector 125 Occ=0.000000D+00 E= 5.378901D-01
MO Center= 6.8D-02, 2.1D-01, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.470095 10 C s 257 17.747096 10 C px
198 -16.114242 8 C s 159 -14.316035 6 C s
259 12.387303 10 C pz 343 10.680195 13 O s
126 -10.218351 5 C s 200 9.901548 8 C py
161 9.631945 6 C py 281 8.354343 11 C s
Vector 126 Occ=0.000000D+00 E= 5.408155D-01
MO Center= -3.1D-01, 4.6D-02, -1.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.400320 8 C s 159 -13.953040 6 C s
130 -13.537914 5 C s 14 -11.934788 1 O s
101 11.296813 4 C s 45 -10.650027 2 N py
155 9.381310 6 C s 281 9.251714 11 C s
43 9.088261 2 N s 72 7.878813 3 O s
Vector 127 Occ=0.000000D+00 E= 5.451062D-01
MO Center= 1.5D-01, 3.6D-01, 1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.421625 2 N s 198 -9.197565 8 C s
72 -8.922846 3 O s 103 -7.116210 4 C py
257 6.704342 10 C px 372 -6.713133 14 O s
252 -6.206576 10 C s 101 -5.936289 4 C s
130 5.621790 5 C s 314 5.566369 12 N s
Vector 128 Occ=0.000000D+00 E= 5.563876D-01
MO Center= 3.3D-01, 5.8D-01, 3.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.588029 6 C s 97 12.113228 4 C s
43 -11.114331 2 N s 161 -9.945750 6 C py
256 -8.902783 10 C s 257 -8.658704 10 C px
126 -8.519884 5 C s 200 -7.531366 8 C py
372 7.530002 14 O s 252 7.406955 10 C s
Vector 129 Occ=0.000000D+00 E= 5.589403D-01
MO Center= -3.3D-01, -1.6D-01, -4.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.653404 8 C s 130 -20.883262 5 C s
43 12.730824 2 N s 161 12.497134 6 C py
343 -10.651513 13 O s 372 10.190168 14 O s
317 9.538999 12 N pz 14 -8.782414 1 O s
200 8.617989 8 C py 160 -7.461132 6 C px
Vector 130 Occ=0.000000D+00 E= 5.714823D-01
MO Center= 5.6D-01, 8.9D-01, 7.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.453603 10 C s 161 9.412332 6 C py
257 7.630490 10 C px 200 7.512904 8 C py
259 6.708006 10 C pz 199 6.475088 8 C px
133 -6.403209 5 C pz 287 -6.060053 11 C py
159 -5.506918 6 C s 160 -5.252576 6 C px
Vector 131 Occ=0.000000D+00 E= 5.880572D-01
MO Center= -1.9D-01, 8.1D-01, 2.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.206192 2 N s 159 12.049523 6 C s
256 -7.931958 10 C s 97 -7.034054 4 C s
103 -6.620318 4 C py 132 6.462936 5 C py
14 -6.158517 1 O s 257 -5.429451 10 C px
101 -5.206222 4 C s 252 -5.207049 10 C s
Vector 132 Occ=0.000000D+00 E= 5.927739D-01
MO Center= 8.0D-01, 1.1D-01, 4.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.966507 6 C s 101 -8.111382 4 C s
256 -6.648925 10 C s 200 -5.305740 8 C py
343 4.838092 13 O s 372 -3.979701 14 O s
162 -3.800211 6 C pz 315 -3.595299 12 N px
104 -2.975211 4 C pz 390 2.964654 15 H s
Vector 133 Occ=0.000000D+00 E= 6.049547D-01
MO Center= 4.1D-01, 4.2D-01, 6.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.298390 12 N s 194 9.066946 8 C s
132 -8.204833 5 C py 343 -8.100867 13 O s
126 -7.776138 5 C s 72 7.334101 3 O s
258 7.184837 10 C py 155 -6.868816 6 C s
159 -6.472705 6 C s 198 -6.278502 8 C s
Vector 134 Occ=0.000000D+00 E= 6.182359D-01
MO Center= 4.4D-01, 1.4D-01, 2.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.831876 6 C s 314 11.171003 12 N s
194 11.057932 8 C s 101 -10.900867 4 C s
43 10.059877 2 N s 256 -8.808824 10 C s
343 -6.682452 13 O s 259 -6.363127 10 C pz
155 -6.233765 6 C s 252 -5.765208 10 C s
Vector 135 Occ=0.000000D+00 E= 6.301974D-01
MO Center= 6.6D-01, 8.3D-01, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.483121 5 C s 314 -8.310780 12 N s
198 -7.965005 8 C s 160 5.805036 6 C px
343 5.545465 13 O s 259 4.308725 10 C pz
97 4.030280 4 C s 101 4.020130 4 C s
161 -3.855625 6 C py 317 -3.793095 12 N pz
Vector 136 Occ=0.000000D+00 E= 6.442945D-01
MO Center= 9.3D-01, 1.1D+00, 1.0D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.616243 6 C s 101 -16.229443 4 C s
132 10.353180 5 C py 160 -8.917805 6 C px
155 -8.716648 6 C s 162 -8.465464 6 C pz
256 -8.151690 10 C s 102 -7.804018 4 C px
103 -7.599218 4 C py 104 -7.307377 4 C pz
Vector 137 Occ=0.000000D+00 E= 6.554204D-01
MO Center= 1.2D-01, -1.1D-02, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.863424 12 N s 252 -9.028351 10 C s
256 -6.733930 10 C s 343 -6.635159 13 O s
132 -6.078161 5 C py 103 5.483860 4 C py
97 -4.857580 4 C s 131 4.300518 5 C px
254 4.030539 10 C py 101 3.950445 4 C s
Vector 138 Occ=0.000000D+00 E= 6.664358D-01
MO Center= 1.2D+00, 9.3D-02, 8.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.010357 8 C s 194 9.470619 8 C s
43 9.414220 2 N s 281 9.285303 11 C s
126 8.770998 5 C s 130 -7.990119 5 C s
159 -7.586543 6 C s 155 -6.728192 6 C s
101 6.542813 4 C s 227 -6.374278 9 O s
Vector 139 Occ=0.000000D+00 E= 6.751513D-01
MO Center= 1.9D-01, 9.4D-01, 9.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.729075 4 C s 198 16.560200 8 C s
43 -15.081655 2 N s 130 -10.227741 5 C s
281 -8.564762 11 C s 287 6.802263 11 C py
155 -5.682458 6 C s 314 5.412866 12 N s
14 5.110362 1 O s 283 -4.653038 11 C py
Vector 140 Occ=0.000000D+00 E= 6.962909D-01
MO Center= 3.2D-01, 2.6D-01, 5.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.860751 8 C s 252 -10.560629 10 C s
281 9.494904 11 C s 161 -9.028079 6 C py
126 -8.810448 5 C s 198 -7.872414 8 C s
131 6.409010 5 C px 130 6.289156 5 C s
101 6.024021 4 C s 256 -5.582991 10 C s
Vector 141 Occ=0.000000D+00 E= 7.112767D-01
MO Center= 5.9D-02, 6.4D-01, 3.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.414840 6 C s 101 -16.499572 4 C s
194 -10.829941 8 C s 131 -8.610503 5 C px
97 8.189374 4 C s 126 -7.626744 5 C s
130 -7.549803 5 C s 160 -7.228799 6 C px
198 7.198149 8 C s 161 6.974057 6 C py
Vector 142 Occ=0.000000D+00 E= 7.155090D-01
MO Center= 1.0D-01, -2.8D-02, 4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.255248 5 C s 97 -11.958716 4 C s
252 -11.501614 10 C s 155 -9.294135 6 C s
101 -8.858808 4 C s 161 7.933777 6 C py
281 7.633026 11 C s 194 7.566986 8 C s
256 6.938711 10 C s 131 -6.265300 5 C px
Vector 143 Occ=0.000000D+00 E= 7.281816D-01
MO Center= 3.3D-01, 2.1D-01, 2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.018827 10 C s 256 14.705423 10 C s
281 -11.218866 11 C s 198 -10.712797 8 C s
314 -10.457027 12 N s 159 -9.863996 6 C s
257 7.142100 10 C px 259 6.474698 10 C pz
155 -6.414970 6 C s 196 6.327740 8 C py
Vector 144 Occ=0.000000D+00 E= 7.460481D-01
MO Center= -3.4D-01, -6.8D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.387452 10 C s 198 -12.456276 8 C s
97 11.384879 4 C s 310 10.041918 12 N s
159 -9.644116 6 C s 257 9.000487 10 C px
281 -8.803268 11 C s 259 7.900031 10 C pz
130 7.419857 5 C s 314 -6.832639 12 N s
Vector 145 Occ=0.000000D+00 E= 7.525332D-01
MO Center= 1.4D-01, 8.8D-01, 8.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.554187 6 C s 39 9.703040 2 N s
101 8.300852 4 C s 198 -7.143994 8 C s
155 6.947890 6 C s 126 -6.707310 5 C s
281 -6.218656 11 C s 130 5.829515 5 C s
310 5.638690 12 N s 161 -5.217239 6 C py
Vector 146 Occ=0.000000D+00 E= 7.765280D-01
MO Center= 1.2D-01, 8.5D-02, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.762012 8 C s 281 -6.288918 11 C s
314 5.517201 12 N s 310 -5.123809 12 N s
39 -4.893122 2 N s 227 -4.257377 9 O s
126 3.526723 5 C s 256 -2.884385 10 C s
99 -2.768913 4 C py 97 2.667971 4 C s
Vector 147 Occ=0.000000D+00 E= 7.790848D-01
MO Center= 3.5D-02, 3.7D-01, 3.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 23.701040 11 C s 97 -14.155779 4 C s
252 -9.465756 10 C s 155 -9.377586 6 C s
257 8.272119 10 C px 159 -6.899678 6 C s
256 6.806445 10 C s 99 6.583365 4 C py
43 6.056326 2 N s 194 5.754349 8 C s
Vector 148 Occ=0.000000D+00 E= 7.965433D-01
MO Center= -1.4D-01, 2.3D-02, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 13.995619 10 C s 283 12.885493 11 C py
99 10.053607 4 C py 198 8.562354 8 C s
97 -8.076911 4 C s 253 -6.603605 10 C px
282 -5.211120 11 C px 257 -5.132331 10 C px
126 -5.041711 5 C s 255 -4.866744 10 C pz
Vector 149 Occ=0.000000D+00 E= 8.068736D-01
MO Center= 7.9D-01, -3.6D-03, 4.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.334969 6 C s 198 10.153860 8 C s
97 -9.505934 4 C s 253 -9.360738 10 C px
283 9.015670 11 C py 101 -8.917381 4 C s
130 -8.891271 5 C s 161 6.935050 6 C py
195 -6.930147 8 C px 281 6.627865 11 C s
Vector 150 Occ=0.000000D+00 E= 8.366454D-01
MO Center= -7.2D-01, 1.9D+00, -1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.896879 6 C s 101 -7.902904 4 C s
198 -7.777523 8 C s 102 -6.721204 4 C px
130 4.950888 5 C s 44 4.352615 2 N px
43 3.748763 2 N s 161 -3.337686 6 C py
286 2.538195 11 C px 283 2.524161 11 C py
Vector 151 Occ=0.000000D+00 E= 8.457683D-01
MO Center= 2.7D-01, -8.5D-01, 3.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.480992 4 C s 198 10.266079 8 C s
256 -9.305285 10 C s 257 -7.969691 10 C px
103 7.750426 4 C py 314 6.556613 12 N s
131 6.368983 5 C px 133 6.085306 5 C pz
161 -5.644759 6 C py 200 -5.605297 8 C py
Vector 152 Occ=0.000000D+00 E= 8.508391D-01
MO Center= 1.2D-01, -1.1D+00, 2.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.589509 6 C s 198 -7.875152 8 C s
101 -7.037421 4 C s 252 -6.106808 10 C s
130 5.827377 5 C s 254 -5.220352 10 C py
281 4.556770 11 C s 104 -4.466953 4 C pz
227 4.484092 9 O s 196 4.451878 8 C py
Vector 153 Occ=0.000000D+00 E= 8.793844D-01
MO Center= -2.7D-01, -5.3D-01, 9.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.498523 4 C s 39 -6.437429 2 N s
159 6.285287 6 C s 310 6.270495 12 N s
252 -6.146580 10 C s 314 -5.823663 12 N s
254 4.393138 10 C py 312 4.284432 12 N py
101 -4.214761 4 C s 281 -4.212765 11 C s
Vector 154 Occ=0.000000D+00 E= 8.834798D-01
MO Center= -4.9D-01, 1.1D+00, -5.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.230952 6 C s 43 14.267384 2 N s
101 -10.978749 4 C s 97 10.019960 4 C s
314 8.383268 12 N s 256 -7.498424 10 C s
14 -5.560647 1 O s 281 -5.572380 11 C s
252 4.675028 10 C s 126 -4.634120 5 C s
Vector 155 Occ=0.000000D+00 E= 8.937310D-01
MO Center= 3.9D-01, 1.5D-01, 2.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.357845 11 C s 126 9.658288 5 C s
97 -9.388820 4 C s 159 -8.980775 6 C s
194 7.744324 8 C s 314 -7.750863 12 N s
101 7.534902 4 C s 155 -7.538631 6 C s
160 4.431335 6 C px 128 -4.374782 5 C py
Vector 156 Occ=0.000000D+00 E= 9.054117D-01
MO Center= 2.4D-01, -2.3D-01, 3.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.969527 12 N s 159 5.959430 6 C s
155 -5.539625 6 C s 126 5.231375 5 C s
196 4.632915 8 C py 256 -4.474304 10 C s
39 -4.276952 2 N s 223 3.999379 9 O s
372 -3.844244 14 O s 343 -3.346571 13 O s
Vector 157 Occ=0.000000D+00 E= 9.405066D-01
MO Center= 2.1D-01, 6.9D-01, 4.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.182915 4 C s 39 -7.761120 2 N s
252 -6.788845 10 C s 283 -6.203877 11 C py
310 5.420135 12 N s 281 -5.273931 11 C s
43 -4.564554 2 N s 100 -4.005865 4 C pz
101 -3.391196 4 C s 129 2.725423 5 C pz
Vector 158 Occ=0.000000D+00 E= 9.594091D-01
MO Center= 5.2D-01, -2.2D-01, 6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -19.012854 6 C s 126 17.290307 5 C s
252 -16.937277 10 C s 281 15.582898 11 C s
194 10.030202 8 C s 97 -9.874526 4 C s
128 -7.704162 5 C py 156 7.446055 6 C px
195 -6.074270 8 C px 254 -5.824147 10 C py
Vector 159 Occ=0.000000D+00 E= 9.745291D-01
MO Center= 3.7D-01, 8.5D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.493521 10 C s 155 6.454404 6 C s
126 -5.379025 5 C s 283 4.198298 11 C py
196 -3.800941 8 C py 194 -3.385377 8 C s
72 -3.283731 3 O s 253 -3.004533 10 C px
310 -3.009533 12 N s 14 2.805277 1 O s
Vector 160 Occ=0.000000D+00 E= 9.807598D-01
MO Center= 2.0D-01, -2.3D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -15.728444 11 C s 155 14.350033 6 C s
126 -11.711695 5 C s 252 10.946144 10 C s
39 9.294352 2 N s 254 8.510683 10 C py
159 8.452459 6 C s 194 -7.876085 8 C s
100 6.815061 4 C pz 128 6.809130 5 C py
Vector 161 Occ=0.000000D+00 E= 9.932311D-01
MO Center= 1.1D-01, 6.9D-01, 2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.038623 6 C s 198 4.262972 8 C s
256 -4.086492 10 C s 253 -3.842072 10 C px
97 3.639401 4 C s 310 3.405713 12 N s
155 3.283377 6 C s 195 -3.132889 8 C px
259 -3.101369 10 C pz 343 -3.096542 13 O s
Vector 162 Occ=0.000000D+00 E= 1.034502D+00
MO Center= 2.8D-02, 7.3D-01, -3.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.674400 4 C pz 68 3.207183 3 O s
43 3.021904 2 N s 99 -2.906538 4 C py
281 -2.883469 11 C s 41 -2.785223 2 N py
252 -2.788294 10 C s 10 2.677935 1 O s
314 2.434632 12 N s 42 2.387018 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.045137D+00
MO Center= -3.6D-02, -1.7D+00, 6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.536529 12 N s 343 -5.239236 13 O s
281 4.387708 11 C s 126 4.133410 5 C s
372 -3.035998 14 O s 254 -2.803644 10 C py
312 -2.599558 12 N py 342 2.546589 13 O pz
159 -2.510352 6 C s 198 2.412257 8 C s
Vector 164 Occ=0.000000D+00 E= 1.054543D+00
MO Center= 3.2D-01, 2.3D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.311357 5 C s 252 -4.816142 10 C s
155 -4.741067 6 C s 198 -3.926390 8 C s
227 3.504997 9 O s 195 -3.391041 8 C px
100 -3.322132 4 C pz 156 2.701019 6 C px
256 2.647804 10 C s 223 2.625770 9 O s
Vector 165 Occ=0.000000D+00 E= 1.060170D+00
MO Center= -5.9D-01, 3.6D-01, -7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.472892 6 C s 256 -6.451478 10 C s
281 6.073902 11 C s 257 -5.071929 10 C px
200 -4.723549 8 C py 252 -3.910135 10 C s
198 3.719502 8 C s 101 -3.596344 4 C s
254 -3.519923 10 C py 199 -3.095020 8 C px
Vector 166 Occ=0.000000D+00 E= 1.070702D+00
MO Center= -3.3D-01, 7.1D-01, -5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.789008 10 C s 198 6.134413 8 C s
159 -5.323070 6 C s 194 5.168526 8 C s
101 4.573012 4 C s 253 -4.430577 10 C px
97 -4.223632 4 C s 283 4.145464 11 C py
130 -4.063327 5 C s 281 -3.423563 11 C s
Vector 167 Occ=0.000000D+00 E= 1.076579D+00
MO Center= -3.0D-01, 4.0D-02, -9.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.581409 4 C s 159 -11.695944 6 C s
133 8.877476 5 C pz 131 8.685191 5 C px
103 8.535543 4 C py 161 -8.498236 6 C py
281 -8.533459 11 C s 252 8.014849 10 C s
256 -7.843271 10 C s 314 6.591067 12 N s
Vector 168 Occ=0.000000D+00 E= 1.082937D+00
MO Center= -2.4D-01, 1.2D-01, -2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.799758 2 N s 159 9.054818 6 C s
72 -8.078411 3 O s 101 -7.030712 4 C s
97 5.410050 4 C s 39 5.199584 2 N s
314 4.965611 12 N s 343 -4.803396 13 O s
99 -4.709388 4 C py 310 3.798288 12 N s
Vector 169 Occ=0.000000D+00 E= 1.085209D+00
MO Center= 3.1D-01, 2.0D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.078530 2 N s 101 -6.774405 4 C s
159 6.100052 6 C s 281 -5.780474 11 C s
99 -4.484677 4 C py 72 -4.447657 3 O s
131 -4.214128 5 C px 372 -3.991779 14 O s
103 -3.898467 4 C py 194 3.903903 8 C s
Vector 170 Occ=0.000000D+00 E= 1.093069D+00
MO Center= 1.4D-01, 2.8D-01, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.297124 4 C s 281 -8.234870 11 C s
126 -7.029051 5 C s 159 -5.557216 6 C s
101 5.356171 4 C s 99 -4.397303 4 C py
43 -4.304149 2 N s 155 4.092293 6 C s
128 3.926929 5 C py 131 3.195823 5 C px
Vector 171 Occ=0.000000D+00 E= 1.098892D+00
MO Center= 4.4D-01, -3.3D-01, -5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.203396 10 C s 97 5.831190 4 C s
257 5.462291 10 C px 199 4.974850 8 C px
161 4.812697 6 C py 281 -4.826000 11 C s
259 4.593401 10 C pz 198 -4.368837 8 C s
99 -3.879241 4 C py 133 -3.254754 5 C pz
Vector 172 Occ=0.000000D+00 E= 1.110292D+00
MO Center= 5.9D-01, -4.7D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.445296 8 C s 43 8.711426 2 N s
14 -7.103215 1 O s 200 5.985348 8 C py
252 5.679997 10 C s 101 -5.281432 4 C s
372 5.242778 14 O s 198 4.983775 8 C s
103 -4.711753 4 C py 130 -4.372528 5 C s
Vector 173 Occ=0.000000D+00 E= 1.119024D+00
MO Center= -8.6D-01, 1.3D+00, -1.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.575048 6 C s 101 -8.169533 4 C s
281 4.771280 11 C s 131 -4.644751 5 C px
104 -4.619254 4 C pz 97 -4.216119 4 C s
252 3.994036 10 C s 126 -3.800697 5 C s
314 -3.576508 12 N s 198 -3.490572 8 C s
Vector 174 Occ=0.000000D+00 E= 1.121037D+00
MO Center= 5.2D-03, -1.6D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.820455 4 C s 159 11.540717 6 C s
194 -9.672071 8 C s 198 8.677138 8 C s
101 -7.060663 4 C s 252 6.861973 10 C s
126 -6.276379 5 C s 130 -5.090040 5 C s
256 -4.462402 10 C s 155 -4.041591 6 C s
Vector 175 Occ=0.000000D+00 E= 1.133093D+00
MO Center= -2.5D-01, 2.9D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.432576 12 N s 126 -5.642081 5 C s
155 5.051107 6 C s 43 -4.932841 2 N s
372 -4.858809 14 O s 194 -4.499750 8 C s
343 -4.348316 13 O s 101 4.191475 4 C s
159 -4.067595 6 C s 161 -3.989449 6 C py
Vector 176 Occ=0.000000D+00 E= 1.145290D+00
MO Center= 1.2D-01, 1.1D-02, -5.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.394606 8 C s 14 -9.391168 1 O s
194 7.824059 8 C s 281 7.527490 11 C s
343 -7.527940 13 O s 256 -6.787080 10 C s
101 6.375996 4 C s 97 -6.012849 4 C s
130 -5.890258 5 C s 372 5.107718 14 O s
Vector 177 Occ=0.000000D+00 E= 1.152069D+00
MO Center= 1.9D-01, -7.9D-01, 7.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.706495 5 C s 252 -8.450918 10 C s
72 5.020428 3 O s 194 4.607096 8 C s
101 -4.293803 4 C s 128 -4.000834 5 C py
159 3.775865 6 C s 14 -3.412896 1 O s
254 -2.890972 10 C py 133 -2.852030 5 C pz
Vector 178 Occ=0.000000D+00 E= 1.158232D+00
MO Center= -3.3D-01, -4.4D-01, 5.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -10.282149 8 C s 130 9.371498 5 C s
281 9.336834 11 C s 372 -8.875326 14 O s
343 8.348344 13 O s 14 -7.590602 1 O s
126 -6.064899 5 C s 161 -5.794438 6 C py
315 -5.527228 12 N px 317 -5.361243 12 N pz
Vector 179 Occ=0.000000D+00 E= 1.163687D+00
MO Center= -2.8D-01, 5.3D-01, -3.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.227638 6 C s 126 9.431528 5 C s
198 8.741198 8 C s 43 8.229211 2 N s
130 -6.511533 5 C s 72 -5.832646 3 O s
101 5.755849 4 C s 281 -5.744359 11 C s
97 -5.527075 4 C s 372 -5.346571 14 O s
Vector 180 Occ=0.000000D+00 E= 1.175227D+00
MO Center= -6.1D-02, -1.0D+00, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.012067 4 C s 159 -14.715899 6 C s
314 -12.380705 12 N s 198 12.280684 8 C s
252 -7.548864 10 C s 343 6.574220 13 O s
130 -6.522452 5 C s 43 -6.218082 2 N s
133 5.663673 5 C pz 281 4.913634 11 C s
Vector 181 Occ=0.000000D+00 E= 1.178611D+00
MO Center= -2.1D-01, 1.2D+00, -3.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.438795 2 N s 159 10.969946 6 C s
72 -9.468501 3 O s 101 -8.568940 4 C s
126 -7.515590 5 C s 103 -7.383421 4 C py
130 -7.381618 5 C s 97 7.297352 4 C s
194 -7.302492 8 C s 45 6.312310 2 N py
Vector 182 Occ=0.000000D+00 E= 1.189774D+00
MO Center= 4.5D-01, -8.8D-01, 3.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -7.725448 10 C s 159 7.373987 6 C s
257 -7.314512 10 C px 126 -5.384832 5 C s
198 4.967726 8 C s 201 -4.866166 8 C pz
200 -4.561501 8 C py 14 -4.474362 1 O s
45 -3.711040 2 N py 281 -3.675175 11 C s
Vector 183 Occ=0.000000D+00 E= 1.203592D+00
MO Center= 1.2D+00, -5.9D-01, 7.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.163227 6 C s 256 -13.937550 10 C s
200 -10.032616 8 C py 257 -8.923213 10 C px
201 -5.986089 8 C pz 199 -5.453599 8 C px
101 -5.396733 4 C s 161 -5.191110 6 C py
72 -5.160236 3 O s 155 -5.088342 6 C s
Vector 184 Occ=0.000000D+00 E= 1.207865D+00
MO Center= 6.7D-02, -5.3D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.757269 12 N s 256 -11.647568 10 C s
252 11.345504 10 C s 200 -8.530274 8 C py
194 -7.740337 8 C s 257 -7.393351 10 C px
101 7.163291 4 C s 368 7.059277 14 O s
259 -6.947967 10 C pz 155 6.867778 6 C s
Vector 185 Occ=0.000000D+00 E= 1.210103D+00
MO Center= 4.8D-01, 7.1D-02, 5.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.370846 8 C s 281 9.644136 11 C s
256 7.294869 10 C s 198 -7.110178 8 C s
126 -6.616107 5 C s 99 6.353887 4 C py
223 -5.973168 9 O s 97 -5.654759 4 C s
257 5.616157 10 C px 200 5.200721 8 C py
Vector 186 Occ=0.000000D+00 E= 1.216766D+00
MO Center= 6.1D-02, 6.8D-01, -6.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -10.637878 8 C s 97 10.001520 4 C s
155 8.687498 6 C s 159 -6.593727 6 C s
256 6.472504 10 C s 257 5.535666 10 C px
200 5.289223 8 C py 14 4.704787 1 O s
161 4.666093 6 C py 130 -4.223416 5 C s
Vector 187 Occ=0.000000D+00 E= 1.230483D+00
MO Center= 2.9D-02, 8.2D-01, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.514369 4 C s 198 8.259807 8 C s
159 8.195595 6 C s 281 -6.736886 11 C s
256 -6.274908 10 C s 126 5.854293 5 C s
283 -4.700322 11 C py 130 -4.476363 5 C s
194 -4.318960 8 C s 72 -4.183354 3 O s
Vector 188 Occ=0.000000D+00 E= 1.236377D+00
MO Center= 1.7D-01, -1.3D-01, 3.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.130732 1 O s 198 -6.605405 8 C s
45 6.356808 2 N py 72 -5.852513 3 O s
195 5.082255 8 C px 223 -4.847413 9 O s
256 4.835438 10 C s 314 -4.800399 12 N s
252 4.457180 10 C s 155 4.341550 6 C s
Vector 189 Occ=0.000000D+00 E= 1.247767D+00
MO Center= -1.6D-01, 1.1D-02, 4.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.929512 8 C s 159 -13.096723 6 C s
72 10.833151 3 O s 283 10.404220 11 C py
130 -9.734581 5 C s 314 -9.378694 12 N s
252 9.289379 10 C s 194 -9.024163 8 C s
161 8.977835 6 C py 14 -8.601214 1 O s
Vector 190 Occ=0.000000D+00 E= 1.260494D+00
MO Center= 1.0D-01, 5.4D-01, 3.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.268707 5 C s 155 -16.377588 6 C s
281 14.151649 11 C s 43 -12.872009 2 N s
252 -8.583024 10 C s 128 -5.871289 5 C py
14 5.472674 1 O s 198 5.140315 8 C s
72 4.446844 3 O s 103 4.255015 4 C py
Vector 191 Occ=0.000000D+00 E= 1.272383D+00
MO Center= 1.7D-02, 3.1D-01, 1.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.164474 13 O s 126 -7.241929 5 C s
194 -7.218605 8 C s 155 6.186702 6 C s
198 -6.076139 8 C s 372 -6.066058 14 O s
14 5.427139 1 O s 43 -5.230608 2 N s
252 5.063065 10 C s 317 -4.768902 12 N pz
Vector 192 Occ=0.000000D+00 E= 1.282622D+00
MO Center= -7.7D-01, -8.3D-01, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.559420 14 O s 343 -12.860619 13 O s
317 10.449386 12 N pz 315 9.753730 12 N px
10 -9.594959 1 O s 159 9.039747 6 C s
14 8.352165 1 O s 368 -8.378966 14 O s
259 -8.072525 10 C pz 256 -7.744360 10 C s
Vector 193 Occ=0.000000D+00 E= 1.294160D+00
MO Center= -5.8D-02, 1.4D+00, -3.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 17.075964 10 C s 72 -13.165287 3 O s
68 9.042957 3 O s 45 8.885788 2 N py
14 7.186118 1 O s 103 -7.201095 4 C py
343 7.058727 13 O s 97 6.692352 4 C s
101 -6.201360 4 C s 281 -6.167973 11 C s
Vector 194 Occ=0.000000D+00 E= 1.297271D+00
MO Center= -1.3D-01, -8.0D-01, 1.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.572446 12 N s 43 9.023489 2 N s
343 -8.066824 13 O s 159 7.216428 6 C s
256 -6.704882 10 C s 339 6.170269 13 O s
101 -5.026724 4 C s 310 -5.045118 12 N s
259 -4.942967 10 C pz 252 -4.895892 10 C s
Vector 195 Occ=0.000000D+00 E= 1.312543D+00
MO Center= 1.6D-01, -1.2D-01, 2.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 20.147828 11 C s 97 -16.556988 4 C s
252 -15.592490 10 C s 155 -12.976488 6 C s
72 -10.545536 3 O s 195 -10.302738 8 C px
126 10.222486 5 C s 223 8.813890 9 O s
314 8.739299 12 N s 343 -8.386070 13 O s
Vector 196 Occ=0.000000D+00 E= 1.323792D+00
MO Center= 1.2D-01, 5.1D-01, 3.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.134134 6 C s 155 -9.283933 6 C s
101 -8.359861 4 C s 43 7.923186 2 N s
314 7.904390 12 N s 72 -6.519008 3 O s
97 -6.432025 4 C s 194 6.188898 8 C s
281 -6.035939 11 C s 195 -4.823274 8 C px
Vector 197 Occ=0.000000D+00 E= 1.334190D+00
MO Center= -1.2D-01, -5.3D-01, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.035875 8 C s 126 13.787097 5 C s
97 -12.256558 4 C s 130 -11.972150 5 C s
252 10.921916 10 C s 372 10.370853 14 O s
43 10.042652 2 N s 256 -8.750221 10 C s
159 8.551877 6 C s 343 -8.127511 13 O s
Vector 198 Occ=0.000000D+00 E= 1.339671D+00
MO Center= 3.8D-01, 5.3D-01, 3.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.755711 11 C s 126 -7.494162 5 C s
194 -6.808146 8 C s 372 5.637019 14 O s
198 5.588881 8 C s 223 5.330685 9 O s
196 4.021833 8 C py 130 -3.951109 5 C s
343 -3.954528 13 O s 43 3.928622 2 N s
Vector 199 Occ=0.000000D+00 E= 1.343907D+00
MO Center= 1.7D-01, 4.5D-01, 2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 12.219057 13 O s 256 11.303571 10 C s
72 -10.317152 3 O s 101 -9.705364 4 C s
103 -9.395394 4 C py 257 9.373426 10 C px
259 8.741048 10 C pz 161 8.646222 6 C py
372 -8.454408 14 O s 315 -8.024456 12 N px
Vector 200 Occ=0.000000D+00 E= 1.366629D+00
MO Center= 5.4D-03, 1.6D-01, 1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -20.917676 11 C s 97 19.865470 4 C s
99 -9.197090 4 C py 314 9.096345 12 N s
283 -7.345938 11 C py 343 -6.660307 13 O s
198 5.501094 8 C s 252 5.296068 10 C s
339 5.169240 13 O s 155 -4.853504 6 C s
Vector 201 Occ=0.000000D+00 E= 1.376887D+00
MO Center= 1.5D-01, 4.5D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.478399 6 C s 97 -9.803147 4 C s
101 7.161206 4 C s 159 -7.054584 6 C s
100 -5.889300 4 C pz 127 -5.627661 5 C px
129 -4.537819 5 C pz 314 -4.381033 12 N s
98 -4.254168 4 C px 194 -3.995348 8 C s
Vector 202 Occ=0.000000D+00 E= 1.383835D+00
MO Center= 5.3D-01, -4.1D-01, 3.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.825194 6 C s 97 12.282164 4 C s
126 -10.472778 5 C s 196 -7.057542 8 C py
43 -5.356807 2 N s 72 4.897977 3 O s
128 4.330682 5 C py 157 -4.102312 6 C py
259 -3.565544 10 C pz 158 -3.542087 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.404662D+00
MO Center= 1.1D-01, 5.0D-01, 9.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.563482 4 C s 159 9.878066 6 C s
281 -9.925975 11 C s 314 6.190127 12 N s
253 -6.147134 10 C px 283 6.053881 11 C py
157 -5.704028 6 C py 43 -5.491016 2 N s
256 -5.229772 10 C s 196 -4.974629 8 C py
Vector 204 Occ=0.000000D+00 E= 1.421359D+00
MO Center= 6.3D-01, 2.4D-01, 4.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.245387 6 C s 194 -11.551739 8 C s
196 -8.320565 8 C py 281 8.167099 11 C s
198 6.234342 8 C s 126 -6.194123 5 C s
43 6.152701 2 N s 223 -5.646288 9 O s
157 -5.336650 6 C py 256 -5.332351 10 C s
Vector 205 Occ=0.000000D+00 E= 1.448612D+00
MO Center= 3.2D-01, 9.8D-02, 3.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 24.513175 10 C s 281 -18.781067 11 C s
194 -13.469871 8 C s 97 11.024360 4 C s
126 -8.584110 5 C s 159 6.667215 6 C s
155 6.437486 6 C s 132 4.333994 5 C py
310 -4.289673 12 N s 282 -4.101636 11 C px
Vector 206 Occ=0.000000D+00 E= 1.462980D+00
MO Center= 1.9D-01, 4.5D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.828930 4 C s 155 11.599768 6 C s
159 -7.744938 6 C s 281 -7.764511 11 C s
101 6.424351 4 C s 126 -6.229297 5 C s
314 -5.405391 12 N s 252 4.521371 10 C s
310 4.539024 12 N s 39 -3.892523 2 N s
Vector 207 Occ=0.000000D+00 E= 1.474655D+00
MO Center= -4.4D-01, 5.7D-01, -5.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.730009 6 C s 101 -7.876868 4 C s
97 7.814130 4 C s 39 -5.865964 2 N s
314 -5.500067 12 N s 103 -4.919129 4 C py
343 4.919917 13 O s 281 -4.352720 11 C s
194 -4.232569 8 C s 155 -3.959783 6 C s
Vector 208 Occ=0.000000D+00 E= 1.491050D+00
MO Center= 1.5D-01, 6.1D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -18.031049 11 C s 97 16.915181 4 C s
252 14.708978 10 C s 155 14.152210 6 C s
126 -12.856290 5 C s 194 -11.209200 8 C s
43 -7.333363 2 N s 99 -5.800047 4 C py
195 5.469907 8 C px 223 -5.312087 9 O s
Vector 209 Occ=0.000000D+00 E= 1.498773D+00
MO Center= 2.4D-02, 7.1D-01, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 6.562276 11 C py 99 5.996143 4 C py
97 -5.781919 4 C s 252 4.552171 10 C s
126 -4.521017 5 C s 253 -4.319431 10 C px
161 4.212568 6 C py 132 -3.873873 5 C py
310 -3.795794 12 N s 155 3.280900 6 C s
Vector 210 Occ=0.000000D+00 E= 1.512062D+00
MO Center= -5.5D-01, 4.9D-01, -6.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 14.850242 11 C s 97 -7.367563 4 C s
252 -6.880981 10 C s 99 3.708101 4 C py
198 3.191190 8 C s 43 2.999272 2 N s
130 -2.852780 5 C s 100 2.761045 4 C pz
39 2.710307 2 N s 254 -2.483306 10 C py
Vector 211 Occ=0.000000D+00 E= 1.527312D+00
MO Center= -4.6D-03, 1.6D-02, 8.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.940833 5 C s 155 -8.091202 6 C s
97 -6.680794 4 C s 223 6.249262 9 O s
198 6.005545 8 C s 195 -4.072361 8 C px
130 -4.001465 5 C s 132 3.494508 5 C py
43 3.419961 2 N s 103 -3.175329 4 C py
Vector 212 Occ=0.000000D+00 E= 1.546829D+00
MO Center= -2.8D-01, -8.6D-01, 2.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.468458 4 C s 283 -9.032746 11 C py
159 -8.964473 6 C s 155 7.188165 6 C s
99 -6.358594 4 C py 198 -5.897698 8 C s
39 -5.186405 2 N s 100 -4.922328 4 C pz
253 4.869303 10 C px 194 -4.831917 8 C s
Vector 213 Occ=0.000000D+00 E= 1.579451D+00
MO Center= 4.8D-01, 7.1D-01, 6.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.263551 5 C s 198 6.241827 8 C s
314 -3.804695 12 N s 101 3.361400 4 C s
281 3.140181 11 C s 257 -2.894882 10 C px
132 2.846543 5 C py 390 -2.759971 15 H s
194 2.725307 8 C s 160 2.655628 6 C px
Vector 214 Occ=0.000000D+00 E= 1.598544D+00
MO Center= 5.0D-01, -1.5D-01, 4.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.709551 6 C s 194 -10.817403 8 C s
126 -9.673830 5 C s 196 -4.669279 8 C py
39 4.159821 2 N s 157 -4.010497 6 C py
254 3.995227 10 C py 281 -3.445005 11 C s
160 -2.906216 6 C px 314 2.895535 12 N s
Vector 215 Occ=0.000000D+00 E= 1.621975D+00
MO Center= 1.2D-01, 8.0D-01, 3.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.552117 6 C s 281 -6.174377 11 C s
252 5.861213 10 C s 256 -3.895869 10 C s
101 -3.630269 4 C s 254 3.641758 10 C py
194 -3.497217 8 C s 310 3.447320 12 N s
223 -3.317175 9 O s 257 -3.227308 10 C px
Vector 216 Occ=0.000000D+00 E= 1.669252D+00
MO Center= -5.3D-01, 7.1D-01, -6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.464775 2 N s 198 -3.200517 8 C s
194 3.152209 8 C s 159 2.854011 6 C s
41 -2.548478 2 N py 100 2.391319 4 C pz
130 2.371371 5 C s 254 -2.379535 10 C py
103 -2.283815 4 C py 101 -2.191151 4 C s
Vector 217 Occ=0.000000D+00 E= 1.679214D+00
MO Center= 1.1D+00, -4.1D-01, 7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.573595 6 C s 200 -3.994968 8 C py
256 -3.785441 10 C s 257 -3.322886 10 C px
281 -3.155716 11 C s 253 3.119882 10 C px
314 -2.962451 12 N s 39 2.792767 2 N s
198 -2.782222 8 C s 170 -2.738100 6 C dxy
Vector 218 Occ=0.000000D+00 E= 1.697396D+00
MO Center= 2.9D-01, -6.0D-01, 2.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 12.210627 11 C s 310 -9.924043 12 N s
155 -9.104444 6 C s 126 8.856512 5 C s
39 -8.069507 2 N s 254 -7.424416 10 C py
194 7.290952 8 C s 312 -5.369045 12 N py
100 -3.937552 4 C pz 99 3.853487 4 C py
Vector 219 Occ=0.000000D+00 E= 1.702430D+00
MO Center= 1.3D-01, 3.0D-01, -5.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.448650 2 N pz 281 -3.317532 11 C s
39 3.165147 2 N s 99 -3.124962 4 C py
159 3.061048 6 C s 101 -2.842203 4 C s
155 2.829712 6 C s 103 -2.673798 4 C py
131 -2.354577 5 C px 161 2.212462 6 C py
Vector 220 Occ=0.000000D+00 E= 1.729228D+00
MO Center= -1.4D-01, -8.2D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.196236 11 C py 99 5.928868 4 C py
97 -5.022960 4 C s 281 4.053042 11 C s
196 -3.946118 8 C py 198 -3.561235 8 C s
253 -3.310746 10 C px 310 -3.132011 12 N s
223 -3.063831 9 O s 252 2.784662 10 C s
Vector 221 Occ=0.000000D+00 E= 1.754714D+00
MO Center= 3.0D-01, -3.0D-01, 1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.205093 6 C s 101 -4.027049 4 C s
41 -3.427633 2 N py 310 3.360237 12 N s
100 3.209116 4 C pz 194 -3.147264 8 C s
103 -3.080892 4 C py 126 -2.612686 5 C s
252 2.479797 10 C s 68 2.054317 3 O s
Vector 222 Occ=0.000000D+00 E= 1.791359D+00
MO Center= 1.2D-01, -1.4D+00, 5.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.832225 12 N s 368 -3.829154 14 O s
311 -3.653383 12 N px 313 -3.612734 12 N pz
339 3.188095 13 O s 252 3.100356 10 C s
39 2.905509 2 N s 43 -2.756950 2 N s
281 -2.732371 11 C s 314 -2.616038 12 N s
Vector 223 Occ=0.000000D+00 E= 1.805981D+00
MO Center= -5.4D-01, 9.1D-01, -5.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.097358 2 N pz 10 4.073801 1 O s
99 -3.747589 4 C py 281 -3.519222 11 C s
126 -3.490669 5 C s 43 3.213706 2 N s
155 3.222493 6 C s 41 2.902194 2 N py
68 -2.717992 3 O s 40 2.354882 2 N px
Vector 224 Occ=0.000000D+00 E= 1.821624D+00
MO Center= -5.8D-01, 5.0D-01, -7.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.306840 2 N py 68 -4.036907 3 O s
252 3.829659 10 C s 43 -3.219359 2 N s
42 2.824070 2 N pz 10 2.736091 1 O s
101 2.321067 4 C s 14 2.110444 1 O s
100 -1.997849 4 C pz 159 -1.947785 6 C s
Vector 225 Occ=0.000000D+00 E= 1.838905D+00
MO Center= -2.3D-01, 1.0D+00, -2.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.437802 12 N s 256 -5.736412 10 C s
126 -5.127658 5 C s 310 -4.997911 12 N s
97 -4.205603 4 C s 155 3.848500 6 C s
39 3.556118 2 N s 198 3.163084 8 C s
142 -2.866892 5 C dxz 257 -2.761261 10 C px
Vector 226 Occ=0.000000D+00 E= 1.846025D+00
MO Center= -2.5D-01, -2.8D-01, -1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.118659 2 N s 43 -7.129091 2 N s
310 6.456896 12 N s 159 -6.381525 6 C s
314 -6.339423 12 N s 256 5.709224 10 C s
101 3.955793 4 C s 283 3.811152 11 C py
97 -3.415235 4 C s 198 -3.372719 8 C s
Vector 227 Occ=0.000000D+00 E= 1.876796D+00
MO Center= 1.1D-01, 1.1D-01, 4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.350327 2 N s 310 -5.209942 12 N s
155 -3.802388 6 C s 43 -3.059649 2 N s
159 -2.903828 6 C s 172 -2.819566 6 C dyy
339 2.810027 13 O s 194 -2.775647 8 C s
142 2.609983 5 C dxz 196 2.593830 8 C py
Vector 228 Occ=0.000000D+00 E= 1.883819D+00
MO Center= -5.6D-01, 1.5D-01, -2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.472412 12 N s 99 -6.270221 4 C py
283 -6.210949 11 C py 97 5.760191 4 C s
281 -5.209933 11 C s 314 -4.994269 12 N s
159 -4.586647 6 C s 256 4.208451 10 C s
155 3.855495 6 C s 39 2.625583 2 N s
Vector 229 Occ=0.000000D+00 E= 1.898656D+00
MO Center= 9.9D-02, -4.9D-01, 6.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 5.274558 11 C py 97 -4.645911 4 C s
310 4.307620 12 N s 252 3.727332 10 C s
198 -3.475071 8 C s 99 3.003639 4 C py
130 2.771540 5 C s 39 2.571559 2 N s
115 2.290467 4 C dyz 372 -2.241014 14 O s
Vector 230 Occ=0.000000D+00 E= 1.911191D+00
MO Center= 1.5D-01, 4.8D-02, -2.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.067418 2 N s 310 -5.660852 12 N s
256 -4.939538 10 C s 314 4.766781 12 N s
161 -3.565296 6 C py 257 -3.567301 10 C px
200 -3.158088 8 C py 43 -3.102155 2 N s
223 2.781189 9 O s 101 2.660468 4 C s
Vector 231 Occ=0.000000D+00 E= 1.938979D+00
MO Center= -1.8D-01, 7.6D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.983041 2 N s 97 -5.361717 4 C s
314 -4.868714 12 N s 115 -3.538067 4 C dyz
252 3.498827 10 C s 310 3.369867 12 N s
389 3.272154 15 H s 112 -2.930078 4 C dxy
144 -2.938730 5 C dyz 256 2.871705 10 C s
Vector 232 Occ=0.000000D+00 E= 1.957435D+00
MO Center= -5.7D-02, 9.9D-02, 2.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.776886 4 C s 283 -7.659109 11 C py
99 -5.721240 4 C py 281 -4.172830 11 C s
253 3.932456 10 C px 43 -3.366402 2 N s
155 3.269197 6 C s 143 3.252217 5 C dyy
389 -2.814779 15 H s 126 -2.778643 5 C s
Vector 233 Occ=0.000000D+00 E= 2.076432D+00
MO Center= 5.1D-01, -1.3D+00, 6.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.520382 12 N s 198 -3.684650 8 C s
298 3.343340 11 C dyy 194 -2.797664 8 C s
253 2.690771 10 C px 130 2.515320 5 C s
248 -2.428323 10 C s 266 -2.359596 10 C dxx
211 2.248312 8 C dyy 223 -2.252641 9 O s
Vector 234 Occ=0.000000D+00 E= 2.089035D+00
MO Center= 6.0D-01, 2.7D-02, 2.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.756590 2 N s 122 3.882740 5 C s
298 3.753791 11 C dyy 143 3.529948 5 C dyy
151 -3.353482 6 C s 93 -3.146786 4 C s
169 -3.144187 6 C dxx 176 2.791815 7 H s
389 -2.798685 15 H s 172 -2.481999 6 C dyy
Vector 235 Occ=0.000000D+00 E= 2.100186D+00
MO Center= -6.4D-01, 1.4D+00, -1.0D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.709407 11 C s 252 -6.587001 10 C s
126 6.006664 5 C s 97 -5.181292 4 C s
194 4.556378 8 C s 155 -3.999687 6 C s
310 -3.461846 12 N s 198 3.082464 8 C s
254 -3.038323 10 C py 176 -2.776913 7 H s
Vector 236 Occ=0.000000D+00 E= 2.123389D+00
MO Center= 6.1D-03, -1.5D+00, 3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.769466 10 C s 281 -4.093124 11 C s
254 3.116238 10 C py 194 -3.077459 8 C s
126 -2.445040 5 C s 97 2.228108 4 C s
155 2.210453 6 C s 39 1.979213 2 N s
314 1.919470 12 N s 198 1.868341 8 C s
Vector 237 Occ=0.000000D+00 E= 2.214659D+00
MO Center= -3.7D-01, -1.4D-01, -1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 8.086474 10 C s 198 -7.227347 8 C s
257 5.170819 10 C px 143 4.759749 5 C dyy
389 -4.697335 15 H s 310 4.492924 12 N s
259 4.122748 10 C pz 130 3.587892 5 C s
287 -3.413442 11 C py 176 3.347739 7 H s
Vector 238 Occ=0.000000D+00 E= 2.243702D+00
MO Center= -9.0D-02, 2.2D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 6.384271 7 H s 143 6.139497 5 C dyy
389 -5.433478 15 H s 171 -5.230293 6 C dxz
281 4.770794 11 C s 151 -4.731331 6 C s
122 4.439461 5 C s 169 -4.271736 6 C dxx
310 -4.082691 12 N s 174 -3.380714 6 C dzz
Vector 239 Occ=0.000000D+00 E= 2.288772D+00
MO Center= -4.0D-01, 1.7D-01, -3.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.823769 7 H s 389 -3.560897 15 H s
314 -3.540730 12 N s 155 3.464293 6 C s
143 3.401890 5 C dyy 171 -3.185243 6 C dxz
126 -2.989917 5 C s 169 -2.606843 6 C dxx
151 -2.408512 6 C s 194 -2.308094 8 C s
Vector 240 Occ=0.000000D+00 E= 2.313637D+00
MO Center= -4.5D-01, -1.6D-01, -2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.909066 2 N s 143 -2.390802 5 C dyy
114 2.210357 4 C dyy 122 -2.215661 5 C s
298 -2.188389 11 C dyy 93 2.176982 4 C s
248 2.090407 10 C s 296 2.075742 11 C dxy
151 2.062719 6 C s 389 2.008046 15 H s
Vector 241 Occ=0.000000D+00 E= 2.381449D+00
MO Center= 1.5D-01, -8.2D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -3.734092 12 N s 298 3.683765 11 C dyy
195 -3.336560 8 C px 283 3.255041 11 C py
159 3.195531 6 C s 97 -3.012105 4 C s
99 2.989670 4 C py 266 -2.996035 10 C dxx
281 2.901190 11 C s 93 -2.407614 4 C s
Vector 242 Occ=0.000000D+00 E= 2.426396D+00
MO Center= 2.5D-01, -1.7D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.882153 6 C s 176 6.032394 7 H s
389 -5.384243 15 H s 170 -5.052868 6 C dxy
298 -5.001501 11 C dyy 126 -4.769348 5 C s
171 -4.685026 6 C dxz 209 -4.626539 8 C dxy
39 4.564198 2 N s 143 4.395303 5 C dyy
Vector 243 Occ=0.000000D+00 E= 2.495530D+00
MO Center= -2.7D-01, -1.3D+00, 2.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 5.973717 12 N s 314 -5.752887 12 N s
368 -5.052058 14 O s 339 -4.964860 13 O s
223 -3.683586 9 O s 68 -3.576268 3 O s
39 2.466830 2 N s 194 2.477953 8 C s
252 2.466734 10 C s 312 -2.283073 12 N py
Vector 244 Occ=0.000000D+00 E= 2.509747D+00
MO Center= -5.4D-01, 1.4D+00, -9.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.320934 2 N s 68 -6.607859 3 O s
10 -4.716567 1 O s 310 -4.453365 12 N s
281 3.846953 11 C s 97 -3.820222 4 C s
101 -3.577008 4 C s 70 3.496329 3 O py
159 3.351077 6 C s 43 -3.174252 2 N s
Vector 245 Occ=0.000000D+00 E= 2.519891D+00
MO Center= -3.2D-02, 8.8D-01, -3.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.349436 7 H s 39 2.872964 2 N s
143 2.821618 5 C dyy 389 -2.767473 15 H s
126 2.696863 5 C s 252 -2.671721 10 C s
170 -2.601162 6 C dxy 113 -2.561021 4 C dxz
209 -2.572375 8 C dxy 171 -2.541043 6 C dxz
Vector 246 Occ=0.000000D+00 E= 2.536766D+00
MO Center= 6.8D-01, -9.6D-01, 4.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -5.340750 14 O s 159 5.238008 6 C s
256 -5.218845 10 C s 223 4.816175 9 O s
155 -4.426327 6 C s 209 4.105615 8 C dxy
257 -3.570855 10 C px 200 -3.296282 8 C py
170 3.106744 6 C dxy 389 2.979265 15 H s
Vector 247 Occ=0.000000D+00 E= 2.560010D+00
MO Center= 2.0D-01, -1.2D+00, 3.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.184789 13 O s 223 -6.200403 9 O s
10 5.215908 1 O s 281 -4.882424 11 C s
313 -4.760843 12 N pz 195 4.224192 8 C px
155 4.175996 6 C s 97 4.046291 4 C s
368 -3.975486 14 O s 252 3.793589 10 C s
Vector 248 Occ=0.000000D+00 E= 2.571731D+00
MO Center= -7.2D-01, 9.3D-01, -1.1D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.276744 1 O s 159 6.676445 6 C s
68 -6.013108 3 O s 41 5.774290 2 N py
101 -4.619427 4 C s 42 4.273920 2 N pz
339 -3.815311 13 O s 13 3.541361 1 O pz
99 -3.450894 4 C py 72 -3.297697 3 O s
Vector 249 Occ=0.000000D+00 E= 2.598155D+00
MO Center= 6.9D-01, -1.3D+00, 4.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.461316 9 O s 159 -6.599486 6 C s
256 3.796759 10 C s 368 -3.811667 14 O s
194 -3.531828 8 C s 101 3.405899 4 C s
190 -3.361535 8 C s 200 3.111519 8 C py
252 -3.119841 10 C s 253 2.902830 10 C px
Vector 250 Occ=0.000000D+00 E= 2.681836D+00
MO Center= -1.9D-01, -1.6D+00, 4.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.341630 12 N s 97 3.407701 4 C s
281 -3.194424 11 C s 343 -2.907836 13 O s
43 -2.800003 2 N s 372 -2.772776 14 O s
326 2.434836 12 N dxz 256 -2.318622 10 C s
368 2.267864 14 O s 14 2.089531 1 O s
Vector 251 Occ=0.000000D+00 E= 2.689378D+00
MO Center= -7.5D-01, 1.8D+00, -1.2D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.781875 2 N s 314 3.727483 12 N s
57 3.383052 2 N dyz 14 -3.072307 1 O s
72 -2.610840 3 O s 68 2.002900 3 O s
343 -1.974170 13 O s 256 -1.958467 10 C s
259 -1.859374 10 C pz 54 1.827144 2 N dxy
Vector 252 Occ=0.000000D+00 E= 2.747999D+00
MO Center= 5.9D-01, 3.2D-01, 7.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.908957 8 C s 130 -3.875305 5 C s
252 3.226006 10 C s 283 3.153968 11 C py
97 -2.756898 4 C s 39 2.319405 2 N s
310 -2.314014 12 N s 99 1.956721 4 C py
372 1.873767 14 O s 101 1.762567 4 C s
Vector 253 Occ=0.000000D+00 E= 2.825791D+00
MO Center= 6.9D-01, 6.1D-01, 6.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.066727 2 N s 97 -2.568373 4 C s
223 2.241443 9 O s 159 -2.036422 6 C s
310 -1.897303 12 N s 389 -1.798865 15 H s
314 -1.783175 12 N s 283 1.762416 11 C py
101 1.543575 4 C s 196 1.527678 8 C py
Vector 254 Occ=0.000000D+00 E= 2.862902D+00
MO Center= 7.9D-01, 1.3D+00, 9.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.328260 7 H s 223 -3.924452 9 O s
155 3.724578 6 C s 97 -3.515627 4 C s
389 2.968728 15 H s 195 2.918288 8 C px
283 2.876453 11 C py 99 2.350697 4 C py
156 -2.277147 6 C px 196 -2.277454 8 C py
Vector 255 Occ=0.000000D+00 E= 2.912327D+00
MO Center= 6.7D-01, 4.4D-01, 6.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.272385 5 C s 155 -5.757615 6 C s
128 -3.667843 5 C py 156 2.619266 6 C px
389 2.317066 15 H s 97 -2.178995 4 C s
252 -2.082670 10 C s 198 -1.985597 8 C s
158 1.928314 6 C pz 130 1.896804 5 C s
Vector 256 Occ=0.000000D+00 E= 2.933679D+00
MO Center= -9.3D-02, 1.3D-01, -2.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -4.838002 11 C s 155 4.564883 6 C s
126 -2.954985 5 C s 99 -2.319074 4 C py
389 -2.260217 15 H s 176 2.225893 7 H s
143 2.195591 5 C dyy 161 2.055905 6 C py
151 -1.986287 6 C s 122 1.931771 5 C s
Vector 257 Occ=0.000000D+00 E= 2.948590D+00
MO Center= 5.0D-01, 3.0D-01, 4.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.546461 6 C s 314 2.982769 12 N s
126 -2.854709 5 C s 223 -1.809269 9 O s
156 -1.797129 6 C px 176 1.795122 7 H s
159 -1.685824 6 C s 158 -1.667734 6 C pz
101 1.507494 4 C s 151 -1.429944 6 C s
Vector 258 Occ=0.000000D+00 E= 2.976090D+00
MO Center= 5.9D-01, 3.5D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.092648 6 C s 256 4.640903 10 C s
159 -4.425854 6 C s 126 -3.706850 5 C s
200 2.626507 8 C py 252 2.472359 10 C s
194 -2.421657 8 C s 287 -2.418081 11 C py
389 -2.428218 15 H s 161 2.331058 6 C py
Vector 259 Occ=0.000000D+00 E= 3.049520D+00
MO Center= -4.3D-02, 1.6D-01, 1.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.452445 5 C s 314 1.831977 12 N s
155 -1.720609 6 C s 252 -1.665166 10 C s
343 -1.575048 13 O s 122 -1.427993 5 C s
41 1.329935 2 N py 159 -1.329548 6 C s
68 -1.274017 3 O s 339 1.230959 13 O s
Vector 260 Occ=0.000000D+00 E= 3.080887D+00
MO Center= 4.6D-01, 4.8D-01, 4.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.033013 5 C s 155 -4.542944 6 C s
198 3.423698 8 C s 314 3.195860 12 N s
43 2.999170 2 N s 128 -2.568947 5 C py
97 -2.286792 4 C s 10 2.251490 1 O s
122 -2.025339 5 C s 310 -2.035338 12 N s
Vector 261 Occ=0.000000D+00 E= 3.099012D+00
MO Center= 3.8D-01, 5.4D-01, 3.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.414976 10 C s 159 3.386961 6 C s
155 2.638013 6 C s 39 2.136624 2 N s
281 -2.144545 11 C s 101 -1.977130 4 C s
14 -1.770402 1 O s 10 1.750640 1 O s
368 1.594386 14 O s 99 -1.558550 4 C py
Vector 262 Occ=0.000000D+00 E= 3.132916D+00
MO Center= -1.3D-01, 2.2D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.426772 6 C s 101 3.239796 4 C s
43 -2.908901 2 N s 14 2.862182 1 O s
97 -2.772161 4 C s 372 2.328485 14 O s
155 1.919602 6 C s 267 1.883401 10 C dxy
10 -1.871362 1 O s 277 1.700328 11 C s
Vector 263 Occ=0.000000D+00 E= 3.149578D+00
MO Center= 5.6D-01, -1.5D-01, 3.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.086413 9 O s 198 6.268507 8 C s
155 -6.099763 6 C s 126 4.652094 5 C s
372 4.019498 14 O s 130 -3.806824 5 C s
101 2.854377 4 C s 194 2.827719 8 C s
195 -2.782901 8 C px 159 -2.740308 6 C s
Vector 264 Occ=0.000000D+00 E= 3.163087D+00
MO Center= 5.2D-01, -9.1D-01, 6.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.714333 12 N s 343 -6.216319 13 O s
339 5.810164 13 O s 223 4.804043 9 O s
198 4.031427 8 C s 126 3.467054 5 C s
256 -2.859616 10 C s 281 2.794997 11 C s
155 -2.515746 6 C s 101 2.412334 4 C s
Vector 265 Occ=0.000000D+00 E= 3.179712D+00
MO Center= -7.0D-02, 4.4D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.813024 6 C s 314 -3.654213 12 N s
126 -3.045505 5 C s 194 -2.652434 8 C s
283 -2.601927 11 C py 368 -2.315323 14 O s
372 2.224337 14 O s 72 2.176823 3 O s
128 1.808307 5 C py 99 -1.777259 4 C py
Vector 266 Occ=0.000000D+00 E= 3.209321D+00
MO Center= -2.1D-01, 1.6D-01, -3.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.234066 2 N s 72 -7.531363 3 O s
101 -6.802493 4 C s 103 -5.389800 4 C py
314 -5.326880 12 N s 68 5.161039 3 O s
368 -5.146400 14 O s 372 4.899749 14 O s
10 4.872402 1 O s 223 4.642236 9 O s
Vector 267 Occ=0.000000D+00 E= 3.232628D+00
MO Center= -4.4D-01, 9.2D-01, -9.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.133852 1 O s 10 -8.704928 1 O s
43 -6.830235 2 N s 72 -5.547864 3 O s
45 5.360187 2 N py 198 -4.778879 8 C s
46 4.010320 2 N pz 314 -3.544213 12 N s
343 3.264377 13 O s 285 2.821698 11 C s
Vector 268 Occ=0.000000D+00 E= 3.237888D+00
MO Center= 2.0D-01, 1.3D+00, -4.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.272809 3 O s 101 6.515697 4 C s
159 -6.456649 6 C s 68 -6.084023 3 O s
103 5.067263 4 C py 45 -4.834339 2 N py
43 -4.143123 2 N s 194 4.015004 8 C s
155 -3.825942 6 C s 131 3.480551 5 C px
Vector 269 Occ=0.000000D+00 E= 3.252723D+00
MO Center= -1.4D-01, -7.4D-01, 2.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.026854 14 O s 343 -8.805967 13 O s
368 -7.206154 14 O s 339 5.837336 13 O s
317 5.765883 12 N pz 14 5.081203 1 O s
315 4.997374 12 N px 10 -4.621313 1 O s
159 3.799125 6 C s 198 3.440241 8 C s
Vector 270 Occ=0.000000D+00 E= 3.260933D+00
MO Center= 1.8D-01, -1.6D-01, 1.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.867723 14 O s 72 6.621420 3 O s
343 -6.301991 13 O s 223 -6.011377 9 O s
368 -5.768324 14 O s 14 -5.644247 1 O s
68 -5.486937 3 O s 10 4.934811 1 O s
339 4.892824 13 O s 317 4.003063 12 N pz
Vector 271 Occ=0.000000D+00 E= 3.262441D+00
MO Center= -6.8D-02, -2.9D-01, 2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.349970 12 N s 43 9.045228 2 N s
72 -8.268180 3 O s 343 -7.832578 13 O s
159 7.287389 6 C s 101 -6.504109 4 C s
339 6.196583 13 O s 68 5.597609 3 O s
368 3.962491 14 O s 256 -3.634143 10 C s
Vector 272 Occ=0.000000D+00 E= 3.292279D+00
MO Center= 6.3D-01, 6.2D-01, 5.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.111649 9 O s 252 -5.764800 10 C s
198 4.917193 8 C s 72 3.804133 3 O s
97 3.234646 4 C s 68 -2.919975 3 O s
43 -2.739526 2 N s 101 2.746298 4 C s
195 -2.683684 8 C px 130 -2.496054 5 C s
Vector 273 Occ=0.000000D+00 E= 3.302838D+00
MO Center= -2.8D-03, 1.2D-04, 1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.247992 13 O s 72 -6.036611 3 O s
314 -5.273073 12 N s 198 -4.867065 8 C s
68 4.320518 3 O s 256 4.164635 10 C s
259 4.059780 10 C pz 372 -4.028385 14 O s
315 -3.868884 12 N px 317 -3.876044 12 N pz
Vector 274 Occ=0.000000D+00 E= 3.336510D+00
MO Center= 3.1D-01, 4.1D-01, 3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.805726 9 O s 252 -4.075276 10 C s
159 -3.382575 6 C s 126 3.346031 5 C s
195 -2.953918 8 C px 10 -2.746843 1 O s
43 -2.338982 2 N s 372 -2.139736 14 O s
368 2.115259 14 O s 155 -1.882997 6 C s
Vector 275 Occ=0.000000D+00 E= 3.345232D+00
MO Center= 3.7D-01, 6.9D-01, 4.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.316199 10 C s 194 -3.761449 8 C s
198 2.296091 8 C s 372 2.240979 14 O s
126 -2.147360 5 C s 130 -2.141542 5 C s
314 -2.117486 12 N s 368 -1.918574 14 O s
281 1.808758 11 C s 248 -1.763481 10 C s
Vector 276 Occ=0.000000D+00 E= 3.364405D+00
MO Center= 3.4D-01, 2.6D-01, 3.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.274489 4 C s 43 -2.887207 2 N s
159 2.554684 6 C s 14 2.350989 1 O s
126 -2.312123 5 C s 314 2.190387 12 N s
176 1.875911 7 H s 93 -1.841534 4 C s
45 1.575231 2 N py 194 -1.576182 8 C s
Vector 277 Occ=0.000000D+00 E= 3.382120D+00
MO Center= 4.6D-01, 8.7D-01, 4.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.016934 6 C s 194 -6.237032 8 C s
97 4.199401 4 C s 281 -4.144087 11 C s
128 4.078626 5 C py 126 -3.497182 5 C s
198 3.413209 8 C s 256 -3.028671 10 C s
99 -2.826230 4 C py 157 -2.837368 6 C py
Vector 278 Occ=0.000000D+00 E= 3.407175D+00
MO Center= 5.4D-01, 6.2D-01, 6.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.884588 5 C s 159 -6.164390 6 C s
256 4.946540 10 C s 343 4.491616 13 O s
339 -3.400751 13 O s 259 3.060969 10 C pz
314 -2.974533 12 N s 257 2.907859 10 C px
97 -2.801541 4 C s 200 2.776483 8 C py
Vector 279 Occ=0.000000D+00 E= 3.453021D+00
MO Center= 9.8D-01, 3.8D-01, 8.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.961174 6 C s 126 5.684087 5 C s
194 4.592845 8 C s 97 -3.536530 4 C s
252 -3.383580 10 C s 281 2.410495 11 C s
156 2.360990 6 C px 128 -2.309264 5 C py
158 2.148519 6 C pz 310 2.092842 12 N s
Vector 280 Occ=0.000000D+00 E= 3.468561D+00
MO Center= 8.3D-01, -5.9D-02, 6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.064708 6 C s 97 2.732748 4 C s
339 -2.745133 13 O s 101 -2.369968 4 C s
157 -1.921871 6 C py 343 1.866633 13 O s
212 -1.724053 8 C dyz 131 -1.621642 5 C px
368 1.615209 14 O s 252 -1.604313 10 C s
Vector 281 Occ=0.000000D+00 E= 3.487891D+00
MO Center= 2.9D-01, 1.4D-01, 3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.905012 6 C s 97 2.822992 4 C s
252 -2.353711 10 C s 39 -1.988780 2 N s
68 1.987231 3 O s 126 -1.810935 5 C s
122 1.671516 5 C s 194 -1.633491 8 C s
281 1.538721 11 C s 266 -1.437082 10 C dxx
Vector 282 Occ=0.000000D+00 E= 3.517421D+00
MO Center= 5.0D-01, 8.3D-02, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.912136 11 C s 310 -3.307491 12 N s
159 3.261408 6 C s 101 -3.201739 4 C s
194 -3.114642 8 C s 254 -2.729277 10 C py
339 2.596529 13 O s 209 -2.442266 8 C dxy
223 -2.191971 9 O s 190 1.954724 8 C s
Vector 283 Occ=0.000000D+00 E= 3.525113D+00
MO Center= 6.2D-01, 5.2D-01, 5.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -5.151770 10 C s 159 4.876358 6 C s
101 -3.916706 4 C s 97 2.884121 4 C s
39 -2.825691 2 N s 195 -2.103020 8 C px
170 -1.870691 6 C dxy 314 1.845350 12 N s
194 -1.690375 8 C s 283 -1.697718 11 C py
Vector 284 Occ=0.000000D+00 E= 3.545974D+00
MO Center= 7.0D-02, 9.9D-01, 2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.072373 5 C s 252 -3.660760 10 C s
100 -3.459447 4 C pz 281 3.417459 11 C s
98 -2.993899 4 C px 97 -2.712544 4 C s
389 -2.081736 15 H s 129 -1.996280 5 C pz
282 1.940288 11 C px 283 -1.798378 11 C py
Vector 285 Occ=0.000000D+00 E= 3.559481D+00
MO Center= 7.2D-01, 1.3D-01, 5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.158495 11 C s 97 -4.260098 4 C s
194 3.580319 8 C s 252 -3.241919 10 C s
195 -3.211347 8 C px 253 -3.097101 10 C px
256 -2.788305 10 C s 283 2.452791 11 C py
254 -2.369092 10 C py 198 2.349109 8 C s
Vector 286 Occ=0.000000D+00 E= 3.576155D+00
MO Center= 3.4D-01, 3.0D-01, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.617698 4 C s 126 -6.046650 5 C s
281 -4.535335 11 C s 155 4.413913 6 C s
128 3.549157 5 C py 194 -3.466147 8 C s
159 2.928891 6 C s 156 -2.589864 6 C px
257 -2.394069 10 C px 99 -2.376200 4 C py
Vector 287 Occ=0.000000D+00 E= 3.603073D+00
MO Center= 2.1D-01, 1.1D-01, 1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.055918 11 C s 97 -5.147144 4 C s
194 4.712915 8 C s 252 -3.174916 10 C s
99 3.062263 4 C py 283 2.826240 11 C py
155 -2.614213 6 C s 198 -2.325860 8 C s
159 -2.056175 6 C s 257 1.995691 10 C px
Vector 288 Occ=0.000000D+00 E= 3.633826D+00
MO Center= -4.8D-02, 5.5D-01, -8.2D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.043577 8 C s 252 -3.726332 10 C s
155 -2.902708 6 C s 314 2.721300 12 N s
253 -2.146171 10 C px 343 -1.582062 13 O s
159 1.546216 6 C s 256 -1.476146 10 C s
99 1.415100 4 C py 195 -1.412087 8 C px
Vector 289 Occ=0.000000D+00 E= 3.642674D+00
MO Center= 5.0D-01, 7.9D-01, 6.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.896173 6 C s 161 -2.716930 6 C py
198 -2.461138 8 C s 281 2.328708 11 C s
159 2.269121 6 C s 130 2.109522 5 C s
128 2.038434 5 C py 126 -2.022011 5 C s
158 -1.804569 6 C pz 200 -1.793644 8 C py
Vector 290 Occ=0.000000D+00 E= 3.663277D+00
MO Center= 2.0D-01, 2.0D-02, 2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.867463 4 C s 281 -4.707196 11 C s
198 -3.125798 8 C s 99 -2.855440 4 C py
159 -2.310090 6 C s 196 2.253877 8 C py
130 2.234889 5 C s 157 2.024349 6 C py
194 2.028008 8 C s 283 -1.882583 11 C py
Vector 291 Occ=0.000000D+00 E= 3.678251D+00
MO Center= 1.1D-01, 2.6D-01, 2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.423041 10 C s 194 -5.902091 8 C s
281 -5.717836 11 C s 97 4.566010 4 C s
126 -3.339119 5 C s 155 3.206787 6 C s
254 2.412613 10 C py 172 -2.318850 6 C dyy
122 2.220765 5 C s 389 -2.138783 15 H s
Vector 292 Occ=0.000000D+00 E= 3.695433D+00
MO Center= 2.6D-01, 4.5D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.969726 11 C s 176 -2.713023 7 H s
254 -2.706910 10 C py 253 2.242164 10 C px
314 -2.245018 12 N s 151 2.227355 6 C s
310 -2.180291 12 N s 122 -2.157939 5 C s
389 2.062122 15 H s 169 1.936074 6 C dxx
Vector 293 Occ=0.000000D+00 E= 3.730837D+00
MO Center= 4.2D-01, 3.1D-01, 3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.951658 4 C s 281 -4.629236 11 C s
252 4.137218 10 C s 159 -3.504401 6 C s
283 -3.477070 11 C py 126 -3.336683 5 C s
256 2.875460 10 C s 155 2.820453 6 C s
267 2.651640 10 C dxy 99 -2.580148 4 C py
Vector 294 Occ=0.000000D+00 E= 3.794089D+00
MO Center= -1.1D-01, 4.7D-01, 1.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.989662 15 H s 256 3.890555 10 C s
159 -3.607486 6 C s 143 -3.343659 5 C dyy
161 3.206534 6 C py 200 3.169488 8 C py
257 3.148719 10 C px 283 -2.502960 11 C py
115 -2.481207 4 C dyz 194 -2.232977 8 C s
Vector 295 Occ=0.000000D+00 E= 3.807813D+00
MO Center= 4.6D-01, 4.2D-02, 4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.608124 4 C s 194 -4.366234 8 C s
283 -4.016550 11 C py 99 -3.351395 4 C py
155 3.220579 6 C s 267 2.821048 10 C dxy
156 -2.460423 6 C px 253 2.397522 10 C px
211 2.288308 8 C dyy 281 -2.222876 11 C s
Vector 296 Occ=0.000000D+00 E= 3.819708D+00
MO Center= -7.8D-02, 5.2D-01, 1.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.524615 11 C s 155 3.074727 6 C s
176 3.027807 7 H s 198 2.938795 8 C s
151 -2.880712 6 C s 252 -2.736404 10 C s
126 -2.602699 5 C s 99 2.321744 4 C py
97 -2.267347 4 C s 130 -2.252540 5 C s
Vector 297 Occ=0.000000D+00 E= 3.860063D+00
MO Center= 2.2D-01, 6.6D-01, 2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.184222 6 C s 114 -2.605337 4 C dyy
283 2.593258 11 C py 159 -2.502857 6 C s
101 2.392141 4 C s 209 2.084602 8 C dxy
277 2.082197 11 C s 95 2.067043 4 C py
298 2.067765 11 C dyy 72 1.914644 3 O s
Vector 298 Occ=0.000000D+00 E= 3.913500D+00
MO Center= -8.4D-02, 5.4D-01, -6.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.499958 10 C s 281 -8.164477 11 C s
97 6.841869 4 C s 194 -6.564596 8 C s
126 -5.873170 5 C s 155 5.803163 6 C s
159 4.125415 6 C s 254 3.436408 10 C py
101 -3.188399 4 C s 128 2.764652 5 C py
Vector 299 Occ=0.000000D+00 E= 3.923346D+00
MO Center= 3.0D-01, -3.6D-01, 5.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.525098 10 C s 281 -4.543175 11 C s
126 -4.228003 5 C s 194 -3.716644 8 C s
97 3.650087 4 C s 254 2.498545 10 C py
314 2.184458 12 N s 198 1.982577 8 C s
389 -1.982620 15 H s 143 1.928768 5 C dyy
Vector 300 Occ=0.000000D+00 E= 3.952789D+00
MO Center= 1.0D+00, 1.5D+00, 1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.302616 8 C s 130 -2.727753 5 C s
101 2.193717 4 C s 126 2.085476 5 C s
159 -1.751926 6 C s 100 -1.597957 4 C pz
43 -1.541499 2 N s 257 -1.156167 10 C px
283 -1.138378 11 C py 98 -1.109895 4 C px
Vector 301 Occ=0.000000D+00 E= 3.965929D+00
MO Center= 7.3D-01, 5.0D-01, 7.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 -4.749837 6 C dxy 155 4.709527 6 C s
176 4.724350 7 H s 281 -4.065162 11 C s
171 -3.615499 6 C dxz 254 2.644379 10 C py
126 -2.533380 5 C s 161 -2.384934 6 C py
209 -2.383859 8 C dxy 173 -2.245731 6 C dyz
Vector 302 Occ=0.000000D+00 E= 3.982337D+00
MO Center= 2.3D-01, 7.2D-01, 3.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.818198 5 C s 97 -6.898815 4 C s
155 -6.010490 6 C s 281 5.791128 11 C s
122 -5.113898 5 C s 143 -4.683255 5 C dyy
389 4.569584 15 H s 151 3.552923 6 C s
176 -3.528432 7 H s 252 -3.212946 10 C s
Vector 303 Occ=0.000000D+00 E= 4.005696D+00
MO Center= 9.0D-01, 1.8D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.605225 6 C s 155 3.465409 6 C s
126 -2.912363 5 C s 194 -2.735290 8 C s
281 -2.250670 11 C s 101 -2.098895 4 C s
252 2.000842 10 C s 97 1.815145 4 C s
170 1.712866 6 C dxy 209 1.681729 8 C dxy
Vector 304 Occ=0.000000D+00 E= 4.077150D+00
MO Center= 4.7D-01, 1.7D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.120489 4 C s 298 -4.001543 11 C dyy
97 -3.836370 4 C s 277 -3.467320 11 C s
151 3.108906 6 C s 281 3.098511 11 C s
114 2.811452 4 C dyy 172 2.632249 6 C dyy
198 2.614200 8 C s 176 -2.549464 7 H s
Vector 305 Occ=0.000000D+00 E= 4.128742D+00
MO Center= 8.4D-01, 4.2D-01, 7.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.974819 15 H s 252 -2.707873 10 C s
143 -2.603482 5 C dyy 209 2.440689 8 C dxy
171 2.381668 6 C dxz 170 2.237117 6 C dxy
176 -2.227564 7 H s 159 2.178173 6 C s
97 2.005360 4 C s 223 -1.864765 9 O s
Vector 306 Occ=0.000000D+00 E= 4.154135D+00
MO Center= 6.6D-01, 1.1D+00, 7.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.520664 4 C s 126 -3.466586 5 C s
256 3.234227 10 C s 252 -2.735914 10 C s
194 2.416040 8 C s 200 2.319828 8 C py
257 2.300751 10 C px 161 2.251257 6 C py
281 -2.043126 11 C s 93 -1.870229 4 C s
Vector 307 Occ=0.000000D+00 E= 4.216686D+00
MO Center= 9.9D-01, 1.6D+00, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.731610 6 C s 159 -5.813703 6 C s
126 -4.562104 5 C s 127 -4.581437 5 C px
157 4.531774 6 C py 198 -4.054838 8 C s
156 -3.700036 6 C px 99 -3.584210 4 C py
101 3.571589 4 C s 129 -3.274960 5 C pz
Vector 308 Occ=0.000000D+00 E= 4.253255D+00
MO Center= 1.0D+00, 5.7D-01, 9.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.278368 7 H s 159 3.854091 6 C s
171 -3.337163 6 C dxz 252 2.905950 10 C s
101 -2.860327 4 C s 155 -2.717391 6 C s
389 -2.684470 15 H s 194 2.429308 8 C s
281 -2.422237 11 C s 143 2.327706 5 C dyy
Vector 309 Occ=0.000000D+00 E= 4.308905D+00
MO Center= 1.3D-01, 5.5D-01, 2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 4.063135 11 C dyy 115 -3.391763 4 C dyz
209 3.017049 8 C dxy 170 2.866603 6 C dxy
281 2.869806 11 C s 151 -2.694958 6 C s
172 -2.642789 6 C dyy 277 2.616489 11 C s
198 2.590532 8 C s 266 -2.574703 10 C dxx
Vector 310 Occ=0.000000D+00 E= 4.400643D+00
MO Center= -5.5D-01, -9.8D-01, -8.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.237529 11 C py 99 2.806249 4 C py
198 -2.488294 8 C s 97 -2.137549 4 C s
253 -1.825266 10 C px 281 1.673453 11 C s
101 -1.615492 4 C s 343 1.562283 13 O s
130 1.527782 5 C s 317 -1.480427 12 N pz
Vector 311 Occ=0.000000D+00 E= 4.436974D+00
MO Center= -7.8D-01, 6.9D-01, -8.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.748257 6 C s 101 -6.695073 4 C s
103 -3.421715 4 C py 131 -3.201369 5 C px
72 -2.712716 3 O s 104 -2.642564 4 C pz
45 2.490825 2 N py 133 -2.216761 5 C pz
130 -2.061810 5 C s 160 -1.988533 6 C px
Vector 312 Occ=0.000000D+00 E= 4.523954D+00
MO Center= -2.7D-02, 5.0D-01, 9.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.636200 11 C s 126 3.424740 5 C s
97 2.482759 4 C s 277 1.588280 11 C s
93 -1.276883 4 C s 223 1.218406 9 O s
132 1.153334 5 C py 249 1.154059 10 C px
176 -1.106048 7 H s 122 -1.020204 5 C s
Vector 313 Occ=0.000000D+00 E= 4.609028D+00
MO Center= -2.0D-01, -9.4D-01, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.885288 4 C s 198 2.663042 8 C s
389 -2.594040 15 H s 143 2.215441 5 C dyy
159 -1.967990 6 C s 97 1.955487 4 C s
176 1.954960 7 H s 103 1.816587 4 C py
252 -1.768401 10 C s 133 1.619179 5 C pz
Vector 314 Occ=0.000000D+00 E= 4.691352D+00
MO Center= -6.4D-01, 1.5D+00, -8.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.282461 2 N s 126 -2.020623 5 C s
252 1.873834 10 C s 101 1.810763 4 C s
122 1.662254 5 C s 114 -1.626211 4 C dyy
248 -1.612929 10 C s 93 -1.541848 4 C s
159 -1.391014 6 C s 298 1.374761 11 C dyy
Vector 315 Occ=0.000000D+00 E= 4.749126D+00
MO Center= 1.2D-01, -2.8D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.593261 15 H s 176 -3.132705 7 H s
143 -2.909540 5 C dyy 97 -2.541503 4 C s
171 2.304381 6 C dxz 310 -2.082867 12 N s
93 2.003014 4 C s 159 -1.704391 6 C s
144 -1.677387 5 C dyz 101 1.661199 4 C s
Vector 316 Occ=0.000000D+00 E= 4.804792D+00
MO Center= -4.9D-01, 1.3D+00, -5.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.157091 6 C s 126 2.134794 5 C s
256 -1.566007 10 C s 298 -1.219752 11 C dyy
257 -1.084087 10 C px 48 1.049623 2 N dxy
283 -1.042031 11 C py 54 -0.998081 2 N dxy
99 -0.976331 4 C py 132 0.971365 5 C py
Vector 317 Occ=0.000000D+00 E= 4.828687D+00
MO Center= 8.6D-01, 5.6D-01, 1.0D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.270366 6 C s 194 1.652920 8 C s
389 1.443573 15 H s 177 -1.334682 7 H s
160 1.287242 6 C px 130 1.261971 5 C s
126 1.212071 5 C s 176 -1.202283 7 H s
200 -1.182868 8 C py 201 -1.171288 8 C pz
Vector 318 Occ=0.000000D+00 E= 4.853572D+00
MO Center= -2.4D-01, -5.9D-01, 2.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.619745 10 C s 256 2.376908 10 C s
281 -2.150552 11 C s 200 1.694779 8 C py
257 1.626217 10 C px 159 -1.555415 6 C s
283 1.357690 11 C py 310 -1.362950 12 N s
161 1.221984 6 C py 143 -1.111012 5 C dyy
Vector 319 Occ=0.000000D+00 E= 4.863946D+00
MO Center= -7.5D-01, 1.2D+00, -9.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.884296 10 C s 281 -2.375822 11 C s
126 -2.062757 5 C s 155 1.506049 6 C s
310 -1.495073 12 N s 39 1.228481 2 N s
97 1.182299 4 C s 389 -1.112617 15 H s
128 1.054697 5 C py 122 1.012309 5 C s
Vector 320 Occ=0.000000D+00 E= 4.897875D+00
MO Center= -4.2D-01, -1.6D+00, 1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.043617 11 C s 97 -3.283667 4 C s
252 -2.992019 10 C s 155 -2.534778 6 C s
126 1.731888 5 C s 254 -1.544202 10 C py
223 1.415006 9 O s 198 1.269090 8 C s
196 1.216115 8 C py 253 1.191575 10 C px
Vector 321 Occ=0.000000D+00 E= 4.995127D+00
MO Center= -4.8D-01, 5.7D-01, -4.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.284961 3 O s 310 2.238877 12 N s
45 -1.705653 2 N py 14 -1.627685 1 O s
281 -1.357461 11 C s 95 1.346639 4 C py
298 1.350649 11 C dyy 97 1.110718 4 C s
277 1.115515 11 C s 268 -1.090054 10 C dxz
Vector 322 Occ=0.000000D+00 E= 5.001079D+00
MO Center= -1.9D-01, -1.7D+00, 4.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.013460 13 O s 372 -2.150883 14 O s
317 -1.964070 12 N pz 315 -1.894602 12 N px
310 -1.456141 12 N s 314 -1.446083 12 N s
256 1.412333 10 C s 259 1.340097 10 C pz
97 1.235335 4 C s 328 -1.182425 12 N dyz
Vector 323 Occ=0.000000D+00 E= 5.021891D+00
MO Center= -5.4D-01, 1.4D+00, -9.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.395854 8 C s 343 -1.556410 13 O s
14 -1.519647 1 O s 130 -1.524649 5 C s
97 -1.394367 4 C s 317 1.159585 12 N pz
372 1.098627 14 O s 159 1.005228 6 C s
257 -0.987581 10 C px 315 0.963241 12 N px
Vector 324 Occ=0.000000D+00 E= 5.043068D+00
MO Center= -1.1D+00, 2.1D+00, -1.7D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 1.599741 10 C s 155 1.152864 6 C s
281 -1.155038 11 C s 7 -1.021274 1 O px
161 -1.023924 6 C py 126 -0.968961 5 C s
131 0.943301 5 C px 65 -0.912751 3 O px
44 0.892936 2 N px 104 0.873150 4 C pz
Vector 325 Occ=0.000000D+00 E= 5.045341D+00
MO Center= -4.5D-01, -9.0D-01, -7.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -5.085450 10 C s 198 4.785769 8 C s
257 -4.034148 10 C px 259 -3.524522 10 C pz
372 2.904126 14 O s 159 2.836295 6 C s
315 2.836162 12 N px 72 2.681335 3 O s
45 -2.580752 2 N py 14 -2.487779 1 O s
Vector 326 Occ=0.000000D+00 E= 5.056260D+00
MO Center= -6.4D-01, -5.8D-01, -3.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.318679 6 C s 198 -2.098803 8 C s
200 -2.005797 8 C py 281 -1.679493 11 C s
314 1.674208 12 N s 130 1.441138 5 C s
258 1.253834 10 C py 14 1.220767 1 O s
160 1.214917 6 C px 43 -1.189984 2 N s
Vector 327 Occ=0.000000D+00 E= 5.058271D+00
MO Center= -6.7D-01, -1.9D+00, -3.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.536704 6 C s 256 -2.246745 10 C s
257 -2.003601 10 C px 97 1.646540 4 C s
14 1.551021 1 O s 281 -1.453734 11 C s
200 -1.409055 8 C py 287 1.385914 11 C py
283 -1.377737 11 C py 45 1.339001 2 N py
Vector 328 Occ=0.000000D+00 E= 5.073822D+00
MO Center= -1.6D-01, -6.4D-01, 1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.262320 8 C s 130 -2.200575 5 C s
314 -2.195938 12 N s 43 -2.021976 2 N s
281 -1.919333 11 C s 159 -1.688303 6 C s
101 1.669518 4 C s 97 1.626904 4 C s
194 -1.370509 8 C s 72 1.271970 3 O s
Vector 329 Occ=0.000000D+00 E= 5.088672D+00
MO Center= -4.5D-01, 1.1D+00, -7.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.321325 8 C s 101 3.286972 4 C s
130 -3.288110 5 C s 256 -3.179263 10 C s
257 -2.319713 10 C px 259 -2.119715 10 C pz
43 2.026064 2 N s 57 1.942931 2 N dyz
115 -1.812786 4 C dyz 102 1.731632 4 C px
Vector 330 Occ=0.000000D+00 E= 5.116260D+00
MO Center= 1.3D+00, -8.6D-01, 7.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.591339 6 C s 201 -1.926654 8 C pz
257 -1.723958 10 C px 200 -1.506912 8 C py
256 -1.503947 10 C s 314 -1.439239 12 N s
161 -1.426196 6 C py 198 -1.211185 8 C s
122 -1.167249 5 C s 222 1.169234 9 O pz
Vector 331 Occ=0.000000D+00 E= 5.150722D+00
MO Center= 8.4D-01, 1.3D+00, 9.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.508199 5 C dyy 151 -2.112925 6 C s
169 -1.953412 6 C dxx 171 -1.896455 6 C dxz
122 1.776289 5 C s 314 -1.753718 12 N s
256 1.636005 10 C s 152 1.602971 6 C px
259 1.543842 10 C pz 123 1.461332 5 C px
Vector 332 Occ=0.000000D+00 E= 5.197663D+00
MO Center= -2.8D-01, -1.4D+00, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.233601 12 N s 314 -5.778215 12 N s
281 -3.884550 11 C s 155 3.468305 6 C s
126 -3.230213 5 C s 39 3.016980 2 N s
43 -2.776828 2 N s 194 -2.770742 8 C s
343 2.452595 13 O s 248 -2.293936 10 C s
Vector 333 Occ=0.000000D+00 E= 5.237048D+00
MO Center= -4.9D-01, 1.3D+00, -7.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.397287 2 N s 43 -3.388891 2 N s
281 -3.376455 11 C s 93 -3.271103 4 C s
126 -3.216781 5 C s 114 -2.705987 4 C dyy
252 2.483827 10 C s 100 2.306592 4 C pz
159 2.308977 6 C s 279 2.177551 11 C py
Vector 334 Occ=0.000000D+00 E= 5.356792D+00
MO Center= 5.1D-01, -1.5D+00, 5.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 3.624831 10 C s 200 3.141757 8 C py
159 -2.839398 6 C s 161 2.773842 6 C py
257 2.771007 10 C px 155 2.496418 6 C s
201 1.869928 8 C pz 196 -1.727380 8 C py
126 -1.712452 5 C s 157 -1.688012 6 C py
Vector 335 Occ=0.000000D+00 E= 5.430723D+00
MO Center= -2.6D-01, -1.7D+00, 3.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 2.391714 12 N dxz 198 1.807251 8 C s
312 -1.594376 12 N py 155 -1.513425 6 C s
57 -1.386183 2 N dyz 327 -1.353084 12 N dyy
101 1.279960 4 C s 268 -1.244389 10 C dxz
254 -1.155404 10 C py 194 1.119731 8 C s
Vector 336 Occ=0.000000D+00 E= 5.464737D+00
MO Center= -1.2D-01, 2.6D-01, -3.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.541240 2 N dyz 155 -2.230873 6 C s
126 2.156565 5 C s 267 1.972135 10 C dxy
196 1.957137 8 C py 277 1.625893 11 C s
328 1.621904 12 N dyz 100 -1.533565 4 C pz
270 1.486591 10 C dyz 253 1.396668 10 C px
Vector 337 Occ=0.000000D+00 E= 5.471125D+00
MO Center= -2.1D-01, 2.5D-01, -3.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.745268 11 C py 253 -2.225138 10 C px
57 2.197382 2 N dyz 97 -2.198347 4 C s
99 1.827396 4 C py 281 1.824884 11 C s
114 -1.812439 4 C dyy 161 1.778791 6 C py
267 -1.738049 10 C dxy 279 1.603569 11 C py
Vector 338 Occ=0.000000D+00 E= 5.477435D+00
MO Center= -8.4D-01, 1.3D+00, -1.3D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.651755 4 C dyz 56 -1.871105 2 N dyy
281 -1.844611 11 C s 58 1.780955 2 N dzz
99 -1.353965 4 C py 113 1.271835 4 C dxz
42 1.250458 2 N pz 97 1.183653 4 C s
122 -1.170792 5 C s 8 -1.151665 1 O py
Vector 339 Occ=0.000000D+00 E= 6.340504D+00
MO Center= -5.8D-01, -1.7D+00, 8.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 2.303356 10 C s 310 2.232050 12 N s
198 -2.036184 8 C s 314 -1.889131 12 N s
306 -1.819053 12 N s 326 -1.484420 12 N dxz
329 -1.388441 12 N dzz 324 -1.356420 12 N dxx
257 1.327111 10 C px 259 1.189166 10 C pz
Vector 340 Occ=0.000000D+00 E= 6.348384D+00
MO Center= 8.8D-01, -2.2D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 2.298147 8 C s 176 2.100687 7 H s
209 -2.022344 8 C dxy 171 -1.836096 6 C dxz
208 1.777188 8 C dxx 39 -1.594804 2 N s
191 1.525248 8 C px 220 1.516620 9 O px
169 -1.431792 6 C dxx 122 1.410982 5 C s
Vector 341 Occ=0.000000D+00 E= 6.381275D+00
MO Center= 3.5D-01, 7.6D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.360539 8 C dxy 171 1.615808 6 C dxz
191 -1.610010 8 C px 176 -1.572674 7 H s
115 -1.482024 4 C dyz 66 1.411863 3 O py
56 1.395435 2 N dyy 298 1.373137 11 C dyy
314 1.358814 12 N s 39 -1.310490 2 N s
Vector 342 Occ=0.000000D+00 E= 6.437797D+00
MO Center= -1.1D+00, 2.2D+00, -1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.961022 2 N py 99 -1.636579 4 C py
14 1.623746 1 O s 41 1.514538 2 N py
38 1.504788 2 N pz 9 1.357785 1 O pz
72 -1.346051 3 O s 68 -1.296190 3 O s
10 1.288707 1 O s 66 1.274214 3 O py
Vector 343 Occ=0.000000D+00 E= 6.440238D+00
MO Center= -3.9D-01, -2.7D+00, 6.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 2.038774 12 N pz 343 -1.771368 13 O s
307 1.669600 12 N px 313 1.488006 12 N pz
328 -1.472605 12 N dyz 372 1.442327 14 O s
338 1.390840 13 O pz 368 1.314561 14 O s
325 -1.286443 12 N dxy 339 -1.242305 13 O s
Vector 344 Occ=0.000000D+00 E= 6.727222D+00
MO Center= -1.1D+00, 2.3D+00, -1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.431599 11 C s 19 -1.275490 1 O dxy
78 -0.836176 3 O dxz 159 0.792633 6 C s
126 -0.708248 5 C s 252 -0.676991 10 C s
99 0.659095 4 C py 25 0.619225 1 O dxy
101 -0.567252 4 C s 22 0.548529 1 O dyz
Vector 345 Occ=0.000000D+00 E= 6.740760D+00
MO Center= -3.7D-01, -2.8D+00, 7.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.142477 4 C s 155 1.088729 6 C s
283 -1.067428 11 C py 194 -1.042793 8 C s
256 0.820875 10 C s 351 -0.789198 13 O dyz
347 0.700002 13 O dxx 198 -0.687957 8 C s
252 -0.685612 10 C s 377 -0.685186 14 O dxy
Vector 346 Occ=0.000000D+00 E= 6.755525D+00
MO Center= -9.8D-01, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.979417 3 O dxz 19 0.904757 1 O dxy
39 -0.745811 2 N s 198 0.699179 8 C s
281 0.662197 11 C s 99 0.637009 4 C py
20 -0.622196 1 O dxz 130 -0.623908 5 C s
84 0.508738 3 O dxz 81 0.502704 3 O dzz
Vector 347 Occ=0.000000D+00 E= 6.778851D+00
MO Center= -4.3D-01, -2.6D+00, 4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.930143 4 C s 281 -1.467598 11 C s
283 -1.315589 11 C py 103 1.060708 4 C py
101 0.979217 4 C s 99 -0.872796 4 C py
253 0.821952 10 C px 377 -0.791571 14 O dxy
198 0.659026 8 C s 200 -0.634003 8 C py
Vector 348 Occ=0.000000D+00 E= 6.799652D+00
MO Center= 2.0D+00, -1.3D+00, 9.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.072707 9 O dyz 232 -0.862992 9 O dxy
343 -0.740677 13 O s 236 0.684002 9 O dzz
281 0.649095 11 C s 283 0.646897 11 C py
252 -0.627399 10 C s 99 0.590937 4 C py
241 -0.587983 9 O dyz 97 -0.567298 4 C s
Vector 349 Occ=0.000000D+00 E= 6.819836D+00
MO Center= -9.1D-01, 1.9D+00, -1.4D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.662797 2 N s 101 -1.155685 4 C s
159 1.080018 6 C s 78 -0.948060 3 O dxz
281 -0.950768 11 C s 99 -0.934344 4 C py
314 -0.800574 12 N s 103 -0.777110 4 C py
72 -0.696804 3 O s 132 0.659993 5 C py
Vector 350 Occ=0.000000D+00 E= 6.829022D+00
MO Center= -6.1D-01, -1.6D+00, 1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.028822 12 N s 194 -1.232708 8 C s
159 1.214365 6 C s 256 -1.181697 10 C s
380 1.000408 14 O dyz 281 -0.899924 11 C s
348 -0.866712 13 O dxy 101 -0.852336 4 C s
254 0.817387 10 C py 343 -0.808245 13 O s
Vector 351 Occ=0.000000D+00 E= 6.836519D+00
MO Center= -7.8D-01, -1.4D+00, -1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.226578 12 N pz 343 -0.986772 13 O s
99 -0.978457 4 C py 368 0.973679 14 O s
311 0.944662 12 N px 380 -0.947045 14 O dyz
41 0.926665 2 N py 339 -0.930236 13 O s
126 0.889700 5 C s 281 -0.872081 11 C s
Vector 352 Occ=0.000000D+00 E= 6.839837D+00
MO Center= -7.2D-01, 3.1D-01, -8.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.345090 2 N py 256 1.161030 10 C s
68 -1.134154 3 O s 252 1.039807 10 C s
10 0.979666 1 O s 348 0.888170 13 O dxy
314 -0.883725 12 N s 259 0.816759 10 C pz
42 0.781751 2 N pz 368 -0.781358 14 O s
Vector 353 Occ=0.000000D+00 E= 6.861879D+00
MO Center= 2.2D+00, -1.2D+00, 1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.509015 8 C dxy 314 -1.329899 12 N s
212 1.077287 8 C dyz 233 1.065666 9 O dxz
235 1.070832 9 O dyz 170 1.008921 6 C dxy
266 -1.011267 10 C dxx 298 0.972775 11 C dyy
248 -0.951994 10 C s 126 0.911401 5 C s
Vector 354 Occ=0.000000D+00 E= 6.933486D+00
MO Center= -1.0D+00, 2.5D+00, -1.7D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.484691 11 C s 77 1.317857 3 O dxy
99 1.071716 4 C py 126 -1.012182 5 C s
83 -0.953530 3 O dxy 283 0.854535 11 C py
20 0.802326 1 O dxz 54 -0.630346 2 N dxy
26 -0.604538 1 O dxz 80 -0.604539 3 O dyz
Vector 355 Occ=0.000000D+00 E= 6.947919D+00
MO Center= -3.5D-01, -2.8D+00, 7.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.367925 11 C py 97 1.333004 4 C s
253 0.868287 10 C px 194 -0.841931 8 C s
348 0.831389 13 O dxy 252 -0.772831 10 C s
352 0.711860 13 O dzz 99 -0.653029 4 C py
380 0.647600 14 O dyz 155 0.636449 6 C s
Vector 356 Occ=0.000000D+00 E= 6.968992D+00
MO Center= -9.9D-01, 1.6D+00, -1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.628491 4 C s 126 -1.477373 5 C s
281 -1.398574 11 C s 77 1.024679 3 O dxy
252 0.828978 10 C s 159 0.720304 6 C s
83 -0.704889 3 O dxy 155 0.698469 6 C s
19 -0.667165 1 O dxy 20 -0.649747 1 O dxz
Vector 357 Occ=0.000000D+00 E= 6.988121D+00
MO Center= -7.2D-01, -2.1D+00, 1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.193989 11 C s 252 -2.723347 10 C s
155 -1.586623 6 C s 254 -1.496317 10 C py
126 1.482395 5 C s 97 -1.250769 4 C s
253 1.174692 10 C px 196 1.126705 8 C py
282 0.846414 11 C px 283 -0.822405 11 C py
Vector 358 Occ=0.000000D+00 E= 7.032430D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -1.092983 9 O dyz 233 1.048849 9 O dxz
241 0.810734 9 O dyz 239 -0.769443 9 O dxz
231 -0.741368 9 O dxx 254 -0.707811 10 C py
253 -0.697753 10 C px 281 0.669313 11 C s
159 0.662665 6 C s 212 0.561422 8 C dyz
Vector 359 Occ=0.000000D+00 E= 7.040288D+00
MO Center= -1.0D+00, 2.4D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.236687 3 O dyz 155 -1.061124 6 C s
41 -1.017551 2 N py 22 -0.860547 1 O dyz
86 -0.860755 3 O dyz 10 -0.794217 1 O s
99 0.775788 4 C py 68 0.765014 3 O s
42 -0.729467 2 N pz 97 -0.659412 4 C s
Vector 360 Occ=0.000000D+00 E= 7.046715D+00
MO Center= -4.8D-01, -2.8D+00, 5.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.316807 11 C s 97 -1.089680 4 C s
349 -0.951555 13 O dxz 252 -0.931040 10 C s
313 0.875191 12 N pz 378 0.787289 14 O dxz
339 -0.745865 13 O s 368 0.730096 14 O s
377 -0.697169 14 O dxy 194 0.690325 8 C s
Vector 361 Occ=0.000000D+00 E= 7.178061D+00
MO Center= -5.9D-01, -2.1D+00, 2.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.580349 12 N s 281 1.525027 11 C s
314 -1.492793 12 N s 312 -1.375034 12 N py
256 1.251414 10 C s 254 -1.063158 10 C py
99 0.987554 4 C py 377 -0.988381 14 O dxy
97 -0.972631 4 C s 383 0.959176 14 O dxy
Vector 362 Occ=0.000000D+00 E= 7.182089D+00
MO Center= -9.9D-01, 1.7D+00, -1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.313038 2 N s 97 -2.318554 4 C s
283 1.836625 11 C py 43 1.641635 2 N s
252 1.540637 10 C s 100 1.515610 4 C pz
42 1.295102 2 N pz 41 -1.190886 2 N py
80 -1.063296 3 O dyz 57 1.013412 2 N dyz
Vector 363 Occ=0.000000D+00 E= 7.275727D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.370181 6 C s 155 -2.018286 6 C s
211 -1.744549 8 C dyy 223 1.585262 9 O s
209 1.345914 8 C dxy 151 1.272880 6 C s
256 -1.265073 10 C s 200 -1.189007 8 C py
210 1.157051 8 C dxz 101 -1.143541 4 C s
Vector 364 Occ=0.000000D+00 E= 7.285842D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.974859 9 O s 252 -4.073747 10 C s
155 -3.000472 6 C s 195 -2.968972 8 C px
208 -2.647368 8 C dxx 194 2.364758 8 C s
224 -2.216577 9 O px 126 2.202699 5 C s
196 2.097316 8 C py 225 1.978300 9 O py
Vector 365 Occ=0.000000D+00 E= 7.382376D+00
MO Center= -9.4D-01, 2.2D+00, -1.5D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.526760 3 O s 10 2.833816 1 O s
43 2.464907 2 N s 198 2.298120 8 C s
256 -2.176581 10 C s 70 -1.733595 3 O py
39 -1.625091 2 N s 281 -1.564281 11 C s
101 1.445993 4 C s 35 -1.395405 2 N s
Vector 366 Occ=0.000000D+00 E= 7.385216D+00
MO Center= -5.3D-01, -2.5D+00, 4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.213149 14 O s 339 3.043852 13 O s
314 2.786807 12 N s 155 2.247445 6 C s
126 -1.942715 5 C s 312 1.872970 12 N py
198 -1.561771 8 C s 194 -1.544877 8 C s
310 -1.436094 12 N s 306 -1.359156 12 N s
Vector 367 Occ=0.000000D+00 E= 7.430914D+00
MO Center= -5.8D-01, -2.1D+00, 3.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.919799 13 O s 368 -3.881499 14 O s
313 -2.659856 12 N pz 311 -2.414755 12 N px
68 1.687024 3 O s 10 -1.271597 1 O s
252 1.212932 10 C s 41 -1.206788 2 N py
342 -1.181498 13 O pz 369 -1.156116 14 O px
Vector 368 Occ=0.000000D+00 E= 7.450509D+00
MO Center= -1.0D+00, 1.6D+00, -1.6D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.069582 1 O s 68 -4.051171 3 O s
41 3.436868 2 N py 99 -3.449576 4 C py
281 -3.073636 11 C s 97 2.601343 4 C s
42 2.587655 2 N pz 283 -2.424727 11 C py
13 1.768890 1 O pz 155 1.737650 6 C s
Vector 369 Occ=0.000000D+00 E= 8.567149D+00
MO Center= -3.9D-01, 1.3D-01, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.401522 11 C s 281 3.445479 11 C s
93 3.340838 4 C s 97 3.355820 4 C s
248 2.849686 10 C s 43 -2.432760 2 N s
252 2.420840 10 C s 289 -2.306134 11 C dxx
294 -2.308870 11 C dzz 292 -2.231853 11 C dyy
Vector 370 Occ=0.000000D+00 E= 8.647760D+00
MO Center= 7.5D-01, 1.2D+00, 9.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.841252 5 C s 151 4.441122 6 C s
155 4.057627 6 C s 126 3.519496 5 C s
159 -2.457062 6 C s 101 2.438630 4 C s
137 -2.148569 5 C dyy 139 -2.142548 5 C dzz
168 -2.147443 6 C dzz 134 -2.131214 5 C dxx
Vector 371 Occ=0.000000D+00 E= 8.798629D+00
MO Center= -4.0D-02, 1.5D-01, 1.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.720949 4 C s 252 -5.716445 10 C s
248 -4.268197 10 C s 93 4.118678 4 C s
314 3.155818 12 N s 43 -2.411115 2 N s
260 2.186009 10 C dxx 265 2.187725 10 C dzz
263 2.175897 10 C dyy 105 -2.141048 4 C dxx
Vector 372 Occ=0.000000D+00 E= 8.850348D+00
MO Center= 1.4D+00, -3.2D-01, 8.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.598341 8 C s 190 5.729286 8 C s
198 -3.184019 8 C s 202 -2.951327 8 C dxx
205 -2.931015 8 C dyy 207 -2.920075 8 C dzz
159 -2.672008 6 C s 208 -2.644998 8 C dxx
211 -2.534168 8 C dyy 213 -2.536328 8 C dzz
Vector 373 Occ=0.000000D+00 E= 8.948808D+00
MO Center= 7.8D-01, 8.8D-01, 8.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.172904 6 C s 126 -6.428926 5 C s
159 -4.778098 6 C s 194 -3.627773 8 C s
151 3.546125 6 C s 122 -3.291991 5 C s
256 2.438978 10 C s 281 2.342781 11 C s
101 2.245388 4 C s 169 -2.181117 6 C dxx
Vector 374 Occ=0.000000D+00 E= 9.015644D+00
MO Center= -2.2D-01, 2.3D-01, -7.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.388966 11 C s 97 -8.317942 4 C s
252 -6.940457 10 C s 126 4.363086 5 C s
277 3.465280 11 C s 155 -3.342539 6 C s
43 2.931178 2 N s 93 -2.835904 4 C s
248 -2.775398 10 C s 194 2.748288 8 C s
Vector 375 Occ=0.000000D+00 E= 1.270624D+01
MO Center= -7.5D-01, 9.0D-01, -8.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.073324 2 N s 35 5.855797 2 N s
306 -3.605539 12 N s 310 -3.615220 12 N s
47 -2.769635 2 N dxx 50 -2.748950 2 N dyy
52 -2.759773 2 N dzz 198 2.304945 8 C s
53 -2.255992 2 N dxx 56 -2.253414 2 N dyy
Vector 376 Occ=0.000000D+00 E= 1.271728D+01
MO Center= -5.0D-01, -1.1D+00, -3.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.227581 12 N s 306 5.804984 12 N s
39 4.111413 2 N s 35 3.511779 2 N s
318 -2.755839 12 N dxx 321 -2.766859 12 N dyy
323 -2.757038 12 N dzz 256 2.501551 10 C s
324 -2.293181 12 N dxx 327 -2.289875 12 N dyy
Vector 377 Occ=0.000000D+00 E= 1.779202D+01
MO Center= 1.6D-01, -1.1D+00, 8.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.707379 12 N s 223 -4.401879 9 O s
219 -4.172278 9 O s 364 3.950235 14 O s
43 -3.785359 2 N s 368 3.524474 14 O s
335 3.247151 13 O s 339 3.260003 13 O s
6 -2.851311 1 O s 343 -2.764883 13 O s
Vector 378 Occ=0.000000D+00 E= 1.781273D+01
MO Center= 5.8D-01, -1.8D+00, 6.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.088288 12 N s 223 5.100632 9 O s
219 4.761296 9 O s 364 3.931837 14 O s
335 3.798965 13 O s 368 3.769938 14 O s
339 3.480811 13 O s 43 3.262565 2 N s
372 -3.197614 14 O s 343 -3.023041 13 O s
Vector 379 Occ=0.000000D+00 E= 1.783705D+01
MO Center= -1.0D-01, 1.2D+00, -9.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.119173 2 N s 101 -5.175018 4 C s
6 4.790380 1 O s 10 4.638771 1 O s
159 4.410679 6 C s 223 -4.383021 9 O s
64 4.029089 3 O s 219 -4.030421 9 O s
68 3.877942 3 O s 72 -3.829383 3 O s
Vector 380 Occ=0.000000D+00 E= 1.801324D+01
MO Center= -8.3D-01, 7.1D-01, -8.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.336591 3 O s 14 -5.208790 1 O s
68 -5.191966 3 O s 64 -4.556460 3 O s
10 4.453516 1 O s 343 4.300769 13 O s
6 3.914202 1 O s 159 -3.881941 6 C s
372 -3.869320 14 O s 45 -3.714380 2 N py
Vector 381 Occ=0.000000D+00 E= 1.803532D+01
MO Center= -6.5D-01, -9.8D-01, -1.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.671435 13 O s 372 -5.851666 14 O s
339 -5.237168 13 O s 72 -4.996921 3 O s
368 4.618747 14 O s 335 -4.461738 13 O s
14 4.384990 1 O s 364 3.989868 14 O s
68 3.967025 3 O s 198 -3.870085 8 C s
Vector 382 Occ=0.000000D+00 E= 3.489950D+01
MO Center= 7.1D-01, 6.6D-01, 7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.441682 4 C s 159 -4.461252 6 C s
155 4.301476 6 C s 151 3.667234 6 C s
314 -3.510495 12 N s 126 3.385487 5 C s
194 3.311223 8 C s 122 3.153162 5 C s
147 -2.706718 6 C s 43 -2.627721 2 N s
Vector 383 Occ=0.000000D+00 E= 3.563127D+01
MO Center= 2.7D-01, -3.3D-01, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.002423 8 C s 281 -5.020047 11 C s
277 -4.939977 11 C s 252 -3.418979 10 C s
273 3.169032 11 C s 190 2.943736 8 C s
198 -2.731074 8 C s 186 -2.680312 8 C s
211 -2.251009 8 C dyy 208 -2.076327 8 C dxx
Vector 384 Occ=0.000000D+00 E= 3.573044D+01
MO Center= 5.5D-01, 6.2D-01, 5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.998719 8 C s 126 -5.279993 5 C s
198 -4.700683 8 C s 122 -3.901522 5 C s
281 3.281539 11 C s 190 3.057517 8 C s
118 2.967517 5 C s 130 2.951643 5 C s
252 -2.842605 10 C s 159 -2.797538 6 C s
Vector 385 Occ=0.000000D+00 E= 3.586318D+01
MO Center= 8.5D-01, 4.3D-01, 8.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.977954 6 C s 159 -5.447950 6 C s
126 -5.035773 5 C s 252 -4.680189 10 C s
151 3.684260 6 C s 194 -3.429496 8 C s
147 -3.341854 6 C s 248 -3.162834 10 C s
101 2.792614 4 C s 169 -2.668100 6 C dxx
Vector 386 Occ=0.000000D+00 E= 3.613322D+01
MO Center= -1.9D-01, 5.8D-01, -6.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.434962 4 C s 252 -5.107814 10 C s
93 4.830624 4 C s 89 -3.704952 4 C s
248 -3.217877 10 C s 43 -3.197889 2 N s
111 -2.568339 4 C dxx 116 -2.467046 4 C dzz
114 -2.360289 4 C dyy 244 2.340931 10 C s
Vector 387 Occ=0.000000D+00 E= 3.646441D+01
MO Center= 3.1D-03, 3.1D-01, 1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.264960 11 C s 97 -6.844659 4 C s
252 -6.528967 10 C s 126 4.515701 5 C s
248 -3.408612 10 C s 277 3.383505 11 C s
194 3.321514 8 C s 155 -3.157145 6 C s
122 3.072461 5 C s 93 -2.840040 4 C s
Vector 388 Occ=0.000000D+00 E= 5.107752D+01
MO Center= -6.8D-01, 2.9D-01, -6.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.286363 2 N s 310 -5.213605 12 N s
35 4.244555 2 N s 306 -3.528645 12 N s
31 -3.461288 2 N s 198 2.932150 8 C s
302 2.879448 12 N s 256 -2.641133 10 C s
53 -2.115563 2 N dxx 58 -2.095842 2 N dzz
Vector 389 Occ=0.000000D+00 E= 5.116500D+01
MO Center= -5.8D-01, -5.3D-01, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.503520 12 N s 39 5.675270 2 N s
306 4.186113 12 N s 35 3.453078 2 N s
302 -3.466740 12 N s 31 -2.884652 2 N s
256 2.586379 10 C s 327 -2.208612 12 N dyy
324 -2.129369 12 N dxx 329 -2.078376 12 N dzz
Vector 390 Occ=0.000000D+00 E= 6.750517D+01
MO Center= -3.9D-01, -1.5D+00, -3.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.450625 12 N s 368 4.468196 14 O s
43 -3.884027 2 N s 339 3.545614 13 O s
372 -3.553907 14 O s 364 3.331628 14 O s
343 -3.166325 13 O s 223 -2.981194 9 O s
256 -2.771613 10 C s 360 -2.766914 14 O s
Vector 391 Occ=0.000000D+00 E= 6.753808D+01
MO Center= 1.3D+00, -1.4D+00, 7.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.449167 9 O s 314 5.500648 12 N s
219 4.012872 9 O s 43 3.596217 2 N s
198 3.456266 8 C s 215 -3.440817 9 O s
343 -3.015876 13 O s 339 2.959014 13 O s
368 2.566864 14 O s 155 -2.408736 6 C s
Vector 392 Occ=0.000000D+00 E= 6.771828D+01
MO Center= -3.6D-01, 1.1D+00, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.138358 2 N s 101 -5.651596 4 C s
10 4.932968 1 O s 159 4.748057 6 C s
14 -4.120216 1 O s 223 -3.921904 9 O s
72 -3.895524 3 O s 68 3.749453 3 O s
6 3.450123 1 O s 103 -3.285799 4 C py
Vector 393 Occ=0.000000D+00 E= 6.834895D+01
MO Center= -7.3D-01, 3.9D-01, -6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.933512 3 O s 343 5.361065 13 O s
14 -5.306662 1 O s 68 -5.266659 3 O s
159 -4.740439 6 C s 372 -4.709556 14 O s
339 -4.149968 13 O s 10 4.108393 1 O s
45 -4.001169 2 N py 368 3.592583 14 O s
Vector 394 Occ=0.000000D+00 E= 6.846426D+01
MO Center= -6.3D-01, -5.7D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.265691 13 O s 72 -6.250037 3 O s
372 -6.195943 14 O s 14 5.316518 1 O s
339 -5.284864 13 O s 68 4.590119 3 O s
198 -4.403622 8 C s 368 4.422441 14 O s
317 -4.172864 12 N pz 45 4.120512 2 N py
center of mass
--------------
x = -0.01988388 y = -0.03946356 z = -0.03025177
moments of inertia (a.u.)
------------------
3427.329846490968 284.184398106379 -630.880811665416
284.184398106379 1644.559575574281 825.780663105802
-630.880811665416 825.780663105802 3409.101309577234
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.546089 0.048131 0.048131 0.449828
1 0 1 0 1.224686 0.519011 0.519011 0.186665
1 0 0 1 0.828716 0.410119 0.410119 0.008478
2 2 0 0 -55.859587 -235.233513 -235.233513 414.607440
2 1 1 0 2.708840 69.274447 69.274447 -135.840055
2 1 0 1 -3.048627 -163.133992 -163.133992 323.219357
2 0 2 0 -63.180677 -689.036003 -689.036003 1314.891330
2 0 1 1 8.056460 205.785984 205.785984 -403.515509
2 0 0 2 -56.443482 -240.343519 -240.343519 424.243556
Line search:
step= 1.00 grad=-1.1D-06 hess=-1.4D-07 energy= -714.572683 mode=accept
new step= 1.00 predicted energy= -714.572683
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 9
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.41382400 1.58684167 -2.33510837
2 N 7.0000 -0.90801716 2.11801981 -1.37046221
3 O 8.0000 -0.70270462 3.30543047 -1.22168947
4 C 6.0000 -0.51797638 1.24376939 -0.27521923
5 C 6.0000 0.35783387 1.73765428 0.78416822
6 C 6.0000 1.30635372 0.90953271 1.24542000
7 H 1.0000 2.08766310 1.24921835 1.91198145
8 C 6.0000 1.44440177 -0.50907244 0.79603590
9 O 8.0000 2.37190612 -1.20212747 1.08975926
10 C 6.0000 0.18154003 -1.03876145 0.08964060
11 C 6.0000 -0.56380231 -0.07101547 -0.37087079
12 N 7.0000 -0.34375411 -2.35513477 0.46462095
13 O 8.0000 0.16835303 -2.91125425 1.40725996
14 O 8.0000 -1.25622825 -2.76805163 -0.21758918
15 H 1.0000 0.32265197 2.79001271 1.03728806
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 749.9258491699
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.4498275019 0.1866648880 0.0084783112
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 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 : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37786E-06
Largest S eigenvalue : 5.55438E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.38D-06 1.64D-06 5.55D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Time after variat. SCF: 3944.7
Time prior to 1st pass: 3944.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250246
Stack Space remaining (MW): 62.26 62256748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -714.5726828396 -1.46D+03 6.29D-06 1.18D-06 3977.0
d= 0,ls=0.0,diis 2 -714.5726820271 8.12D-07 4.57D-06 8.05D-06 4008.6
Total DFT energy = -714.572682027098
One electron energy = -2462.128001230030
Coulomb energy = 1086.701364323792
Exchange-Corr. energy = -89.071894290735
Nuclear repulsion energy = 749.925849169875
Numeric. integr. density = 92.000005320304
Total iterative time = 63.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.928403D+01
MO Center= -7.0D-01, 3.3D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552763 3 O s 60 0.464463 3 O s
72 -0.049966 3 O s 68 0.037853 3 O s
43 0.036875 2 N s 101 -0.034825 4 C s
159 0.031097 6 C s
Vector 2 Occ=2.000000D+00 E=-1.928238D+01
MO Center= -1.4D+00, 1.6D+00, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552756 1 O s 2 0.464502 1 O s
14 -0.041644 1 O s 10 0.036445 1 O s
43 0.032279 2 N s
Vector 3 Occ=2.000000D+00 E=-1.927784D+01
MO Center= 1.7D-01, -2.9D+00, 1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552604 13 O s 331 0.464351 13 O s
343 -0.047737 13 O s 339 0.037395 13 O s
314 0.036023 12 N s
Vector 4 Occ=2.000000D+00 E=-1.927780D+01
MO Center= 2.4D+00, -1.2D+00, 1.1D+00, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552590 9 O s 215 0.464416 9 O s
223 0.037665 9 O s
Vector 5 Occ=2.000000D+00 E=-1.927557D+01
MO Center= -1.3D+00, -2.8D+00, -2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552756 14 O s 360 0.464513 14 O s
372 -0.041722 14 O s 368 0.035709 14 O s
314 0.026709 12 N s
Vector 6 Occ=2.000000D+00 E=-1.467091D+01
MO Center= -9.1D-01, 2.1D+00, -1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559289 2 N s 31 0.459266 2 N s
39 0.043277 2 N s
Vector 7 Occ=2.000000D+00 E=-1.466716D+01
MO Center= -3.4D-01, -2.4D+00, 4.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.559292 12 N s 302 0.459266 12 N s
310 0.042821 12 N s
Vector 8 Occ=2.000000D+00 E=-1.039456D+01
MO Center= 1.4D+00, -5.1D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565139 8 C s 186 0.455170 8 C s
194 0.054959 8 C s 190 0.025055 8 C s
Vector 9 Occ=2.000000D+00 E=-1.035903D+01
MO Center= -5.2D-01, 1.2D+00, -2.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564815 4 C s 89 0.454445 4 C s
97 0.063106 4 C s 93 0.031154 4 C s
Vector 10 Occ=2.000000D+00 E=-1.035375D+01
MO Center= 1.8D-01, -1.0D+00, 8.8D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.564247 10 C s 244 0.454097 10 C s
252 0.053809 10 C s 272 0.031336 11 C s
248 0.030890 10 C s 273 0.025309 11 C s
Vector 11 Occ=2.000000D+00 E=-1.034329D+01
MO Center= -5.6D-01, -7.3D-02, -3.7D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.563822 11 C s 273 0.453866 11 C s
281 0.053884 11 C s 277 0.035585 11 C s
243 -0.031607 10 C s 159 -0.029185 6 C s
244 -0.025406 10 C s
Vector 12 Occ=2.000000D+00 E=-1.032205D+01
MO Center= 3.6D-01, 1.7D+00, 7.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564810 5 C s 118 0.454720 5 C s
126 0.046170 5 C s 122 0.030986 5 C s
198 0.026083 8 C s
Vector 13 Occ=2.000000D+00 E=-1.030766D+01
MO Center= 1.3D+00, 9.1D-01, 1.2D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564796 6 C s 147 0.454770 6 C s
155 0.048959 6 C s 159 -0.036946 6 C s
101 0.028974 4 C s 151 0.028388 6 C s
Vector 14 Occ=2.000000D+00 E=-1.317049D+00
MO Center= -9.8D-01, 2.3D+00, -1.6D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.400582 2 N s 6 0.262940 1 O s
64 0.263715 3 O s 10 0.145666 1 O s
68 0.145263 3 O s 31 -0.140812 2 N s
39 0.123437 2 N s 30 -0.093409 2 N s
2 -0.090217 1 O s 60 -0.090452 3 O s
Vector 15 Occ=2.000000D+00 E=-1.312476D+00
MO Center= -4.3D-01, -2.6D+00, 5.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.402141 12 N s 335 0.267929 13 O s
364 0.260122 14 O s 339 0.144148 13 O s
368 0.141813 14 O s 302 -0.140952 12 N s
310 0.122831 12 N s 301 -0.093508 12 N s
331 -0.091672 13 O s 360 -0.089107 14 O s
Vector 16 Occ=2.000000D+00 E=-1.156666D+00
MO Center= 2.0D+00, -1.0D+00, 9.8D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.472514 9 O s 223 0.298776 9 O s
190 0.222207 8 C s 215 -0.160795 9 O s
214 -0.104341 9 O s 186 -0.097471 8 C s
220 -0.089529 9 O px 194 0.088271 8 C s
191 0.077748 8 C px 364 -0.069219 14 O s
Vector 17 Occ=2.000000D+00 E=-1.139553D+00
MO Center= -1.0D+00, 2.3D+00, -1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.354063 1 O s 64 -0.355024 3 O s
68 -0.242107 3 O s 10 0.239628 1 O s
37 -0.172533 2 N py 2 -0.120111 1 O s
60 0.120546 3 O s 33 -0.118742 2 N py
38 -0.111819 2 N pz 66 0.086816 3 O py
Vector 18 Occ=2.000000D+00 E=-1.134324D+00
MO Center= -4.0D-01, -2.6D+00, 5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.351865 13 O s 364 -0.350640 14 O s
339 0.230327 13 O s 368 -0.227375 14 O s
309 0.162752 12 N pz 307 0.141181 12 N px
331 -0.119011 13 O s 360 0.118561 14 O s
305 0.112304 12 N pz 303 0.097450 12 N px
Vector 19 Occ=2.000000D+00 E=-9.835841D-01
MO Center= -3.7D-02, 4.7D-01, 4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.276335 4 C s 277 0.263774 11 C s
248 0.206899 10 C s 122 0.190817 5 C s
151 0.125553 6 C s 89 -0.100005 4 C s
273 -0.096697 11 C s 190 0.090166 8 C s
223 -0.085935 9 O s 219 -0.082395 9 O s
Vector 20 Occ=2.000000D+00 E=-9.001694D-01
MO Center= -1.6D-01, -2.8D-01, 2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.320137 10 C s 93 -0.208751 4 C s
122 -0.153422 5 C s 308 0.133777 12 N py
364 -0.117700 14 O s 244 -0.114924 10 C s
306 0.114149 12 N s 314 -0.114054 12 N s
335 -0.106946 13 O s 198 0.095233 8 C s
Vector 21 Occ=2.000000D+00 E=-8.630571D-01
MO Center= 4.0D-01, 1.1D+00, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.319287 6 C s 122 0.218889 5 C s
93 -0.166618 4 C s 277 -0.135889 11 C s
35 -0.125993 2 N s 190 0.120094 8 C s
147 -0.117229 6 C s 6 0.115226 1 O s
155 0.111264 6 C s 43 0.105642 2 N s
Vector 22 Occ=2.000000D+00 E=-7.883119D-01
MO Center= -3.0D-01, -3.3D-01, -2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.256650 11 C s 306 -0.215572 12 N s
250 0.154220 10 C py 335 0.152116 13 O s
35 -0.150140 2 N s 308 -0.142951 12 N py
364 0.137319 14 O s 95 -0.134031 4 C py
339 0.132912 13 O s 314 0.129753 12 N s
Vector 23 Occ=2.000000D+00 E=-7.436864D-01
MO Center= 3.8D-01, 6.9D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.263509 8 C s 122 -0.228551 5 C s
35 0.193179 2 N s 219 -0.147141 9 O s
151 0.136512 6 C s 6 -0.133882 1 O s
223 -0.126229 9 O s 10 -0.114731 1 O s
64 -0.112851 3 O s 126 -0.113334 5 C s
Vector 24 Occ=2.000000D+00 E=-6.737974D-01
MO Center= 2.1D-01, 4.8D-02, 3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.195233 12 N s 248 -0.177949 10 C s
151 0.176227 6 C s 122 -0.171935 5 C s
364 -0.143806 14 O s 256 0.141708 10 C s
368 -0.136868 14 O s 95 -0.135030 4 C py
277 0.131017 11 C s 335 -0.124226 13 O s
Vector 25 Occ=2.000000D+00 E=-6.602737D-01
MO Center= 3.2D-01, 9.2D-02, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.238746 8 C s 277 -0.166306 11 C s
93 0.162097 4 C s 35 -0.154341 2 N s
249 0.146625 10 C px 279 0.135204 11 C py
223 -0.127794 9 O s 219 -0.124536 9 O s
151 -0.122042 6 C s 6 0.119329 1 O s
Vector 26 Occ=2.000000D+00 E=-6.254894D-01
MO Center= -7.1D-01, 1.2D+00, -9.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.217265 3 O s 64 0.201545 3 O s
6 0.191984 1 O s 10 0.188680 1 O s
35 -0.186261 2 N s 38 0.147080 2 N pz
66 0.136390 3 O py 8 -0.131142 1 O py
339 0.128024 13 O s 335 0.126594 13 O s
Vector 27 Occ=2.000000D+00 E=-6.123056D-01
MO Center= -5.2D-01, -1.3D+00, -3.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.202462 14 O s 364 0.196459 14 O s
339 0.148270 13 O s 306 -0.145115 12 N s
367 -0.142268 14 O pz 335 0.139446 13 O s
307 0.131360 12 N px 308 0.131632 12 N py
336 0.128807 13 O px 256 -0.123058 10 C s
Vector 28 Occ=2.000000D+00 E=-6.046211D-01
MO Center= -7.8D-01, 1.5D+00, -1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.274059 2 N px 32 0.173400 2 N px
40 0.168423 2 N px 7 0.149122 1 O px
65 0.149633 3 O px 198 0.137200 8 C s
38 -0.122475 2 N pz 287 0.115069 11 C py
69 0.108006 3 O px 11 0.107024 1 O px
Vector 29 Occ=2.000000D+00 E=-5.991628D-01
MO Center= -3.2D-01, -1.1D+00, 1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.399890 6 C s 101 -0.271427 4 C s
308 -0.191402 12 N py 252 0.164012 10 C s
256 -0.164759 10 C s 103 -0.145808 4 C py
307 0.136693 12 N px 309 -0.135288 12 N pz
36 -0.129305 2 N px 338 -0.127003 13 O pz
Vector 30 Occ=2.000000D+00 E=-5.838703D-01
MO Center= -2.1D-01, 1.8D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.218113 8 C s 309 -0.167743 12 N pz
68 -0.164258 3 O s 10 0.149857 1 O s
37 0.142242 2 N py 64 -0.139728 3 O s
130 -0.138585 5 C s 66 -0.135801 3 O py
6 0.129484 1 O s 339 0.129007 13 O s
Vector 31 Occ=2.000000D+00 E=-5.670632D-01
MO Center= -5.8D-01, -6.7D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.273721 6 C s 339 0.195934 13 O s
101 -0.188962 4 C s 368 -0.186731 14 O s
335 0.167205 13 O s 10 -0.165803 1 O s
364 -0.157089 14 O s 309 -0.149528 12 N pz
68 0.145239 3 O s 66 0.135018 3 O py
Vector 32 Occ=2.000000D+00 E=-5.534837D-01
MO Center= 3.8D-01, -9.0D-02, 4.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.139170 9 O py 124 0.129851 5 C py
307 0.123474 12 N px 159 -0.119090 6 C s
368 0.116520 14 O s 256 0.113792 10 C s
152 0.108513 6 C px 123 -0.107261 5 C px
10 -0.106724 1 O s 219 -0.106992 9 O s
Vector 33 Occ=2.000000D+00 E=-5.493093D-01
MO Center= 8.7D-01, 1.5D-01, 5.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.180168 9 O px 219 0.176150 9 O s
223 0.174194 9 O s 192 0.137133 8 C py
216 0.126302 9 O px 224 0.123233 9 O px
124 -0.119482 5 C py 101 -0.106525 4 C s
190 -0.101537 8 C s 389 -0.100783 15 H s
Vector 34 Occ=2.000000D+00 E=-5.100368D-01
MO Center= 1.4D+00, -1.5D-01, 9.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.190016 8 C px 223 -0.169199 9 O s
221 0.166494 9 O py 222 -0.153915 9 O pz
124 -0.128028 5 C py 187 0.124946 8 C px
219 -0.120956 9 O s 154 -0.119405 6 C pz
217 0.115271 9 O py 226 -0.114320 9 O pz
Vector 35 Occ=2.000000D+00 E=-4.906186D-01
MO Center= 1.5D+00, -3.8D-01, 7.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.205397 8 C pz 220 -0.190864 9 O px
222 0.174924 9 O pz 226 0.148257 9 O pz
152 -0.139210 6 C px 224 -0.136052 9 O px
189 0.131899 8 C pz 216 -0.130191 9 O px
197 0.123118 8 C pz 218 0.114695 9 O pz
Vector 36 Occ=2.000000D+00 E=-4.772652D-01
MO Center= 9.2D-01, 1.1D+00, 9.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.166706 7 H s 192 -0.143857 8 C py
389 -0.133428 15 H s 175 0.126875 7 H s
124 -0.124042 5 C py 154 0.118959 6 C pz
256 -0.118140 10 C s 93 0.113916 4 C s
220 -0.108997 9 O px 125 -0.106537 5 C pz
Vector 37 Occ=2.000000D+00 E=-4.290239D-01
MO Center= 3.1D-01, 2.6D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.331301 8 C s 130 -0.218003 5 C s
101 0.188416 4 C s 222 0.185675 9 O pz
94 0.166476 4 C px 159 -0.166278 6 C s
226 0.156043 9 O pz 98 0.154135 4 C px
280 -0.139381 11 C pz 102 0.137781 4 C px
Vector 38 Occ=2.000000D+00 E=-3.771222D-01
MO Center= -4.7D-01, 1.3D+00, -6.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.235227 3 O pz 71 0.216302 3 O pz
63 0.160420 3 O pz 9 0.141920 1 O pz
65 0.141964 3 O px 69 0.129335 3 O px
97 -0.121806 4 C s 280 0.118726 11 C pz
336 0.114520 13 O px 13 0.110136 1 O pz
Vector 39 Occ=2.000000D+00 E=-3.736860D-01
MO Center= 1.0D-01, -1.6D+00, 3.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.245694 14 O py 370 0.220622 14 O py
252 -0.215139 10 C s 256 -0.212469 10 C s
159 0.185850 6 C s 221 -0.174821 9 O py
362 0.168682 14 O py 225 -0.153508 9 O py
257 -0.151283 10 C px 281 0.148020 11 C s
Vector 40 Occ=2.000000D+00 E=-3.712388D-01
MO Center= -7.2D-01, 1.7D+00, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.251822 1 O px 11 0.220507 1 O px
65 -0.221527 3 O px 69 -0.197850 3 O px
67 0.180354 3 O pz 3 0.169611 1 O px
71 0.161061 3 O pz 61 -0.148284 3 O px
63 0.121731 3 O pz 283 0.099514 11 C py
Vector 41 Occ=2.000000D+00 E=-3.645378D-01
MO Center= -4.8D-01, -5.7D-01, -1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.163087 14 O pz 336 0.159815 13 O px
281 0.155711 11 C s 371 0.144557 14 O pz
340 0.137368 13 O px 9 -0.127210 1 O pz
159 0.127453 6 C s 337 -0.124997 13 O py
365 -0.125380 14 O px 8 0.120500 1 O py
Vector 42 Occ=2.000000D+00 E=-3.618206D-01
MO Center= -7.2D-01, -5.9D-01, -5.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.309609 8 C s 8 0.206609 1 O py
130 -0.202057 5 C s 337 0.201354 13 O py
12 0.189842 1 O py 341 0.181709 13 O py
365 0.171647 14 O px 9 -0.153578 1 O pz
369 0.145954 14 O px 4 0.140294 1 O py
Vector 43 Occ=2.000000D+00 E=-3.529370D-01
MO Center= -4.7D-01, 2.5D-01, -4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.237715 3 O pz 71 0.218062 3 O pz
8 0.208372 1 O py 336 -0.204339 13 O px
12 0.180469 1 O py 340 -0.177821 13 O px
63 0.161393 3 O pz 4 0.142303 1 O py
337 -0.140102 13 O py 332 -0.138753 13 O px
Vector 44 Occ=2.000000D+00 E=-3.491486D-01
MO Center= 3.7D-01, -1.5D-01, 2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.185457 9 O py 225 0.163895 9 O py
8 0.139027 1 O py 125 0.139333 5 C pz
154 0.130804 6 C pz 366 0.127616 14 O py
12 0.126406 1 O py 217 0.125020 9 O py
278 0.117586 11 C px 370 0.112978 14 O py
Vector 45 Occ=2.000000D+00 E=-3.406700D-01
MO Center= -4.2D-01, -1.5D+00, 9.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.241942 14 O py 370 0.227911 14 O py
367 -0.194320 14 O pz 371 -0.169986 14 O pz
256 -0.163726 10 C s 362 0.163099 14 O py
257 -0.159108 10 C px 341 -0.133700 13 O py
363 -0.132370 14 O pz 337 -0.128503 13 O py
Vector 46 Occ=2.000000D+00 E=-3.111806D-01
MO Center= 4.6D-01, -6.6D-02, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.188759 9 O pz 226 0.167962 9 O pz
94 -0.154905 4 C px 278 -0.149175 11 C px
249 0.134828 10 C px 218 0.127527 9 O pz
98 -0.124071 4 C px 282 -0.119228 11 C px
96 0.116082 4 C pz 100 0.111583 4 C pz
Vector 47 Occ=0.000000D+00 E=-1.927526D-01
MO Center= 7.9D-02, 2.8D-02, 1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.263220 6 C s 314 -0.235329 12 N s
278 -0.196648 11 C px 101 -0.194146 4 C s
281 0.191100 11 C s 282 -0.189289 11 C px
198 -0.160096 8 C s 280 -0.150454 11 C pz
43 -0.139961 2 N s 284 -0.137503 11 C pz
Vector 48 Occ=0.000000D+00 E=-1.175793D-01
MO Center= -6.2D-01, 5.8D-01, -7.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.353244 6 C s 40 -0.266089 2 N px
36 -0.242481 2 N px 257 -0.242099 10 C px
256 -0.238196 10 C s 11 0.197048 1 O px
69 0.197992 3 O px 284 -0.191367 11 C pz
198 0.188358 8 C s 65 0.177458 3 O px
Vector 49 Occ=0.000000D+00 E=-1.125966D-01
MO Center= 1.9D-01, -5.6D-01, 3.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.491173 8 C s 256 -0.391598 10 C s
159 0.362163 6 C s 130 -0.300137 5 C s
257 -0.230033 10 C px 131 -0.203251 5 C px
259 -0.202391 10 C pz 197 -0.196150 8 C pz
252 -0.189843 10 C s 129 0.172498 5 C pz
Vector 50 Occ=0.000000D+00 E=-4.513340D-02
MO Center= 6.6D-02, -5.1D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.278163 5 C px 255 -0.278581 10 C pz
259 -0.268904 10 C pz 43 0.242130 2 N s
133 -0.236218 5 C pz 159 0.229316 6 C s
162 0.223532 6 C pz 127 0.221020 5 C px
104 0.216741 4 C pz 311 -0.215865 12 N px
Vector 51 Occ=0.000000D+00 E=-3.556328D-02
MO Center= 3.9D-01, 6.2D-01, 2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.368002 8 C s 101 1.046770 4 C s
159 -0.957988 6 C s 130 -0.892717 5 C s
102 0.718892 4 C px 259 -0.685674 10 C pz
256 -0.649238 10 C s 314 0.615861 12 N s
257 -0.466768 10 C px 178 0.456938 7 H s
Vector 52 Occ=0.000000D+00 E=-1.051695D-02
MO Center= 1.0D+00, 2.3D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.366370 15 H s 178 1.964835 7 H s
132 -1.759588 5 C py 43 -1.390777 2 N s
160 -1.045606 6 C px 104 -0.974059 4 C pz
103 0.946026 4 C py 162 -0.930410 6 C pz
102 -0.780974 4 C px 130 -0.699430 5 C s
Vector 53 Occ=0.000000D+00 E= 1.511843D-02
MO Center= 6.1D-01, 7.6D-01, 5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.514907 2 N s 101 -2.428427 4 C s
103 -2.422454 4 C py 314 2.184108 12 N s
178 2.108998 7 H s 130 -1.900600 5 C s
104 1.341130 4 C pz 285 -1.270998 11 C s
72 -1.120853 3 O s 257 1.112780 10 C px
Vector 54 Occ=0.000000D+00 E= 1.684030D-02
MO Center= 8.7D-01, 8.4D-01, 6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.261838 6 C s 101 -3.781841 4 C s
391 -2.923287 15 H s 103 -2.796481 4 C py
178 2.800061 7 H s 132 2.744920 5 C py
314 -2.132096 12 N s 160 -2.004883 6 C px
43 1.872436 2 N s 162 -1.877051 6 C pz
Vector 55 Occ=0.000000D+00 E= 2.609729D-02
MO Center= 6.6D-01, 1.2D+00, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -3.594554 15 H s 178 3.479127 7 H s
159 3.148317 6 C s 132 2.715707 5 C py
256 -2.554339 10 C s 257 -2.384687 10 C px
198 2.333200 8 C s 160 -2.243947 6 C px
161 -1.514850 6 C py 43 -1.503223 2 N s
Vector 56 Occ=0.000000D+00 E= 3.845548D-02
MO Center= 3.4D-01, 8.5D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.541341 5 C pz 161 -1.408644 6 C py
199 -1.296449 8 C px 256 -1.259388 10 C s
101 1.213618 4 C s 257 -1.162445 10 C px
198 1.072906 8 C s 14 0.953565 1 O s
72 0.829149 3 O s 372 -0.778888 14 O s
Vector 57 Occ=0.000000D+00 E= 5.403898D-02
MO Center= 2.9D-02, -1.6D-01, 3.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.101183 8 C s 130 -9.081406 5 C s
258 -4.752947 10 C py 256 -3.450954 10 C s
103 -3.416285 4 C py 104 3.311402 4 C pz
287 3.321146 11 C py 43 3.119679 2 N s
161 3.039609 6 C py 102 2.768264 4 C px
Vector 58 Occ=0.000000D+00 E= 5.521158D-02
MO Center= -6.1D-01, 1.6D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.180320 6 C s 178 -2.356878 7 H s
43 -2.279281 2 N s 101 -2.019732 4 C s
14 1.999369 1 O s 391 1.890622 15 H s
199 1.617795 8 C px 161 1.579700 6 C py
131 -1.545437 5 C px 314 -1.523108 12 N s
Vector 59 Occ=0.000000D+00 E= 6.504863D-02
MO Center= 1.5D+00, 3.3D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.603933 4 C s 159 -10.208547 6 C s
198 7.585479 8 C s 133 4.051563 5 C pz
104 3.906847 4 C pz 131 3.885195 5 C px
199 -3.614530 8 C px 102 3.537828 4 C px
314 -3.160691 12 N s 130 -3.136371 5 C s
Vector 60 Occ=0.000000D+00 E= 7.125669D-02
MO Center= 3.7D-01, 4.3D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.356775 8 C s 256 -7.320962 10 C s
130 -6.899717 5 C s 259 -5.002627 10 C pz
257 -4.446973 10 C px 287 3.787620 11 C py
101 3.487353 4 C s 199 -2.801309 8 C px
285 -2.530102 11 C s 102 2.494917 4 C px
Vector 61 Occ=0.000000D+00 E= 7.931957D-02
MO Center= 4.5D-01, 6.5D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.533391 6 C s 43 3.252372 2 N s
256 2.770580 10 C s 161 2.344269 6 C py
201 2.325179 8 C pz 102 2.088947 4 C px
200 2.096914 8 C py 257 2.069486 10 C px
72 -1.856229 3 O s 14 -1.780488 1 O s
Vector 62 Occ=0.000000D+00 E= 9.873468D-02
MO Center= 2.0D-01, 1.1D+00, 5.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.260549 6 C s 132 6.389189 5 C py
391 -5.956942 15 H s 257 -4.583418 10 C px
314 -4.375308 12 N s 287 3.687808 11 C py
201 -3.183199 8 C pz 160 2.995897 6 C px
199 -2.944520 8 C px 286 2.945665 11 C px
Vector 63 Occ=0.000000D+00 E= 1.003071D-01
MO Center= 9.4D-01, 1.0D+00, 6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.303878 6 C s 256 -8.112225 10 C s
200 -6.370162 8 C py 257 -6.034286 10 C px
178 5.189219 7 H s 259 -4.149565 10 C pz
104 -4.128043 4 C pz 43 -3.983603 2 N s
162 -3.799820 6 C pz 287 3.662731 11 C py
Vector 64 Occ=0.000000D+00 E= 1.030218D-01
MO Center= 1.0D+00, 6.7D-01, 7.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.613235 4 C s 178 -3.334136 7 H s
198 3.244953 8 C s 133 2.996049 5 C pz
131 2.781943 5 C px 200 -2.716859 8 C py
391 -2.424409 15 H s 287 2.067607 11 C py
227 -1.931090 9 O s 259 1.684859 10 C pz
Vector 65 Occ=0.000000D+00 E= 1.125088D-01
MO Center= -9.6D-02, -4.2D-01, 8.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.566736 6 C s 101 -8.312658 4 C s
198 -6.970260 8 C s 103 -5.073107 4 C py
43 4.562266 2 N s 102 -3.879717 4 C px
130 3.870625 5 C s 200 -3.586183 8 C py
372 3.239300 14 O s 133 -3.153318 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.193036D-01
MO Center= 5.9D-01, 5.7D-01, 7.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -11.489357 10 C s 198 11.321199 8 C s
259 -8.560138 10 C pz 314 7.577435 12 N s
257 -7.000128 10 C px 133 5.609511 5 C pz
162 -5.241097 6 C pz 200 -5.198721 8 C py
199 -5.163888 8 C px 287 5.183896 11 C py
Vector 67 Occ=0.000000D+00 E= 1.221841D-01
MO Center= 3.5D-01, 4.1D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.094547 10 C px 256 3.890589 10 C s
178 -3.802071 7 H s 132 -3.501307 5 C py
259 3.432480 10 C pz 161 3.020420 6 C py
200 3.011061 8 C py 314 -2.950826 12 N s
288 -2.761105 11 C pz 343 2.640638 13 O s
Vector 68 Occ=0.000000D+00 E= 1.248173D-01
MO Center= 3.2D-02, 4.0D-01, 2.9D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.368708 4 C s 198 8.724401 8 C s
256 -7.833018 10 C s 259 -7.090585 10 C pz
102 5.170449 4 C px 103 5.173067 4 C py
131 5.006258 5 C px 200 -4.483387 8 C py
130 -4.096237 5 C s 159 -4.029153 6 C s
Vector 69 Occ=0.000000D+00 E= 1.301141D-01
MO Center= 3.7D-01, 3.8D-01, 6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -18.179504 8 C s 159 16.916446 6 C s
101 -14.671993 4 C s 130 13.008777 5 C s
103 -8.727539 4 C py 43 8.551046 2 N s
314 -7.111745 12 N s 258 -5.182289 10 C py
133 -4.613579 5 C pz 131 -4.322666 5 C px
Vector 70 Occ=0.000000D+00 E= 1.333141D-01
MO Center= 8.5D-01, 1.7D+00, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.954360 6 C s 132 11.907624 5 C py
101 -10.389486 4 C s 391 -9.248877 15 H s
160 -8.788742 6 C px 178 8.147138 7 H s
102 -5.757071 4 C px 256 -5.427607 10 C s
103 -5.203298 4 C py 257 -5.133460 10 C px
Vector 71 Occ=0.000000D+00 E= 1.347599D-01
MO Center= 2.3D-01, 3.8D-02, 3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 5.987256 6 C py 198 4.799906 8 C s
130 -4.692133 5 C s 43 4.396025 2 N s
160 -3.559531 6 C px 201 3.441569 8 C pz
199 3.422669 8 C px 286 3.269479 11 C px
101 -3.078173 4 C s 72 -2.989705 3 O s
Vector 72 Occ=0.000000D+00 E= 1.455293D-01
MO Center= 1.5D-01, 2.5D-01, 6.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.702000 6 C s 256 -15.367690 10 C s
101 -14.597955 4 C s 198 8.083242 8 C s
314 6.997299 12 N s 257 -6.838815 10 C px
200 -6.612386 8 C py 130 -5.935630 5 C s
131 -5.476794 5 C px 285 -4.971261 11 C s
Vector 73 Occ=0.000000D+00 E= 1.545046D-01
MO Center= 2.3D-01, 6.5D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.248024 6 C s 256 -16.959955 10 C s
198 15.293695 8 C s 200 -10.975134 8 C py
257 -9.230915 10 C px 199 -8.836664 8 C px
130 -7.225271 5 C s 201 -6.774888 8 C pz
131 -5.581200 5 C px 101 -5.080079 4 C s
Vector 74 Occ=0.000000D+00 E= 1.603007D-01
MO Center= 2.6D-01, 4.5D-01, -2.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.295114 6 C s 200 -9.800770 8 C py
256 -9.044208 10 C s 257 -8.776952 10 C px
201 -7.543224 8 C pz 72 6.054684 3 O s
45 -5.355735 2 N py 161 -5.182784 6 C py
104 4.975985 4 C pz 130 4.171344 5 C s
Vector 75 Occ=0.000000D+00 E= 1.646437D-01
MO Center= 2.3D-02, -3.7D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.538921 10 C s 159 -10.105935 6 C s
198 -8.970153 8 C s 199 8.626162 8 C px
200 8.388162 8 C py 43 -6.986452 2 N s
314 -6.799189 12 N s 285 6.196735 11 C s
372 5.612868 14 O s 161 5.422574 6 C py
Vector 76 Occ=0.000000D+00 E= 1.698108D-01
MO Center= -2.1D-01, 5.6D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.560650 4 C s 43 19.211015 2 N s
103 -17.230718 4 C py 257 17.203435 10 C px
198 -15.132967 8 C s 256 13.308438 10 C s
259 11.093152 10 C pz 133 -10.966564 5 C pz
131 -10.414756 5 C px 200 9.370763 8 C py
Vector 77 Occ=0.000000D+00 E= 1.760485D-01
MO Center= -1.6D-01, -1.5D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.865067 6 C s 101 -17.841026 4 C s
104 -12.678566 4 C pz 314 -12.686398 12 N s
131 -12.431533 5 C px 43 -9.715933 2 N s
133 -8.966158 5 C pz 160 -7.910794 6 C px
161 7.347269 6 C py 258 -6.249268 10 C py
Vector 78 Occ=0.000000D+00 E= 1.833101D-01
MO Center= -3.6D-01, -7.8D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 49.894820 8 C s 130 -34.461154 5 C s
256 -18.001931 10 C s 257 -12.983822 10 C px
104 12.714847 4 C pz 43 11.813520 2 N s
259 -11.240146 10 C pz 101 10.247833 4 C s
287 8.636686 11 C py 285 -8.351897 11 C s
Vector 79 Occ=0.000000D+00 E= 1.868127D-01
MO Center= 1.3D-01, -3.9D-02, -2.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 31.344615 8 C s 130 -23.387486 5 C s
314 -15.565341 12 N s 101 13.699851 4 C s
258 -13.242605 10 C py 159 -12.385137 6 C s
287 9.746646 11 C py 257 -7.908917 10 C px
104 6.641172 4 C pz 343 6.514803 13 O s
Vector 80 Occ=0.000000D+00 E= 1.924120D-01
MO Center= 3.6D-01, 2.9D-01, 4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 63.812128 6 C s 101 -48.736156 4 C s
131 -24.654418 5 C px 103 -20.409098 4 C py
104 -19.610323 4 C pz 133 -16.430395 5 C pz
161 15.441445 6 C py 160 -14.885858 6 C px
256 -14.506964 10 C s 130 -14.113985 5 C s
Vector 81 Occ=0.000000D+00 E= 1.992895D-01
MO Center= 1.8D-02, 3.4D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.703007 8 C s 130 -19.469470 5 C s
161 17.760202 6 C py 101 -13.656071 4 C s
133 -13.025270 5 C pz 131 -12.560738 5 C px
159 11.826475 6 C s 160 -9.923536 6 C px
200 9.265044 8 C py 103 -6.813581 4 C py
Vector 82 Occ=0.000000D+00 E= 2.004908D-01
MO Center= 1.3D-01, 5.7D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 38.996177 6 C s 198 30.192671 8 C s
130 -19.202595 5 C s 101 -17.777893 4 C s
256 -16.225898 10 C s 257 -13.868251 10 C px
131 -13.649793 5 C px 161 10.430850 6 C py
133 -9.856926 5 C pz 259 -8.916455 10 C pz
Vector 83 Occ=0.000000D+00 E= 2.058153D-01
MO Center= 9.3D-01, 1.3D-03, 4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 39.777446 6 C py 130 -30.309226 5 C s
198 30.337504 8 C s 200 28.025429 8 C py
256 27.436294 10 C s 257 22.320850 10 C px
131 -19.424823 5 C px 159 -17.569756 6 C s
133 -17.460743 5 C pz 160 -17.493351 6 C px
Vector 84 Occ=0.000000D+00 E= 2.100327D-01
MO Center= -7.1D-01, 3.2D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.381579 8 C s 130 -18.479834 5 C s
161 15.475169 6 C py 131 -11.242158 5 C px
43 10.609498 2 N s 200 8.399091 8 C py
101 -7.567888 4 C s 201 6.894531 8 C pz
259 -5.973337 10 C pz 160 -5.903197 6 C px
Vector 85 Occ=0.000000D+00 E= 2.208957D-01
MO Center= 3.5D-02, -9.2D-01, 9.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 21.700451 10 C s 257 16.431280 10 C px
259 13.827595 10 C pz 314 -12.066064 12 N s
161 11.708397 6 C py 200 10.996736 8 C py
103 -8.561556 4 C py 343 8.218057 13 O s
315 -7.732244 12 N px 159 -7.578935 6 C s
Vector 86 Occ=0.000000D+00 E= 2.337366D-01
MO Center= -2.3D-01, -1.5D-03, 4.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.124746 6 C s 101 -21.975669 4 C s
256 -13.628284 10 C s 198 -13.365732 8 C s
130 11.277515 5 C s 200 -9.631931 8 C py
257 -9.656416 10 C px 161 -9.278456 6 C py
102 -9.192000 4 C px 104 -8.238549 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.445518D-01
MO Center= -6.8D-01, 5.8D-01, -5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 17.414604 6 C py 256 17.313601 10 C s
131 -14.346020 5 C px 101 -14.204933 4 C s
133 -14.149701 5 C pz 287 -12.505638 11 C py
257 12.210388 10 C px 200 11.852892 8 C py
314 -10.010697 12 N s 199 7.621694 8 C px
Vector 88 Occ=0.000000D+00 E= 2.463359D-01
MO Center= 2.6D-02, 9.9D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -36.390417 6 C s 101 33.468258 4 C s
43 -16.293531 2 N s 131 13.757714 5 C px
133 12.875035 5 C pz 103 11.572808 4 C py
161 -9.131399 6 C py 102 8.124590 4 C px
160 7.769668 6 C px 287 6.234988 11 C py
Vector 89 Occ=0.000000D+00 E= 2.513417D-01
MO Center= -2.1D-01, -1.9D-01, -7.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.058030 6 C s 256 -27.637361 10 C s
198 17.410450 8 C s 257 -16.773472 10 C px
101 -16.226261 4 C s 200 -12.348722 8 C py
287 10.419260 11 C py 132 9.325668 5 C py
130 -9.031087 5 C s 259 -8.677932 10 C pz
Vector 90 Occ=0.000000D+00 E= 2.589607D-01
MO Center= -2.5D-01, 1.2D+00, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.266597 12 N s 132 -10.167132 5 C py
256 -9.815907 10 C s 159 8.864269 6 C s
391 7.967173 15 H s 101 -7.871784 4 C s
43 6.568659 2 N s 198 -6.275073 8 C s
285 -5.976735 11 C s 259 -5.775852 10 C pz
Vector 91 Occ=0.000000D+00 E= 2.674195D-01
MO Center= 1.6D+00, -8.1D-01, 6.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.427889 8 C s 159 15.787650 6 C s
130 -14.987326 5 C s 101 -11.718982 4 C s
161 10.455623 6 C py 131 -10.168572 5 C px
133 -6.845067 5 C pz 259 -6.394546 10 C pz
317 6.320175 12 N pz 160 -5.964188 6 C px
Vector 92 Occ=0.000000D+00 E= 2.760342D-01
MO Center= -3.5D-01, 4.3D-01, -4.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -18.001126 10 C px 101 17.362449 4 C s
256 -17.275284 10 C s 161 -15.961131 6 C py
200 -15.126890 8 C py 133 14.811202 5 C pz
103 12.973048 4 C py 131 12.525526 5 C px
259 -11.105671 10 C pz 199 -9.065360 8 C px
Vector 93 Occ=0.000000D+00 E= 2.831265D-01
MO Center= 4.1D-02, 5.2D-01, -2.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 16.036664 10 C s 161 14.907791 6 C py
259 14.201686 10 C pz 314 -13.776092 12 N s
131 -12.147319 5 C px 103 -11.698140 4 C py
133 -9.978257 5 C pz 200 9.353799 8 C py
258 -8.561654 10 C py 257 7.696586 10 C px
Vector 94 Occ=0.000000D+00 E= 2.899673D-01
MO Center= 6.5D-01, -4.6D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 13.676670 8 C py 160 -12.006790 6 C px
103 -9.114002 4 C py 130 -7.950905 5 C s
101 -7.338211 4 C s 258 -7.184696 10 C py
43 6.509259 2 N s 257 6.369184 10 C px
132 6.124368 5 C py 256 6.137782 10 C s
Vector 95 Occ=0.000000D+00 E= 2.935565D-01
MO Center= -1.4D-01, 2.9D-01, 5.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 24.056380 6 C py 130 -16.266125 5 C s
133 -14.933580 5 C pz 256 14.629440 10 C s
200 14.489779 8 C py 198 13.408041 8 C s
131 -12.595667 5 C px 160 -11.107093 6 C px
257 10.778525 10 C px 101 -9.586854 4 C s
Vector 96 Occ=0.000000D+00 E= 2.967285D-01
MO Center= 4.2D-01, -2.5D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.352089 4 C pz 159 -9.082436 6 C s
101 7.289319 4 C s 160 5.761346 6 C px
131 5.187605 5 C px 43 5.062978 2 N s
162 4.832701 6 C pz 314 4.586760 12 N s
46 -4.546293 2 N pz 257 4.141680 10 C px
Vector 97 Occ=0.000000D+00 E= 3.008680D-01
MO Center= -4.8D-02, 6.8D-01, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.938110 12 N s 159 6.640042 6 C s
287 5.987488 11 C py 256 -5.892897 10 C s
198 -5.751526 8 C s 130 5.032804 5 C s
101 -4.675768 4 C s 200 -4.543361 8 C py
43 -4.387991 2 N s 194 -4.107401 8 C s
Vector 98 Occ=0.000000D+00 E= 3.059218D-01
MO Center= -7.1D-01, 5.3D-01, -6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 28.219776 8 C s 101 23.399407 4 C s
159 -20.520918 6 C s 130 -14.983686 5 C s
103 14.850716 4 C py 102 11.577581 4 C px
45 -9.815612 2 N py 257 -8.861276 10 C px
44 -8.031838 2 N px 72 7.993634 3 O s
Vector 99 Occ=0.000000D+00 E= 3.112036D-01
MO Center= -1.7D-01, -3.4D-01, 4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.658463 8 C s 130 -18.877063 5 C s
161 13.480570 6 C py 314 10.075894 12 N s
102 9.550070 4 C px 43 -8.555215 2 N s
200 8.572202 8 C py 159 -8.050121 6 C s
131 -7.149288 5 C px 287 6.630442 11 C py
Vector 100 Occ=0.000000D+00 E= 3.184683D-01
MO Center= 1.1D-01, 6.2D-02, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.187188 4 C s 159 -38.893908 6 C s
131 21.237432 5 C px 161 -16.994555 6 C py
104 16.836839 4 C pz 133 15.923555 5 C pz
103 11.791050 4 C py 160 10.260669 6 C px
287 8.601715 11 C py 257 -8.430853 10 C px
Vector 101 Occ=0.000000D+00 E= 3.274824D-01
MO Center= 5.9D-01, -7.0D-01, 6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.175352 8 C s 159 28.123257 6 C s
130 -22.444463 5 C s 101 -16.812116 4 C s
256 -14.987103 10 C s 160 -13.016130 6 C px
161 11.548259 6 C py 131 -11.427325 5 C px
132 10.597257 5 C py 257 -9.333912 10 C px
Vector 102 Occ=0.000000D+00 E= 3.360673D-01
MO Center= 5.1D-01, -1.1D-01, -3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.198323 6 C s 101 -13.155054 4 C s
198 12.643544 8 C s 131 -10.956223 5 C px
130 -10.826883 5 C s 161 8.423188 6 C py
103 -8.047677 4 C py 104 -6.858018 4 C pz
133 -6.862368 5 C pz 259 -6.415435 10 C pz
Vector 103 Occ=0.000000D+00 E= 3.390076D-01
MO Center= 7.7D-03, 6.9D-01, 7.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.119214 6 C s 101 -9.947996 4 C s
287 -8.803949 11 C py 45 -7.945929 2 N py
288 7.959028 11 C pz 259 -6.761757 10 C pz
132 5.967947 5 C py 103 5.633293 4 C py
130 5.573620 5 C s 258 5.584048 10 C py
Vector 104 Occ=0.000000D+00 E= 3.398944D-01
MO Center= 1.1D+00, -7.5D-01, 3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -7.511911 8 C pz 259 7.478440 10 C pz
104 7.439909 4 C pz 159 -7.401966 6 C s
288 -6.950411 11 C pz 101 6.493985 4 C s
317 -5.872254 12 N pz 199 -5.761802 8 C px
161 -5.440638 6 C py 198 4.744284 8 C s
Vector 105 Occ=0.000000D+00 E= 3.496124D-01
MO Center= -1.5D-01, -5.4D-01, 1.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 45.331268 6 C s 101 -25.762623 4 C s
256 -16.056194 10 C s 257 -15.971701 10 C px
103 -10.663669 4 C py 131 -10.520231 5 C px
132 10.235181 5 C py 102 -9.656315 4 C px
104 -9.410360 4 C pz 315 8.964547 12 N px
Vector 106 Occ=0.000000D+00 E= 3.563034D-01
MO Center= -6.2D-03, -1.7D+00, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.401007 6 C s 101 -16.466699 4 C s
257 -16.236731 10 C px 256 -14.845521 10 C s
198 14.139946 8 C s 104 -10.786561 4 C pz
130 -10.785215 5 C s 259 -8.337508 10 C pz
288 7.889485 11 C pz 131 -7.502655 5 C px
Vector 107 Occ=0.000000D+00 E= 3.625759D-01
MO Center= -1.0D-02, -6.7D-01, -4.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 31.554574 10 C s 257 24.691165 10 C px
200 21.092611 8 C py 259 19.730291 10 C pz
198 -18.460729 8 C s 103 -17.874585 4 C py
101 -14.629997 4 C s 161 14.013084 6 C py
199 13.278129 8 C px 201 10.836573 8 C pz
Vector 108 Occ=0.000000D+00 E= 3.768513D-01
MO Center= 1.7D-01, 7.3D-01, -1.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.105050 2 N s 256 -14.061542 10 C s
101 12.296472 4 C s 257 -11.578558 10 C px
161 -11.463794 6 C py 200 -10.380886 8 C py
104 8.084064 4 C pz 131 7.906460 5 C px
133 7.935246 5 C pz 201 -7.896625 8 C pz
Vector 109 Occ=0.000000D+00 E= 3.808243D-01
MO Center= 2.1D-01, -9.2D-01, 6.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.708269 8 C s 101 21.167178 4 C s
256 -14.762937 10 C s 159 -13.467921 6 C s
130 -12.195635 5 C s 104 11.647420 4 C pz
257 -11.490383 10 C px 133 10.724985 5 C pz
131 9.568907 5 C px 102 9.065697 4 C px
Vector 110 Occ=0.000000D+00 E= 3.853495D-01
MO Center= 2.6D-03, -8.4D-01, 7.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -25.481376 12 N s 198 23.391064 8 C s
43 17.561008 2 N s 130 -17.275951 5 C s
200 16.469132 8 C py 161 11.381218 6 C py
372 10.936253 14 O s 258 -10.599029 10 C py
132 9.563774 5 C py 256 9.415245 10 C s
Vector 111 Occ=0.000000D+00 E= 3.870332D-01
MO Center= -2.8D-01, -4.9D-01, -3.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.353263 4 C s 161 -12.732918 6 C py
131 11.302368 5 C px 133 10.511178 5 C pz
256 -10.161853 10 C s 159 -9.278277 6 C s
199 -7.812418 8 C px 200 -7.827938 8 C py
314 -7.477759 12 N s 257 -7.125584 10 C px
Vector 112 Occ=0.000000D+00 E= 3.951212D-01
MO Center= 3.0D-01, -6.6D-02, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 23.130638 12 N s 198 20.396776 8 C s
130 -14.858866 5 C s 256 -11.606218 10 C s
259 -11.497149 10 C pz 343 -11.486219 13 O s
258 6.081550 10 C py 199 -5.546567 8 C px
317 5.267428 12 N pz 285 -4.995450 11 C s
Vector 113 Occ=0.000000D+00 E= 4.018855D-01
MO Center= -3.5D-01, 8.4D-01, -4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.898097 2 N s 101 -14.656949 4 C s
14 -11.495946 1 O s 133 -9.170253 5 C pz
161 9.022074 6 C py 159 7.850482 6 C s
131 -7.634290 5 C px 314 7.491875 12 N s
287 -7.221154 11 C py 258 6.200465 10 C py
Vector 114 Occ=0.000000D+00 E= 4.165214D-01
MO Center= 1.4D-01, 6.7D-01, -1.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 45.162644 6 C s 43 29.059849 2 N s
101 -28.165641 4 C s 256 -26.728879 10 C s
314 25.957603 12 N s 200 -14.455729 8 C py
72 -11.595849 3 O s 259 -11.040963 10 C pz
103 -10.138487 4 C py 257 -9.141779 10 C px
Vector 115 Occ=0.000000D+00 E= 4.278212D-01
MO Center= 3.6D-01, 5.7D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.725843 6 C s 256 -11.423497 10 C s
101 -10.203551 4 C s 194 -8.180873 8 C s
257 -8.175770 10 C px 372 7.343118 14 O s
200 -6.695871 8 C py 72 -4.943280 3 O s
315 4.690612 12 N px 97 -4.413162 4 C s
Vector 116 Occ=0.000000D+00 E= 4.324275D-01
MO Center= 1.3D-01, -4.5D-01, 1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.079077 6 C s 101 -18.003936 4 C s
131 -11.452040 5 C px 281 -9.620286 11 C s
103 -8.489109 4 C py 133 -8.421670 5 C pz
256 -7.779594 10 C s 372 -7.766602 14 O s
198 7.644126 8 C s 161 6.861618 6 C py
Vector 117 Occ=0.000000D+00 E= 4.423762D-01
MO Center= 1.3D-01, 5.4D-01, 5.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.391577 6 C s 198 7.780607 8 C s
281 7.729875 11 C s 126 7.112173 5 C s
155 -5.907691 6 C s 101 -4.942575 4 C s
343 4.589710 13 O s 288 4.205593 11 C pz
104 -4.020640 4 C pz 259 -3.958228 10 C pz
Vector 118 Occ=0.000000D+00 E= 4.711532D-01
MO Center= 3.9D-01, 6.8D-01, 4.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.817468 2 N s 252 13.468284 10 C s
256 11.009110 10 C s 198 -10.553675 8 C s
97 -9.226922 4 C s 257 8.707906 10 C px
14 -8.235589 1 O s 200 7.879618 8 C py
199 7.028453 8 C px 126 -6.474640 5 C s
Vector 119 Occ=0.000000D+00 E= 4.839771D-01
MO Center= -5.1D-02, 1.1D+00, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.152417 3 O s 14 -13.654467 1 O s
45 -12.172282 2 N py 198 11.156486 8 C s
101 10.589903 4 C s 103 9.606786 4 C py
314 -9.238177 12 N s 257 -8.584244 10 C px
46 -7.910748 2 N pz 252 -7.458313 10 C s
Vector 120 Occ=0.000000D+00 E= 4.890055D-01
MO Center= -1.6D-01, -2.7D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 18.132592 13 O s 159 -14.701343 6 C s
72 12.180270 3 O s 314 -12.069544 12 N s
372 -10.541120 14 O s 317 -10.419496 12 N pz
315 -10.285590 12 N px 43 -9.479731 2 N s
256 8.517683 10 C s 101 8.268366 4 C s
Vector 121 Occ=0.000000D+00 E= 5.011582D-01
MO Center= -1.6D-02, 6.9D-01, 4.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.114838 3 O s 45 -13.661471 2 N py
343 -13.472720 13 O s 103 13.052969 4 C py
14 -11.945364 1 O s 101 9.620521 4 C s
256 -9.547957 10 C s 259 -9.552294 10 C pz
372 9.435927 14 O s 317 8.793618 12 N pz
Vector 122 Occ=0.000000D+00 E= 5.044530D-01
MO Center= 2.2D-01, -6.1D-02, 3.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.248425 6 C s 161 -8.367444 6 C py
198 -8.206224 8 C s 256 -8.151411 10 C s
314 7.875558 12 N s 372 -7.826288 14 O s
101 -6.557259 4 C s 43 5.761814 2 N s
200 -5.628099 8 C py 72 -5.378927 3 O s
Vector 123 Occ=0.000000D+00 E= 5.140685D-01
MO Center= -4.7D-01, -4.0D-01, -1.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.022267 6 C s 198 17.198199 8 C s
372 16.319386 14 O s 130 -14.047736 5 C s
101 -11.620589 4 C s 256 -11.469017 10 C s
317 9.804389 12 N pz 257 -9.647474 10 C px
315 9.590962 12 N px 343 -9.600447 13 O s
Vector 124 Occ=0.000000D+00 E= 5.171940D-01
MO Center= 2.6D-01, 9.1D-01, 3.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.240278 6 C s 103 -12.063969 4 C py
72 -11.150442 3 O s 101 -11.094762 4 C s
45 10.283664 2 N py 314 -9.542060 12 N s
343 8.482549 13 O s 14 8.045004 1 O s
97 -7.203456 4 C s 259 6.881870 10 C pz
Vector 125 Occ=0.000000D+00 E= 5.378983D-01
MO Center= 6.9D-02, 2.1D-01, 2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.465525 10 C s 257 17.740648 10 C px
198 -16.072966 8 C s 159 -14.338643 6 C s
259 12.377262 10 C pz 343 10.675409 13 O s
126 -10.214948 5 C s 200 9.908557 8 C py
161 9.645819 6 C py 281 8.368518 11 C s
Vector 126 Occ=0.000000D+00 E= 5.408269D-01
MO Center= -3.1D-01, 4.5D-02, -1.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.431799 8 C s 159 -13.929647 6 C s
130 -13.552955 5 C s 14 -11.942301 1 O s
101 11.302475 4 C s 45 -10.657874 2 N py
155 9.370945 6 C s 281 9.238307 11 C s
43 9.091504 2 N s 72 7.885149 3 O s
Vector 127 Occ=0.000000D+00 E= 5.451092D-01
MO Center= 1.5D-01, 3.6D-01, 1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.421841 2 N s 198 -9.194640 8 C s
72 -8.920295 3 O s 103 -7.114970 4 C py
257 6.711926 10 C px 372 -6.713199 14 O s
252 -6.213423 10 C s 101 -5.930947 4 C s
130 5.617249 5 C s 314 5.558249 12 N s
Vector 128 Occ=0.000000D+00 E= 5.563920D-01
MO Center= 3.3D-01, 5.8D-01, 3.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.579555 6 C s 97 12.113877 4 C s
43 -11.118523 2 N s 161 -9.939976 6 C py
256 -8.891046 10 C s 257 -8.651111 10 C px
126 -8.523176 5 C s 200 -7.525666 8 C py
372 7.528203 14 O s 252 7.404127 10 C s
Vector 129 Occ=0.000000D+00 E= 5.589565D-01
MO Center= -3.3D-01, -1.6D-01, -4.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.648160 8 C s 130 -20.879848 5 C s
43 12.730582 2 N s 161 12.496979 6 C py
343 -10.647560 13 O s 372 10.187134 14 O s
317 9.536448 12 N pz 14 -8.778772 1 O s
200 8.618345 8 C py 160 -7.461078 6 C px
Vector 130 Occ=0.000000D+00 E= 5.714866D-01
MO Center= 5.6D-01, 8.9D-01, 7.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.451422 10 C s 161 9.410837 6 C py
257 7.630541 10 C px 200 7.511216 8 C py
259 6.708714 10 C pz 199 6.474510 8 C px
133 -6.403247 5 C pz 287 -6.059834 11 C py
159 -5.501709 6 C s 160 -5.252292 6 C px
Vector 131 Occ=0.000000D+00 E= 5.880661D-01
MO Center= -1.9D-01, 8.1D-01, 2.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.207827 2 N s 159 12.039946 6 C s
256 -7.928401 10 C s 97 -7.034584 4 C s
103 -6.620437 4 C py 132 6.464869 5 C py
14 -6.160209 1 O s 257 -5.426426 10 C px
101 -5.202038 4 C s 252 -5.206553 10 C s
Vector 132 Occ=0.000000D+00 E= 5.927740D-01
MO Center= 8.0D-01, 1.0D-01, 4.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.976395 6 C s 101 -8.112312 4 C s
256 -6.658591 10 C s 200 -5.309318 8 C py
343 4.840353 13 O s 372 -3.978023 14 O s
162 -3.800918 6 C pz 315 -3.594760 12 N px
104 -2.971935 4 C pz 390 2.959667 15 H s
Vector 133 Occ=0.000000D+00 E= 6.049564D-01
MO Center= 4.1D-01, 4.2D-01, 6.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.300049 12 N s 194 9.067382 8 C s
132 -8.205097 5 C py 343 -8.102810 13 O s
126 -7.776659 5 C s 72 7.332867 3 O s
258 7.184315 10 C py 155 -6.869004 6 C s
159 -6.469139 6 C s 198 -6.273935 8 C s
Vector 134 Occ=0.000000D+00 E= 6.182390D-01
MO Center= 4.4D-01, 1.4D-01, 2.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.830724 6 C s 314 11.166856 12 N s
194 11.060475 8 C s 101 -10.897557 4 C s
43 10.059719 2 N s 256 -8.807372 10 C s
343 -6.679419 13 O s 259 -6.360791 10 C pz
155 -6.233202 6 C s 252 -5.766248 10 C s
Vector 135 Occ=0.000000D+00 E= 6.301965D-01
MO Center= 6.6D-01, 8.3D-01, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.482418 5 C s 314 -8.311646 12 N s
198 -7.964595 8 C s 160 5.808861 6 C px
343 5.547191 13 O s 259 4.311412 10 C pz
97 4.032276 4 C s 101 4.030440 4 C s
161 -3.853688 6 C py 317 -3.795197 12 N pz
Vector 136 Occ=0.000000D+00 E= 6.442926D-01
MO Center= 9.3D-01, 1.1D+00, 1.0D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.617746 6 C s 101 -16.228897 4 C s
132 10.353552 5 C py 160 -8.915974 6 C px
155 -8.712907 6 C s 162 -8.464716 6 C pz
256 -8.150412 10 C s 102 -7.804069 4 C px
103 -7.599215 4 C py 104 -7.308042 4 C pz
Vector 137 Occ=0.000000D+00 E= 6.554328D-01
MO Center= 1.2D-01, -1.1D-02, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.864076 12 N s 252 -9.029280 10 C s
256 -6.736639 10 C s 343 -6.635777 13 O s
132 -6.077923 5 C py 103 5.484049 4 C py
97 -4.857235 4 C s 131 4.300830 5 C px
254 4.029799 10 C py 101 3.949683 4 C s
Vector 138 Occ=0.000000D+00 E= 6.664286D-01
MO Center= 1.2D+00, 9.3D-02, 8.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.007762 8 C s 194 9.469734 8 C s
43 9.415510 2 N s 281 9.284547 11 C s
126 8.771746 5 C s 130 -7.987503 5 C s
159 -7.587365 6 C s 155 -6.726639 6 C s
101 6.544989 4 C s 227 -6.374030 9 O s
Vector 139 Occ=0.000000D+00 E= 6.751549D-01
MO Center= 1.9D-01, 9.4D-01, 9.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.727358 4 C s 198 16.561264 8 C s
43 -15.079094 2 N s 130 -10.228881 5 C s
281 -8.561645 11 C s 287 6.801339 11 C py
155 -5.685858 6 C s 314 5.413833 12 N s
14 5.109807 1 O s 283 -4.653051 11 C py
Vector 140 Occ=0.000000D+00 E= 6.962917D-01
MO Center= 3.2D-01, 2.6D-01, 5.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.860544 8 C s 252 -10.559030 10 C s
281 9.495022 11 C s 161 -9.028052 6 C py
126 -8.810145 5 C s 198 -7.874092 8 C s
131 6.409803 5 C px 130 6.290617 5 C s
101 6.026833 4 C s 256 -5.578893 10 C s
Vector 141 Occ=0.000000D+00 E= 7.112845D-01
MO Center= 5.9D-02, 6.4D-01, 3.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.413965 6 C s 101 -16.500838 4 C s
194 -10.825187 8 C s 131 -8.610936 5 C px
97 8.184695 4 C s 126 -7.624181 5 C s
130 -7.548800 5 C s 160 -7.228166 6 C px
198 7.195414 8 C s 161 6.974947 6 C py
Vector 142 Occ=0.000000D+00 E= 7.155138D-01
MO Center= 1.0D-01, -2.8D-02, 4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.256698 5 C s 97 -11.962307 4 C s
252 -11.499361 10 C s 155 -9.295636 6 C s
101 -8.858558 4 C s 161 7.934928 6 C py
281 7.634800 11 C s 194 7.569115 8 C s
256 6.943258 10 C s 131 -6.265525 5 C px
Vector 143 Occ=0.000000D+00 E= 7.281922D-01
MO Center= 3.3D-01, 2.1D-01, 2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.018093 10 C s 256 14.708302 10 C s
281 -11.220501 11 C s 198 -10.719739 8 C s
314 -10.458573 12 N s 159 -9.872113 6 C s
257 7.143476 10 C px 259 6.476535 10 C pz
155 -6.412544 6 C s 196 6.327872 8 C py
Vector 144 Occ=0.000000D+00 E= 7.460534D-01
MO Center= -3.4D-01, -6.8D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.383614 10 C s 198 -12.451736 8 C s
97 11.386241 4 C s 310 10.040842 12 N s
159 -9.641296 6 C s 257 8.998624 10 C px
281 -8.802833 11 C s 259 7.897971 10 C pz
130 7.416984 5 C s 314 -6.829641 12 N s
Vector 145 Occ=0.000000D+00 E= 7.525374D-01
MO Center= 1.4D-01, 8.8D-01, 8.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.552193 6 C s 39 9.703689 2 N s
101 8.300281 4 C s 198 -7.142585 8 C s
155 6.947977 6 C s 126 -6.707166 5 C s
281 -6.220009 11 C s 130 5.828719 5 C s
310 5.638308 12 N s 161 -5.216889 6 C py
Vector 146 Occ=0.000000D+00 E= 7.765332D-01
MO Center= 1.2D-01, 8.5D-02, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.764380 8 C s 281 -6.284113 11 C s
314 5.515731 12 N s 310 -5.122664 12 N s
39 -4.892669 2 N s 227 -4.258402 9 O s
126 3.526763 5 C s 256 -2.882411 10 C s
99 -2.765318 4 C py 97 2.661887 4 C s
Vector 147 Occ=0.000000D+00 E= 7.791015D-01
MO Center= 3.5D-02, 3.6D-01, 3.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 23.700373 11 C s 97 -14.151062 4 C s
252 -9.466614 10 C s 155 -9.375265 6 C s
257 8.273028 10 C px 159 -6.906077 6 C s
256 6.808201 10 C s 99 6.579953 4 C py
43 6.053911 2 N s 194 5.751369 8 C s
Vector 148 Occ=0.000000D+00 E= 7.965548D-01
MO Center= -1.4D-01, 2.3D-02, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 13.996536 10 C s 283 12.884503 11 C py
99 10.054495 4 C py 198 8.560021 8 C s
97 -8.078109 4 C s 253 -6.600511 10 C px
282 -5.211024 11 C px 257 -5.130749 10 C px
126 -5.042686 5 C s 255 -4.865707 10 C pz
Vector 149 Occ=0.000000D+00 E= 8.068735D-01
MO Center= 7.9D-01, -3.3D-03, 4.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.332317 6 C s 198 10.151801 8 C s
97 -9.513466 4 C s 253 -9.360762 10 C px
283 9.019044 11 C py 101 -8.917204 4 C s
130 -8.890314 5 C s 161 6.935281 6 C py
195 -6.929989 8 C px 281 6.634902 11 C s
Vector 150 Occ=0.000000D+00 E= 8.366536D-01
MO Center= -7.2D-01, 1.9D+00, -1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.894588 6 C s 101 -7.901069 4 C s
198 -7.777049 8 C s 102 -6.720630 4 C px
130 4.950799 5 C s 44 4.352270 2 N px
43 3.748277 2 N s 161 -3.337878 6 C py
286 2.537903 11 C px 283 2.524322 11 C py
Vector 151 Occ=0.000000D+00 E= 8.457712D-01
MO Center= 2.7D-01, -8.5D-01, 3.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.479071 4 C s 198 10.266061 8 C s
256 -9.306513 10 C s 257 -7.970220 10 C px
103 7.749611 4 C py 314 6.557888 12 N s
131 6.368321 5 C px 133 6.084910 5 C pz
161 -5.644633 6 C py 200 -5.605992 8 C py
Vector 152 Occ=0.000000D+00 E= 8.508394D-01
MO Center= 1.2D-01, -1.1D+00, 2.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.589395 6 C s 198 -7.876465 8 C s
101 -7.037715 4 C s 252 -6.107192 10 C s
130 5.828247 5 C s 254 -5.220147 10 C py
281 4.556959 11 C s 104 -4.466945 4 C pz
227 4.483955 9 O s 196 4.451593 8 C py
Vector 153 Occ=0.000000D+00 E= 8.793888D-01
MO Center= -2.7D-01, -5.3D-01, 9.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.488003 4 C s 39 -6.432247 2 N s
159 6.267499 6 C s 310 6.274123 12 N s
252 -6.150658 10 C s 314 -5.833566 12 N s
254 4.394951 10 C py 312 4.287122 12 N py
101 -4.202664 4 C s 281 -4.209058 11 C s
Vector 154 Occ=0.000000D+00 E= 8.834848D-01
MO Center= -4.9D-01, 1.1D+00, -6.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.239184 6 C s 43 14.270600 2 N s
101 -10.984253 4 C s 97 10.029712 4 C s
314 8.376864 12 N s 256 -7.500680 10 C s
14 -5.563164 1 O s 281 -5.577364 11 C s
252 4.667736 10 C s 126 -4.634663 5 C s
Vector 155 Occ=0.000000D+00 E= 8.937304D-01
MO Center= 3.9D-01, 1.5D-01, 2.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.357808 11 C s 126 9.658651 5 C s
97 -9.386696 4 C s 159 -8.977795 6 C s
194 7.742849 8 C s 314 -7.748834 12 N s
101 7.533726 4 C s 155 -7.539137 6 C s
160 4.431348 6 C px 128 -4.374953 5 C py
Vector 156 Occ=0.000000D+00 E= 9.054141D-01
MO Center= 2.4D-01, -2.3D-01, 3.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.970651 12 N s 159 5.962136 6 C s
155 -5.538335 6 C s 126 5.229505 5 C s
196 4.631543 8 C py 256 -4.474970 10 C s
39 -4.276907 2 N s 223 3.998659 9 O s
372 -3.844736 14 O s 343 -3.346433 13 O s
Vector 157 Occ=0.000000D+00 E= 9.405129D-01
MO Center= 2.1D-01, 6.9D-01, 4.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.181580 4 C s 39 -7.761572 2 N s
252 -6.789788 10 C s 283 -6.203455 11 C py
310 5.419537 12 N s 281 -5.272551 11 C s
43 -4.564456 2 N s 100 -4.006226 4 C pz
101 -3.391562 4 C s 129 2.725519 5 C pz
Vector 158 Occ=0.000000D+00 E= 9.594072D-01
MO Center= 5.2D-01, -2.2D-01, 6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -19.010871 6 C s 126 17.289087 5 C s
252 -16.934789 10 C s 281 15.582727 11 C s
194 10.030087 8 C s 97 -9.877830 4 C s
128 -7.703296 5 C py 156 7.445594 6 C px
195 -6.073986 8 C px 254 -5.823605 10 C py
Vector 159 Occ=0.000000D+00 E= 9.745349D-01
MO Center= 3.7D-01, 8.5D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.495451 10 C s 155 6.455129 6 C s
126 -5.380153 5 C s 283 4.199516 11 C py
196 -3.801024 8 C py 194 -3.385572 8 C s
72 -3.283975 3 O s 253 -3.005067 10 C px
310 -3.010227 12 N s 14 2.804779 1 O s
Vector 160 Occ=0.000000D+00 E= 9.807575D-01
MO Center= 2.0D-01, -2.3D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -15.730026 11 C s 155 14.352905 6 C s
126 -11.713791 5 C s 252 10.946406 10 C s
39 9.295191 2 N s 254 8.511298 10 C py
159 8.453034 6 C s 194 -7.876535 8 C s
100 6.815522 4 C pz 128 6.810370 5 C py
Vector 161 Occ=0.000000D+00 E= 9.932397D-01
MO Center= 1.1D-01, 6.9D-01, 2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.036422 6 C s 198 4.262819 8 C s
256 -4.085651 10 C s 253 -3.842150 10 C px
97 3.639170 4 C s 310 3.405242 12 N s
155 3.282071 6 C s 195 -3.132583 8 C px
259 -3.101014 10 C pz 343 -3.096833 13 O s
Vector 162 Occ=0.000000D+00 E= 1.034506D+00
MO Center= 2.8D-02, 7.3D-01, -3.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.674220 4 C pz 68 3.206929 3 O s
43 3.021032 2 N s 99 -2.906304 4 C py
281 -2.883418 11 C s 41 -2.785248 2 N py
252 -2.788612 10 C s 10 2.677692 1 O s
314 2.434371 12 N s 42 2.386901 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.045139D+00
MO Center= -3.6D-02, -1.7D+00, 6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.537569 12 N s 343 -5.238507 13 O s
281 4.384483 11 C s 126 4.133033 5 C s
372 -3.038245 14 O s 254 -2.802842 10 C py
312 -2.599590 12 N py 342 2.546420 13 O pz
159 -2.510723 6 C s 198 2.411194 8 C s
Vector 164 Occ=0.000000D+00 E= 1.054544D+00
MO Center= 3.2D-01, 2.2D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.308521 5 C s 252 -4.818359 10 C s
155 -4.739558 6 C s 198 -3.923547 8 C s
227 3.505335 9 O s 195 -3.389770 8 C px
100 -3.321427 4 C pz 156 2.699917 6 C px
256 2.643145 10 C s 223 2.625433 9 O s
Vector 165 Occ=0.000000D+00 E= 1.060172D+00
MO Center= -5.9D-01, 3.6D-01, -7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.468954 6 C s 256 -6.454510 10 C s
281 6.069155 11 C s 257 -5.072974 10 C px
200 -4.726021 8 C py 252 -3.904752 10 C s
198 3.719942 8 C s 101 -3.591226 4 C s
254 -3.518195 10 C py 199 -3.096670 8 C px
Vector 166 Occ=0.000000D+00 E= 1.070703D+00
MO Center= -3.3D-01, 7.1D-01, -5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.787399 10 C s 198 6.134278 8 C s
159 -5.322634 6 C s 194 5.167974 8 C s
101 4.573672 4 C s 253 -4.430433 10 C px
97 -4.223512 4 C s 283 4.145860 11 C py
130 -4.063138 5 C s 281 -3.423490 11 C s
Vector 167 Occ=0.000000D+00 E= 1.076581D+00
MO Center= -3.0D-01, 4.1D-02, -9.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.581900 4 C s 159 -11.701056 6 C s
133 8.876545 5 C pz 131 8.684675 5 C px
103 8.534060 4 C py 161 -8.496402 6 C py
281 -8.537465 11 C s 252 8.019561 10 C s
256 -7.838785 10 C s 314 6.590505 12 N s
Vector 168 Occ=0.000000D+00 E= 1.082943D+00
MO Center= -2.4D-01, 1.2D-01, -2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.794900 2 N s 159 9.046561 6 C s
72 -8.073599 3 O s 101 -7.021602 4 C s
97 5.403385 4 C s 39 5.192284 2 N s
314 4.965510 12 N s 343 -4.804956 13 O s
99 -4.703502 4 C py 310 3.798429 12 N s
Vector 169 Occ=0.000000D+00 E= 1.085208D+00
MO Center= 3.1D-01, 2.0D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.085190 2 N s 101 -6.783607 4 C s
159 6.113092 6 C s 281 -5.779199 11 C s
99 -4.486579 4 C py 72 -4.457762 3 O s
131 -4.216564 5 C px 372 -3.992251 14 O s
103 -3.901943 4 C py 194 3.901924 8 C s
Vector 170 Occ=0.000000D+00 E= 1.093074D+00
MO Center= 1.4D-01, 2.8D-01, -1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.291353 4 C s 281 -8.229967 11 C s
126 -7.030842 5 C s 159 -5.550058 6 C s
101 5.355113 4 C s 99 -4.394532 4 C py
43 -4.300934 2 N s 155 4.092136 6 C s
128 3.926614 5 C py 131 3.196814 5 C px
Vector 171 Occ=0.000000D+00 E= 1.098887D+00
MO Center= 4.4D-01, -3.3D-01, -5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.206383 10 C s 97 5.844143 4 C s
257 5.464125 10 C px 199 4.974295 8 C px
281 -4.838482 11 C s 161 4.812021 6 C py
259 4.595876 10 C pz 198 -4.372748 8 C s
99 -3.885885 4 C py 133 -3.254214 5 C pz
Vector 172 Occ=0.000000D+00 E= 1.110284D+00
MO Center= 5.9D-01, -4.7D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.445077 8 C s 43 8.716197 2 N s
14 -7.103093 1 O s 200 5.987046 8 C py
252 5.682790 10 C s 101 -5.290933 4 C s
372 5.241584 14 O s 198 4.979368 8 C s
103 -4.716586 4 C py 130 -4.371388 5 C s
Vector 173 Occ=0.000000D+00 E= 1.119032D+00
MO Center= -8.6D-01, 1.3D+00, -1.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.558123 6 C s 101 -8.157934 4 C s
281 4.774542 11 C s 104 -4.616247 4 C pz
131 -4.638550 5 C px 97 -4.231096 4 C s
252 3.985689 10 C s 126 -3.793840 5 C s
314 -3.579063 12 N s 198 -3.500676 8 C s
Vector 174 Occ=0.000000D+00 E= 1.121031D+00
MO Center= 5.6D-03, -1.6D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.819305 4 C s 159 11.550292 6 C s
194 -9.676569 8 C s 198 8.675193 8 C s
101 -7.068696 4 C s 252 6.864797 10 C s
126 -6.280612 5 C s 130 -5.090078 5 C s
256 -4.463202 10 C s 155 -4.041034 6 C s
Vector 175 Occ=0.000000D+00 E= 1.133099D+00
MO Center= -2.5D-01, 2.9D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.431502 12 N s 126 -5.641652 5 C s
155 5.052796 6 C s 43 -4.931569 2 N s
372 -4.859152 14 O s 194 -4.496290 8 C s
343 -4.346403 13 O s 101 4.199578 4 C s
159 -4.078595 6 C s 161 -3.990445 6 C py
Vector 176 Occ=0.000000D+00 E= 1.145288D+00
MO Center= 1.2D-01, 1.1D-02, -5.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.395814 8 C s 14 -9.390091 1 O s
194 7.821256 8 C s 281 7.528539 11 C s
343 -7.527639 13 O s 256 -6.787261 10 C s
101 6.378077 4 C s 97 -6.010415 4 C s
130 -5.890864 5 C s 372 5.108568 14 O s
Vector 177 Occ=0.000000D+00 E= 1.152070D+00
MO Center= 1.9D-01, -7.9D-01, 7.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.703241 5 C s 252 -8.455412 10 C s
72 5.021461 3 O s 194 4.608836 8 C s
101 -4.289652 4 C s 128 -3.999800 5 C py
159 3.774015 6 C s 14 -3.417491 1 O s
254 -2.892857 10 C py 133 -2.849746 5 C pz
Vector 178 Occ=0.000000D+00 E= 1.158237D+00
MO Center= -3.3D-01, -4.4D-01, 5.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -10.278002 8 C s 130 9.368400 5 C s
281 9.331319 11 C s 372 -8.878853 14 O s
343 8.350539 13 O s 14 -7.593889 1 O s
126 -6.059027 5 C s 161 -5.792344 6 C py
315 -5.528515 12 N px 317 -5.363333 12 N pz
Vector 179 Occ=0.000000D+00 E= 1.163692D+00
MO Center= -2.8D-01, 5.3D-01, -3.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.233663 6 C s 126 9.433863 5 C s
198 8.754042 8 C s 43 8.225906 2 N s
130 -6.520900 5 C s 72 -5.834453 3 O s
101 5.762846 4 C s 281 -5.746681 11 C s
97 -5.526324 4 C s 372 -5.338727 14 O s
Vector 180 Occ=0.000000D+00 E= 1.175221D+00
MO Center= -6.1D-02, -1.0D+00, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.006548 4 C s 159 -14.710112 6 C s
314 -12.383647 12 N s 198 12.276413 8 C s
252 -7.548429 10 C s 343 6.574189 13 O s
130 -6.520393 5 C s 43 -6.216204 2 N s
133 5.661365 5 C pz 281 4.918457 11 C s
Vector 181 Occ=0.000000D+00 E= 1.178615D+00
MO Center= -2.1D-01, 1.2D+00, -3.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.439535 2 N s 159 10.968355 6 C s
72 -9.469066 3 O s 101 -8.571770 4 C s
126 -7.516814 5 C s 103 -7.384782 4 C py
130 -7.378239 5 C s 97 7.295393 4 C s
194 -7.302882 8 C s 45 6.313019 2 N py
Vector 182 Occ=0.000000D+00 E= 1.189769D+00
MO Center= 4.5D-01, -8.8D-01, 3.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -7.736362 10 C s 159 7.387022 6 C s
257 -7.321841 10 C px 126 -5.384277 5 C s
198 4.973156 8 C s 201 -4.869636 8 C pz
200 -4.568180 8 C py 14 -4.472202 1 O s
45 -3.708192 2 N py 281 -3.672652 11 C s
Vector 183 Occ=0.000000D+00 E= 1.203580D+00
MO Center= 1.2D+00, -6.0D-01, 7.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.164753 6 C s 256 -13.957218 10 C s
200 -10.046557 8 C py 257 -8.935072 10 C px
201 -5.990363 8 C pz 199 -5.462144 8 C px
101 -5.386244 4 C s 161 -5.201720 6 C py
72 -5.156622 3 O s 155 -5.077483 6 C s
Vector 184 Occ=0.000000D+00 E= 1.207863D+00
MO Center= 6.7D-02, -5.3D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.759084 12 N s 256 -11.626329 10 C s
252 11.343213 10 C s 200 -8.515248 8 C py
194 -7.756933 8 C s 257 -7.379054 10 C px
101 7.172334 4 C s 368 7.058348 14 O s
259 -6.939700 10 C pz 155 6.882833 6 C s
Vector 185 Occ=0.000000D+00 E= 1.210102D+00
MO Center= 4.8D-01, 7.1D-02, 5.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.366548 8 C s 281 9.647005 11 C s
256 7.286026 10 C s 198 -7.112327 8 C s
126 -6.623106 5 C s 99 6.352488 4 C py
223 -5.978197 9 O s 97 -5.651066 4 C s
257 5.611342 10 C px 200 5.193160 8 C py
Vector 186 Occ=0.000000D+00 E= 1.216768D+00
MO Center= 6.0D-02, 6.8D-01, -6.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -10.637840 8 C s 97 10.005299 4 C s
155 8.684583 6 C s 159 -6.592728 6 C s
256 6.477847 10 C s 257 5.537996 10 C px
200 5.292724 8 C py 14 4.704963 1 O s
161 4.668838 6 C py 130 -4.223560 5 C s
Vector 187 Occ=0.000000D+00 E= 1.230490D+00
MO Center= 2.9D-02, 8.2D-01, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.512117 4 C s 198 8.252193 8 C s
159 8.191593 6 C s 281 -6.732258 11 C s
256 -6.266249 10 C s 126 5.853477 5 C s
283 -4.697285 11 C py 130 -4.473043 5 C s
194 -4.317357 8 C s 72 -4.189376 3 O s
Vector 188 Occ=0.000000D+00 E= 1.236384D+00
MO Center= 1.7D-01, -1.3D-01, 3.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.130484 1 O s 198 -6.613978 8 C s
45 6.357356 2 N py 72 -5.851630 3 O s
195 5.084866 8 C px 223 -4.850756 9 O s
256 4.836682 10 C s 314 -4.802244 12 N s
252 4.461651 10 C s 155 4.345559 6 C s
Vector 189 Occ=0.000000D+00 E= 1.247766D+00
MO Center= -1.6D-01, 1.1D-02, 4.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.929756 8 C s 159 -13.092911 6 C s
72 10.831762 3 O s 283 10.405945 11 C py
130 -9.735084 5 C s 314 -9.377605 12 N s
252 9.290654 10 C s 194 -9.023591 8 C s
161 8.978071 6 C py 14 -8.600974 1 O s
Vector 190 Occ=0.000000D+00 E= 1.260498D+00
MO Center= 1.0D-01, 5.4D-01, 3.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.270778 5 C s 155 -16.377371 6 C s
281 14.150899 11 C s 43 -12.872179 2 N s
252 -8.583403 10 C s 128 -5.871914 5 C py
14 5.471663 1 O s 198 5.141040 8 C s
72 4.447543 3 O s 103 4.254982 4 C py
Vector 191 Occ=0.000000D+00 E= 1.272387D+00
MO Center= 1.7D-02, 3.1D-01, 1.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.168561 13 O s 126 -7.242428 5 C s
194 -7.217984 8 C s 155 6.186023 6 C s
198 -6.076193 8 C s 372 -6.069768 14 O s
14 5.423227 1 O s 43 -5.228433 2 N s
252 5.061707 10 C s 317 -4.771655 12 N pz
Vector 192 Occ=0.000000D+00 E= 1.282621D+00
MO Center= -7.7D-01, -8.3D-01, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.555989 14 O s 343 -12.859764 13 O s
317 10.448637 12 N pz 315 9.752919 12 N px
10 -9.595994 1 O s 159 9.042830 6 C s
14 8.353816 1 O s 368 -8.377706 14 O s
259 -8.073941 10 C pz 256 -7.747653 10 C s
Vector 193 Occ=0.000000D+00 E= 1.294165D+00
MO Center= -5.8D-02, 1.4D+00, -3.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 17.075188 10 C s 72 -13.163248 3 O s
68 9.042173 3 O s 45 8.884855 2 N py
14 7.185177 1 O s 103 -7.201071 4 C py
343 7.063499 13 O s 97 6.694581 4 C s
101 -6.200382 4 C s 281 -6.169183 11 C s
Vector 194 Occ=0.000000D+00 E= 1.297272D+00
MO Center= -1.3D-01, -8.0D-01, 1.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.570352 12 N s 43 9.023936 2 N s
343 -8.061620 13 O s 159 7.215756 6 C s
256 -6.702697 10 C s 339 6.167766 13 O s
101 -5.026888 4 C s 310 -5.043851 12 N s
259 -4.940884 10 C pz 252 -4.890805 10 C s
Vector 195 Occ=0.000000D+00 E= 1.312546D+00
MO Center= 1.6D-01, -1.2D-01, 2.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 20.147432 11 C s 97 -16.557318 4 C s
252 -15.592394 10 C s 155 -12.977454 6 C s
72 -10.548561 3 O s 195 -10.302876 8 C px
126 10.219189 5 C s 223 8.813295 9 O s
314 8.745204 12 N s 343 -8.390651 13 O s
Vector 196 Occ=0.000000D+00 E= 1.323798D+00
MO Center= 1.2D-01, 5.1D-01, 3.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.131127 6 C s 155 -9.278723 6 C s
101 -8.357758 4 C s 43 7.920124 2 N s
314 7.903278 12 N s 72 -6.517408 3 O s
97 -6.426036 4 C s 194 6.188954 8 C s
281 -6.042900 11 C s 195 -4.820497 8 C px
Vector 197 Occ=0.000000D+00 E= 1.334195D+00
MO Center= -1.2D-01, -5.3D-01, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.035879 8 C s 126 13.784852 5 C s
97 -12.258033 4 C s 130 -11.972703 5 C s
252 10.921280 10 C s 372 10.369946 14 O s
43 10.046021 2 N s 256 -8.752201 10 C s
159 8.555477 6 C s 343 -8.128495 13 O s
Vector 198 Occ=0.000000D+00 E= 1.339672D+00
MO Center= 3.8D-01, 5.3D-01, 3.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.747145 11 C s 126 -7.496309 5 C s
194 -6.810259 8 C s 372 5.628903 14 O s
198 5.581341 8 C s 223 5.328157 9 O s
196 4.020784 8 C py 130 -3.947628 5 C s
43 3.927703 2 N s 343 -3.944699 13 O s
Vector 199 Occ=0.000000D+00 E= 1.343910D+00
MO Center= 1.7D-01, 4.5D-01, 2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 12.220802 13 O s 256 11.304204 10 C s
72 -10.315844 3 O s 101 -9.706216 4 C s
103 -9.396560 4 C py 257 9.373417 10 C px
259 8.742305 10 C pz 161 8.646145 6 C py
372 -8.456711 14 O s 315 -8.025560 12 N px
Vector 200 Occ=0.000000D+00 E= 1.366636D+00
MO Center= 5.2D-03, 1.6D-01, 1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -20.917027 11 C s 97 19.860940 4 C s
99 -9.198488 4 C py 314 9.094785 12 N s
283 -7.347143 11 C py 343 -6.658955 13 O s
198 5.500804 8 C s 252 5.294927 10 C s
339 5.168632 13 O s 155 -4.851626 6 C s
Vector 201 Occ=0.000000D+00 E= 1.376896D+00
MO Center= 1.5D-01, 4.5D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.483625 6 C s 97 -9.803195 4 C s
101 7.161341 4 C s 159 -7.053641 6 C s
100 -5.888255 4 C pz 127 -5.627212 5 C px
129 -4.536797 5 C pz 314 -4.382403 12 N s
98 -4.253146 4 C px 194 -3.999502 8 C s
Vector 202 Occ=0.000000D+00 E= 1.383831D+00
MO Center= 5.3D-01, -4.1D-01, 3.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.821145 6 C s 97 12.285378 4 C s
126 -10.472558 5 C s 196 -7.057637 8 C py
43 -5.357766 2 N s 72 4.897851 3 O s
128 4.330291 5 C py 157 -4.103395 6 C py
259 -3.567576 10 C pz 158 -3.541728 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.404670D+00
MO Center= 1.1D-01, 5.0D-01, 9.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.561738 4 C s 159 9.879642 6 C s
281 -9.923530 11 C s 314 6.192890 12 N s
253 -6.147476 10 C px 283 6.055060 11 C py
157 -5.704513 6 C py 43 -5.489560 2 N s
256 -5.231081 10 C s 196 -4.975376 8 C py
Vector 204 Occ=0.000000D+00 E= 1.421357D+00
MO Center= 6.3D-01, 2.4D-01, 4.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.247141 6 C s 194 -11.554329 8 C s
196 -8.319548 8 C py 281 8.164695 11 C s
198 6.233151 8 C s 126 -6.199149 5 C s
43 6.153278 2 N s 223 -5.646913 9 O s
157 -5.335331 6 C py 256 -5.331815 10 C s
Vector 205 Occ=0.000000D+00 E= 1.448617D+00
MO Center= 3.2D-01, 9.8D-02, 3.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 24.512896 10 C s 281 -18.782574 11 C s
194 -13.467615 8 C s 97 11.024191 4 C s
126 -8.582622 5 C s 159 6.670810 6 C s
155 6.431084 6 C s 132 4.333632 5 C py
310 -4.291754 12 N s 282 -4.100920 11 C px
Vector 206 Occ=0.000000D+00 E= 1.462986D+00
MO Center= 1.9D-01, 4.5D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.834820 4 C s 155 11.603606 6 C s
159 -7.741440 6 C s 281 -7.775039 11 C s
101 6.423028 4 C s 126 -6.235188 5 C s
314 -5.403366 12 N s 252 4.534831 10 C s
310 4.535568 12 N s 39 -3.891316 2 N s
Vector 207 Occ=0.000000D+00 E= 1.474676D+00
MO Center= -4.4D-01, 5.7D-01, -5.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.728195 6 C s 101 -7.876555 4 C s
97 7.802539 4 C s 39 -5.867288 2 N s
314 -5.499269 12 N s 103 -4.919736 4 C py
343 4.918706 13 O s 281 -4.339890 11 C s
194 -4.224042 8 C s 155 -3.967478 6 C s
Vector 208 Occ=0.000000D+00 E= 1.491054D+00
MO Center= 1.5D-01, 6.1D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -18.031092 11 C s 97 16.918882 4 C s
252 14.706444 10 C s 155 14.149870 6 C s
126 -12.855550 5 C s 194 -11.209664 8 C s
43 -7.335707 2 N s 99 -5.798911 4 C py
195 5.469238 8 C px 223 -5.311900 9 O s
Vector 209 Occ=0.000000D+00 E= 1.498781D+00
MO Center= 2.4D-02, 7.1D-01, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 6.562084 11 C py 99 5.995799 4 C py
97 -5.782766 4 C s 252 4.551985 10 C s
126 -4.518880 5 C s 253 -4.319447 10 C px
161 4.211753 6 C py 132 -3.874103 5 C py
310 -3.796745 12 N s 155 3.276016 6 C s
Vector 210 Occ=0.000000D+00 E= 1.512070D+00
MO Center= -5.5D-01, 4.9D-01, -6.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 14.854600 11 C s 97 -7.372563 4 C s
252 -6.882429 10 C s 99 3.709845 4 C py
198 3.192089 8 C s 43 3.000910 2 N s
130 -2.853625 5 C s 100 2.761008 4 C pz
39 2.709943 2 N s 254 -2.483419 10 C py
Vector 211 Occ=0.000000D+00 E= 1.527317D+00
MO Center= -4.9D-03, 1.6D-02, 8.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.939679 5 C s 155 -8.089700 6 C s
97 -6.678585 4 C s 223 6.248118 9 O s
198 6.004600 8 C s 195 -4.071389 8 C px
130 -4.000705 5 C s 132 3.493971 5 C py
43 3.419402 2 N s 103 -3.174883 4 C py
Vector 212 Occ=0.000000D+00 E= 1.546826D+00
MO Center= -2.8D-01, -8.6D-01, 2.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.470225 4 C s 283 -9.033777 11 C py
159 -8.964379 6 C s 155 7.187394 6 C s
99 -6.358962 4 C py 198 -5.896542 8 C s
39 -5.187496 2 N s 100 -4.923059 4 C pz
253 4.870047 10 C px 194 -4.831760 8 C s
Vector 213 Occ=0.000000D+00 E= 1.579456D+00
MO Center= 4.8D-01, 7.1D-01, 6.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.267242 5 C s 198 6.242842 8 C s
314 -3.805403 12 N s 101 3.361207 4 C s
281 3.142214 11 C s 257 -2.895745 10 C px
132 2.847208 5 C py 390 -2.760302 15 H s
194 2.729312 8 C s 160 2.656015 6 C px
Vector 214 Occ=0.000000D+00 E= 1.598545D+00
MO Center= 5.0D-01, -1.5D-01, 4.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.707667 6 C s 194 -10.815644 8 C s
126 -9.670707 5 C s 196 -4.668221 8 C py
39 4.159155 2 N s 157 -4.010195 6 C py
254 3.994533 10 C py 281 -3.444012 11 C s
160 -2.905475 6 C px 314 2.894413 12 N s
Vector 215 Occ=0.000000D+00 E= 1.621982D+00
MO Center= 1.2D-01, 8.0D-01, 3.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.552379 6 C s 281 -6.174074 11 C s
252 5.861956 10 C s 256 -3.896369 10 C s
101 -3.629784 4 C s 254 3.641915 10 C py
194 -3.496993 8 C s 310 3.446911 12 N s
223 -3.316358 9 O s 257 -3.227773 10 C px
Vector 216 Occ=0.000000D+00 E= 1.669259D+00
MO Center= -5.3D-01, 7.1D-01, -6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.463663 2 N s 198 -3.201050 8 C s
194 3.152899 8 C s 159 2.854005 6 C s
41 -2.548101 2 N py 100 2.390806 4 C pz
130 2.371787 5 C s 254 -2.380378 10 C py
103 -2.283753 4 C py 101 -2.191195 4 C s
Vector 217 Occ=0.000000D+00 E= 1.679196D+00
MO Center= 1.1D+00, -4.1D-01, 7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.573917 6 C s 200 -3.994771 8 C py
256 -3.785719 10 C s 257 -3.322372 10 C px
281 -3.147206 11 C s 253 3.119354 10 C px
314 -2.960015 12 N s 39 2.786985 2 N s
198 -2.782506 8 C s 170 -2.738843 6 C dxy
Vector 218 Occ=0.000000D+00 E= 1.697394D+00
MO Center= 2.9D-01, -6.0D-01, 2.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 12.213821 11 C s 310 -9.923645 12 N s
155 -9.106047 6 C s 126 8.858388 5 C s
39 -8.072993 2 N s 254 -7.424887 10 C py
194 7.291305 8 C s 312 -5.370123 12 N py
100 -3.939506 4 C pz 99 3.854850 4 C py
Vector 219 Occ=0.000000D+00 E= 1.702428D+00
MO Center= 1.3D-01, 3.0D-01, -5.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.446909 2 N pz 281 -3.312987 11 C s
39 3.161733 2 N s 99 -3.123098 4 C py
159 3.062854 6 C s 101 -2.843418 4 C s
155 2.825892 6 C s 103 -2.673643 4 C py
131 -2.354432 5 C px 161 2.211780 6 C py
Vector 220 Occ=0.000000D+00 E= 1.729236D+00
MO Center= -1.4D-01, -8.2D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.195863 11 C py 99 5.929737 4 C py
97 -5.023954 4 C s 281 4.055922 11 C s
196 -3.945137 8 C py 198 -3.561574 8 C s
253 -3.310413 10 C px 310 -3.134485 12 N s
223 -3.063098 9 O s 252 2.784107 10 C s
Vector 221 Occ=0.000000D+00 E= 1.754709D+00
MO Center= 3.0D-01, -3.0D-01, 1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.206311 6 C s 101 -4.027859 4 C s
41 -3.427515 2 N py 310 3.360551 12 N s
100 3.209927 4 C pz 194 -3.147206 8 C s
103 -3.081500 4 C py 126 -2.613250 5 C s
252 2.480889 10 C s 68 2.053719 3 O s
Vector 222 Occ=0.000000D+00 E= 1.791356D+00
MO Center= 1.2D-01, -1.4D+00, 5.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.829740 12 N s 368 -3.829058 14 O s
311 -3.653749 12 N px 313 -3.613012 12 N pz
339 3.188707 13 O s 252 3.100604 10 C s
39 2.904748 2 N s 43 -2.756222 2 N s
281 -2.732531 11 C s 314 -2.614838 12 N s
Vector 223 Occ=0.000000D+00 E= 1.805994D+00
MO Center= -5.4D-01, 9.1D-01, -5.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.096998 2 N pz 10 4.074194 1 O s
99 -3.748507 4 C py 281 -3.519186 11 C s
126 -3.489707 5 C s 43 3.214952 2 N s
155 3.221858 6 C s 41 2.902685 2 N py
68 -2.717783 3 O s 40 2.354867 2 N px
Vector 224 Occ=0.000000D+00 E= 1.821626D+00
MO Center= -5.8D-01, 5.0D-01, -7.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.307288 2 N py 68 -4.037155 3 O s
252 3.830128 10 C s 43 -3.218197 2 N s
42 2.824219 2 N pz 10 2.736595 1 O s
101 2.320749 4 C s 14 2.109979 1 O s
100 -1.997870 4 C pz 159 -1.947076 6 C s
Vector 225 Occ=0.000000D+00 E= 1.838912D+00
MO Center= -2.3D-01, 1.0D+00, -2.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.440387 12 N s 256 -5.738676 10 C s
126 -5.127528 5 C s 310 -5.001019 12 N s
97 -4.203770 4 C s 155 3.847645 6 C s
39 3.551891 2 N s 198 3.164491 8 C s
142 -2.866896 5 C dxz 257 -2.761635 10 C px
Vector 226 Occ=0.000000D+00 E= 1.846029D+00
MO Center= -2.5D-01, -2.8D-01, -1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.119059 2 N s 43 -7.129472 2 N s
310 6.456080 12 N s 159 -6.380993 6 C s
314 -6.337863 12 N s 256 5.707192 10 C s
101 3.956246 4 C s 283 3.811086 11 C py
97 -3.415580 4 C s 198 -3.371241 8 C s
Vector 227 Occ=0.000000D+00 E= 1.876794D+00
MO Center= 1.1D-01, 1.1D-01, 4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.351560 2 N s 310 -5.208285 12 N s
155 -3.801213 6 C s 43 -3.060821 2 N s
159 -2.906206 6 C s 172 -2.819827 6 C dyy
339 2.809662 13 O s 194 -2.775969 8 C s
142 2.610050 5 C dxz 196 2.593781 8 C py
Vector 228 Occ=0.000000D+00 E= 1.883827D+00
MO Center= -5.6D-01, 1.4D-01, -2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.474278 12 N s 99 -6.269292 4 C py
283 -6.209397 11 C py 97 5.759273 4 C s
281 -5.209678 11 C s 314 -4.994110 12 N s
159 -4.585009 6 C s 256 4.208189 10 C s
155 3.856350 6 C s 39 2.624888 2 N s
Vector 229 Occ=0.000000D+00 E= 1.898658D+00
MO Center= 9.9D-02, -4.8D-01, 6.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 5.277563 11 C py 97 -4.649147 4 C s
310 4.301641 12 N s 252 3.727789 10 C s
198 -3.473742 8 C s 99 3.005376 4 C py
130 2.771930 5 C s 39 2.577940 2 N s
115 2.290353 4 C dyz 372 -2.241334 14 O s
Vector 230 Occ=0.000000D+00 E= 1.911189D+00
MO Center= 1.5D-01, 4.8D-02, -2.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.064655 2 N s 310 -5.664233 12 N s
256 -4.941368 10 C s 314 4.767956 12 N s
161 -3.564866 6 C py 257 -3.567838 10 C px
200 -3.158567 8 C py 43 -3.100770 2 N s
223 2.780438 9 O s 101 2.659960 4 C s
Vector 231 Occ=0.000000D+00 E= 1.938989D+00
MO Center= -1.8D-01, 7.6D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.984269 2 N s 97 -5.363647 4 C s
314 -4.867554 12 N s 115 -3.538342 4 C dyz
252 3.498848 10 C s 310 3.368922 12 N s
389 3.272328 15 H s 112 -2.930110 4 C dxy
144 -2.938636 5 C dyz 256 2.870692 10 C s
Vector 232 Occ=0.000000D+00 E= 1.957439D+00
MO Center= -5.7D-02, 1.0D-01, 2.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.776406 4 C s 283 -7.659020 11 C py
99 -5.721331 4 C py 281 -4.172454 11 C s
253 3.932493 10 C px 43 -3.366938 2 N s
155 3.269384 6 C s 143 3.251713 5 C dyy
389 -2.814210 15 H s 126 -2.778262 5 C s
Vector 233 Occ=0.000000D+00 E= 2.076427D+00
MO Center= 5.1D-01, -1.3D+00, 6.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.518618 12 N s 198 -3.684788 8 C s
298 3.339455 11 C dyy 194 -2.799383 8 C s
253 2.691085 10 C px 130 2.515167 5 C s
248 -2.426570 10 C s 266 -2.357781 10 C dxx
211 2.246970 8 C dyy 223 -2.252242 9 O s
Vector 234 Occ=0.000000D+00 E= 2.089032D+00
MO Center= 6.0D-01, 2.8D-02, 2.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.758471 2 N s 122 3.884306 5 C s
298 3.757175 11 C dyy 143 3.530164 5 C dyy
151 -3.355476 6 C s 93 -3.148692 4 C s
169 -3.145328 6 C dxx 176 2.792746 7 H s
389 -2.798503 15 H s 172 -2.483677 6 C dyy
Vector 235 Occ=0.000000D+00 E= 2.100192D+00
MO Center= -6.4D-01, 1.4D+00, -1.0D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.710127 11 C s 252 -6.587798 10 C s
126 6.007153 5 C s 97 -5.181558 4 C s
194 4.556783 8 C s 155 -4.000140 6 C s
310 -3.461620 12 N s 198 3.082030 8 C s
254 -3.038884 10 C py 176 -2.777293 7 H s
Vector 236 Occ=0.000000D+00 E= 2.123380D+00
MO Center= 5.5D-03, -1.5D+00, 3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.767952 10 C s 281 -4.091756 11 C s
254 3.115564 10 C py 194 -3.075991 8 C s
126 -2.444248 5 C s 97 2.227014 4 C s
155 2.209433 6 C s 39 1.980297 2 N s
314 1.920166 12 N s 198 1.869620 8 C s
Vector 237 Occ=0.000000D+00 E= 2.214665D+00
MO Center= -3.7D-01, -1.4D-01, -1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 8.086347 10 C s 198 -7.227122 8 C s
257 5.170753 10 C px 143 4.759281 5 C dyy
389 -4.696969 15 H s 310 4.493049 12 N s
259 4.122668 10 C pz 130 3.587776 5 C s
287 -3.413372 11 C py 176 3.347212 7 H s
Vector 238 Occ=0.000000D+00 E= 2.243705D+00
MO Center= -9.0D-02, 2.2D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 6.385089 7 H s 143 6.140413 5 C dyy
389 -5.434449 15 H s 171 -5.230977 6 C dxz
281 4.770506 11 C s 151 -4.731859 6 C s
122 4.440004 5 C s 169 -4.272317 6 C dxx
310 -4.082434 12 N s 174 -3.381178 6 C dzz
Vector 239 Occ=0.000000D+00 E= 2.288777D+00
MO Center= -4.0D-01, 1.7D-01, -3.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.822378 7 H s 389 -3.559786 15 H s
314 -3.540582 12 N s 155 3.464215 6 C s
143 3.400649 5 C dyy 171 -3.184130 6 C dxz
126 -2.989714 5 C s 169 -2.605944 6 C dxx
151 -2.407484 6 C s 194 -2.307958 8 C s
Vector 240 Occ=0.000000D+00 E= 2.313641D+00
MO Center= -4.5D-01, -1.6D-01, -2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.909148 2 N s 143 -2.391231 5 C dyy
114 2.210311 4 C dyy 122 -2.215819 5 C s
298 -2.188105 11 C dyy 93 2.176821 4 C s
248 2.090249 10 C s 296 2.075642 11 C dxy
151 2.062924 6 C s 389 2.008550 15 H s
Vector 241 Occ=0.000000D+00 E= 2.381453D+00
MO Center= 1.5D-01, -8.2D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -3.734147 12 N s 298 3.683799 11 C dyy
195 -3.336792 8 C px 283 3.254894 11 C py
159 3.195168 6 C s 97 -3.012136 4 C s
99 2.989566 4 C py 266 -2.995986 10 C dxx
281 2.901471 11 C s 93 -2.407705 4 C s
Vector 242 Occ=0.000000D+00 E= 2.426394D+00
MO Center= 2.5D-01, -1.7D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.881817 6 C s 176 6.032454 7 H s
389 -5.384252 15 H s 170 -5.052821 6 C dxy
298 -5.001474 11 C dyy 126 -4.769125 5 C s
171 -4.685078 6 C dxz 209 -4.626408 8 C dxy
39 4.564169 2 N s 143 4.395341 5 C dyy
Vector 243 Occ=0.000000D+00 E= 2.495525D+00
MO Center= -2.7D-01, -1.3D+00, 2.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 5.974880 12 N s 314 -5.753256 12 N s
368 -5.055542 14 O s 339 -4.963215 13 O s
223 -3.685078 9 O s 68 -3.574723 3 O s
194 2.478046 8 C s 39 2.465379 2 N s
252 2.467418 10 C s 312 -2.283362 12 N py
Vector 244 Occ=0.000000D+00 E= 2.509748D+00
MO Center= -5.4D-01, 1.4D+00, -9.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.319979 2 N s 68 -6.608039 3 O s
10 -4.715006 1 O s 310 -4.452004 12 N s
281 3.846295 11 C s 97 -3.820742 4 C s
101 -3.577399 4 C s 70 3.496209 3 O py
159 3.353578 6 C s 43 -3.173295 2 N s
Vector 245 Occ=0.000000D+00 E= 2.519891D+00
MO Center= -3.2D-02, 8.8D-01, -3.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.350160 7 H s 39 2.876552 2 N s
143 2.822456 5 C dyy 389 -2.768537 15 H s
126 2.695973 5 C s 252 -2.672317 10 C s
170 -2.602000 6 C dxy 113 -2.560909 4 C dxz
209 -2.573154 8 C dxy 171 -2.541376 6 C dxz
Vector 246 Occ=0.000000D+00 E= 2.536747D+00
MO Center= 6.8D-01, -9.6D-01, 4.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -5.340577 14 O s 159 5.237964 6 C s
256 -5.218661 10 C s 223 4.819065 9 O s
155 -4.428001 6 C s 209 4.104901 8 C dxy
257 -3.570727 10 C px 200 -3.295252 8 C py
170 3.105472 6 C dxy 389 2.978259 15 H s
Vector 247 Occ=0.000000D+00 E= 2.560011D+00
MO Center= 2.0D-01, -1.2D+00, 3.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.187887 13 O s 223 -6.201396 9 O s
10 5.211699 1 O s 281 -4.881728 11 C s
313 -4.762013 12 N pz 195 4.224222 8 C px
155 4.174680 6 C s 97 4.045277 4 C s
368 -3.975214 14 O s 252 3.794737 10 C s
Vector 248 Occ=0.000000D+00 E= 2.571736D+00
MO Center= -7.2D-01, 9.3D-01, -1.1D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.279427 1 O s 159 6.673655 6 C s
68 -6.014506 3 O s 41 5.775660 2 N py
101 -4.618245 4 C s 42 4.275502 2 N pz
339 -3.813386 13 O s 13 3.542486 1 O pz
99 -3.452811 4 C py 72 -3.297776 3 O s
Vector 249 Occ=0.000000D+00 E= 2.598140D+00
MO Center= 6.9D-01, -1.3D+00, 4.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.459336 9 O s 159 -6.601361 6 C s
256 3.797938 10 C s 368 -3.811804 14 O s
194 -3.532529 8 C s 101 3.406645 4 C s
190 -3.361008 8 C s 200 3.111839 8 C py
252 -3.118627 10 C s 253 2.903273 10 C px
Vector 250 Occ=0.000000D+00 E= 2.681836D+00
MO Center= -1.9D-01, -1.6D+00, 4.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.343008 12 N s 97 3.407299 4 C s
281 -3.194036 11 C s 343 -2.908307 13 O s
43 -2.797097 2 N s 372 -2.773159 14 O s
326 2.435142 12 N dxz 256 -2.319163 10 C s
368 2.268120 14 O s 14 2.088292 1 O s
Vector 251 Occ=0.000000D+00 E= 2.689385D+00
MO Center= -7.5D-01, 1.8D+00, -1.2D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.783059 2 N s 314 3.724410 12 N s
57 3.383566 2 N dyz 14 -3.073196 1 O s
72 -2.611051 3 O s 68 2.003292 3 O s
343 -1.972927 13 O s 256 -1.957450 10 C s
259 -1.858861 10 C pz 54 1.827440 2 N dxy
Vector 252 Occ=0.000000D+00 E= 2.747997D+00
MO Center= 5.9D-01, 3.2D-01, 7.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.908673 8 C s 130 -3.875007 5 C s
252 3.225443 10 C s 283 3.153400 11 C py
97 -2.756609 4 C s 39 2.318714 2 N s
310 -2.313751 12 N s 99 1.956861 4 C py
372 1.873573 14 O s 101 1.762249 4 C s
Vector 253 Occ=0.000000D+00 E= 2.825786D+00
MO Center= 6.9D-01, 6.1D-01, 6.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.066734 2 N s 97 -2.569301 4 C s
223 2.241959 9 O s 159 -2.036064 6 C s
310 -1.897855 12 N s 389 -1.798586 15 H s
314 -1.783500 12 N s 283 1.762917 11 C py
101 1.543522 4 C s 196 1.527934 8 C py
Vector 254 Occ=0.000000D+00 E= 2.862905D+00
MO Center= 7.9D-01, 1.3D+00, 9.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.328083 7 H s 223 -3.924100 9 O s
155 3.724395 6 C s 97 -3.515745 4 C s
389 2.969093 15 H s 195 2.918188 8 C px
283 2.876399 11 C py 99 2.350984 4 C py
156 -2.277132 6 C px 196 -2.277346 8 C py
Vector 255 Occ=0.000000D+00 E= 2.912325D+00
MO Center= 6.7D-01, 4.4D-01, 6.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.272504 5 C s 155 -5.757947 6 C s
128 -3.667693 5 C py 156 2.619665 6 C px
389 2.316473 15 H s 97 -2.178414 4 C s
252 -2.083284 10 C s 198 -1.986800 8 C s
158 1.928657 6 C pz 130 1.897566 5 C s
Vector 256 Occ=0.000000D+00 E= 2.933703D+00
MO Center= -9.3D-02, 1.3D-01, -2.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -4.837507 11 C s 155 4.565653 6 C s
126 -2.955904 5 C s 99 -2.318546 4 C py
389 -2.260631 15 H s 176 2.226169 7 H s
143 2.195915 5 C dyy 161 2.056052 6 C py
151 -1.986437 6 C s 122 1.932037 5 C s
Vector 257 Occ=0.000000D+00 E= 2.948603D+00
MO Center= 5.0D-01, 3.0D-01, 4.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.547007 6 C s 314 2.981381 12 N s
126 -2.854533 5 C s 223 -1.809495 9 O s
156 -1.796573 6 C px 176 1.795084 7 H s
159 -1.687586 6 C s 158 -1.667522 6 C pz
101 1.507893 4 C s 151 -1.430494 6 C s
Vector 258 Occ=0.000000D+00 E= 2.976092D+00
MO Center= 5.9D-01, 3.5D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.091660 6 C s 256 4.641003 10 C s
159 -4.424987 6 C s 126 -3.706167 5 C s
200 2.626402 8 C py 252 2.472243 10 C s
194 -2.421749 8 C s 287 -2.418407 11 C py
389 -2.427951 15 H s 161 2.330714 6 C py
Vector 259 Occ=0.000000D+00 E= 3.049554D+00
MO Center= -4.3D-02, 1.6D-01, 1.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.453422 5 C s 314 1.833639 12 N s
155 -1.721254 6 C s 252 -1.665382 10 C s
343 -1.576179 13 O s 122 -1.428431 5 C s
41 1.330225 2 N py 159 -1.329903 6 C s
68 -1.274221 3 O s 339 1.231368 13 O s
Vector 260 Occ=0.000000D+00 E= 3.080893D+00
MO Center= 4.6D-01, 4.8D-01, 4.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.032569 5 C s 155 -4.543074 6 C s
198 3.423792 8 C s 314 3.194562 12 N s
43 2.998376 2 N s 128 -2.569010 5 C py
97 -2.286496 4 C s 10 2.250899 1 O s
122 -2.024939 5 C s 310 -2.035012 12 N s
Vector 261 Occ=0.000000D+00 E= 3.099023D+00
MO Center= 3.8D-01, 5.4D-01, 3.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.413918 10 C s 159 3.386258 6 C s
155 2.637410 6 C s 39 2.135906 2 N s
281 -2.144358 11 C s 101 -1.976508 4 C s
14 -1.769956 1 O s 10 1.750985 1 O s
368 1.594678 14 O s 99 -1.559009 4 C py
Vector 262 Occ=0.000000D+00 E= 3.132946D+00
MO Center= -1.3D-01, 2.2D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.426999 6 C s 101 3.240354 4 C s
43 -2.909929 2 N s 14 2.862640 1 O s
97 -2.771597 4 C s 372 2.331196 14 O s
155 1.918320 6 C s 267 1.883274 10 C dxy
10 -1.871887 1 O s 277 1.700189 11 C s
Vector 263 Occ=0.000000D+00 E= 3.149584D+00
MO Center= 5.6D-01, -1.5D-01, 3.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.092851 9 O s 198 6.271279 8 C s
155 -6.101779 6 C s 126 4.654901 5 C s
372 4.019601 14 O s 130 -3.808562 5 C s
101 2.854543 4 C s 194 2.828241 8 C s
195 -2.784647 8 C px 159 -2.740693 6 C s
Vector 264 Occ=0.000000D+00 E= 3.163091D+00
MO Center= 5.2D-01, -9.1D-01, 6.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.716781 12 N s 343 -6.213329 13 O s
339 5.809110 13 O s 223 4.798973 9 O s
198 4.026008 8 C s 126 3.464180 5 C s
256 -2.858315 10 C s 281 2.793855 11 C s
155 -2.512235 6 C s 101 2.410347 4 C s
Vector 265 Occ=0.000000D+00 E= 3.179738D+00
MO Center= -7.0D-02, 4.4D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.813687 6 C s 314 -3.654124 12 N s
126 -3.046051 5 C s 194 -2.653085 8 C s
283 -2.601655 11 C py 368 -2.316772 14 O s
372 2.225041 14 O s 72 2.177312 3 O s
128 1.808904 5 C py 99 -1.776916 4 C py
Vector 266 Occ=0.000000D+00 E= 3.209318D+00
MO Center= -2.1D-01, 1.6D-01, -3.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.231808 2 N s 72 -7.532611 3 O s
101 -6.803068 4 C s 103 -5.389895 4 C py
314 -5.328256 12 N s 68 5.161365 3 O s
368 -5.148764 14 O s 372 4.902156 14 O s
10 4.869921 1 O s 223 4.639868 9 O s
Vector 267 Occ=0.000000D+00 E= 3.232633D+00
MO Center= -4.4D-01, 9.2D-01, -9.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.133531 1 O s 10 -8.704558 1 O s
43 -6.831331 2 N s 72 -5.546720 3 O s
45 5.359759 2 N py 198 -4.778189 8 C s
46 4.009957 2 N pz 314 -3.543405 12 N s
343 3.261534 13 O s 285 2.821429 11 C s
Vector 268 Occ=0.000000D+00 E= 3.237890D+00
MO Center= 2.0D-01, 1.3D+00, -4.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.270310 3 O s 101 6.514989 4 C s
159 -6.456412 6 C s 68 -6.082400 3 O s
103 5.066368 4 C py 45 -4.832347 2 N py
43 -4.144364 2 N s 194 4.015767 8 C s
155 -3.827732 6 C s 131 3.480168 5 C px
Vector 269 Occ=0.000000D+00 E= 3.252722D+00
MO Center= -1.4D-01, -7.4D-01, 2.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.027332 14 O s 343 -8.806594 13 O s
368 -7.207092 14 O s 339 5.837698 13 O s
317 5.766369 12 N pz 14 5.080321 1 O s
315 4.997825 12 N px 10 -4.621866 1 O s
159 3.794711 6 C s 198 3.441749 8 C s
Vector 270 Occ=0.000000D+00 E= 3.260930D+00
MO Center= 1.8D-01, -1.5D-01, 1.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.868274 14 O s 72 6.636708 3 O s
343 -6.295902 13 O s 223 -6.009319 9 O s
368 -5.771639 14 O s 14 -5.650995 1 O s
68 -5.496822 3 O s 10 4.937669 1 O s
339 4.887427 13 O s 317 4.001587 12 N pz
Vector 271 Occ=0.000000D+00 E= 3.262459D+00
MO Center= -6.7D-02, -2.9D-01, 2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.345581 12 N s 43 9.044731 2 N s
72 -8.262173 3 O s 343 -7.840967 13 O s
159 7.285088 6 C s 101 -6.501460 4 C s
339 6.203258 13 O s 68 5.592631 3 O s
368 3.952971 14 O s 256 -3.634494 10 C s
Vector 272 Occ=0.000000D+00 E= 3.292276D+00
MO Center= 6.3D-01, 6.2D-01, 5.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.109290 9 O s 252 -5.763890 10 C s
198 4.916973 8 C s 72 3.803881 3 O s
97 3.235898 4 C s 68 -2.919846 3 O s
43 -2.739715 2 N s 101 2.746108 4 C s
195 -2.682544 8 C px 130 -2.496065 5 C s
Vector 273 Occ=0.000000D+00 E= 3.302855D+00
MO Center= -2.6D-03, 3.3D-04, 1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.246340 13 O s 72 -6.034328 3 O s
314 -5.277499 12 N s 198 -4.866591 8 C s
68 4.318948 3 O s 256 4.165177 10 C s
259 4.059156 10 C pz 372 -4.022568 14 O s
315 -3.867025 12 N px 317 -3.873922 12 N pz
Vector 274 Occ=0.000000D+00 E= 3.336527D+00
MO Center= 3.1D-01, 4.1D-01, 3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.805839 9 O s 252 -4.081062 10 C s
159 -3.382823 6 C s 126 3.350394 5 C s
195 -2.955436 8 C px 10 -2.744621 1 O s
43 -2.336832 2 N s 372 -2.143256 14 O s
368 2.118130 14 O s 155 -1.882283 6 C s
Vector 275 Occ=0.000000D+00 E= 3.345247D+00
MO Center= 3.7D-01, 6.9D-01, 4.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.312135 10 C s 194 -3.762772 8 C s
198 2.297606 8 C s 372 2.238910 14 O s
126 -2.144454 5 C s 130 -2.142703 5 C s
314 -2.114740 12 N s 368 -1.916460 14 O s
281 1.807003 11 C s 248 -1.762700 10 C s
Vector 276 Occ=0.000000D+00 E= 3.364410D+00
MO Center= 3.4D-01, 2.6D-01, 3.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.274447 4 C s 43 -2.888263 2 N s
159 2.553382 6 C s 14 2.351168 1 O s
126 -2.310697 5 C s 314 2.191549 12 N s
176 1.875559 7 H s 93 -1.841596 4 C s
45 1.574941 2 N py 194 -1.575895 8 C s
Vector 277 Occ=0.000000D+00 E= 3.382129D+00
MO Center= 4.6D-01, 8.7D-01, 4.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.016811 6 C s 194 -6.236245 8 C s
97 4.198515 4 C s 281 -4.143980 11 C s
128 4.079324 5 C py 126 -3.499220 5 C s
198 3.412402 8 C s 256 -3.030523 10 C s
99 -2.825699 4 C py 157 -2.837099 6 C py
Vector 278 Occ=0.000000D+00 E= 3.407187D+00
MO Center= 5.4D-01, 6.2D-01, 6.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.883889 5 C s 159 -6.164980 6 C s
256 4.945621 10 C s 343 4.491509 13 O s
339 -3.401614 13 O s 259 3.060451 10 C pz
314 -2.975105 12 N s 257 2.907005 10 C px
97 -2.801042 4 C s 200 2.776420 8 C py
Vector 279 Occ=0.000000D+00 E= 3.453010D+00
MO Center= 9.8D-01, 3.8D-01, 8.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.961383 6 C s 126 5.682568 5 C s
194 4.592438 8 C s 97 -3.536130 4 C s
252 -3.383668 10 C s 281 2.410974 11 C s
156 2.360811 6 C px 128 -2.308746 5 C py
158 2.148270 6 C pz 310 2.092425 12 N s
Vector 280 Occ=0.000000D+00 E= 3.468554D+00
MO Center= 8.3D-01, -5.9D-02, 6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.064471 6 C s 97 2.733064 4 C s
339 -2.745233 13 O s 101 -2.370112 4 C s
157 -1.921810 6 C py 343 1.867233 13 O s
212 -1.724293 8 C dyz 131 -1.621606 5 C px
368 1.615525 14 O s 252 -1.604700 10 C s
Vector 281 Occ=0.000000D+00 E= 3.487905D+00
MO Center= 2.9D-01, 1.4D-01, 3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.904044 6 C s 97 2.823190 4 C s
252 -2.351602 10 C s 39 -1.989115 2 N s
68 1.987433 3 O s 126 -1.811577 5 C s
122 1.671414 5 C s 194 -1.632969 8 C s
281 1.536771 11 C s 266 -1.437169 10 C dxx
Vector 282 Occ=0.000000D+00 E= 3.517436D+00
MO Center= 5.0D-01, 8.3D-02, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.909445 11 C s 310 -3.307206 12 N s
159 3.262414 6 C s 101 -3.203065 4 C s
194 -3.118707 8 C s 254 -2.728622 10 C py
339 2.596940 13 O s 209 -2.443671 8 C dxy
223 -2.192532 9 O s 190 1.955628 8 C s
Vector 283 Occ=0.000000D+00 E= 3.525115D+00
MO Center= 6.2D-01, 5.2D-01, 5.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -5.150216 10 C s 159 4.875839 6 C s
101 -3.915795 4 C s 97 2.883401 4 C s
39 -2.826319 2 N s 195 -2.103915 8 C px
170 -1.870713 6 C dxy 314 1.844929 12 N s
194 -1.689281 8 C s 283 -1.696220 11 C py
Vector 284 Occ=0.000000D+00 E= 3.545995D+00
MO Center= 7.0D-02, 9.9D-01, 2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.072247 5 C s 252 -3.661460 10 C s
100 -3.459542 4 C pz 281 3.416553 11 C s
98 -2.993665 4 C px 97 -2.711187 4 C s
389 -2.081096 15 H s 129 -1.996137 5 C pz
282 1.940018 11 C px 283 -1.799046 11 C py
Vector 285 Occ=0.000000D+00 E= 3.559477D+00
MO Center= 7.2D-01, 1.3D-01, 5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.157855 11 C s 97 -4.257811 4 C s
194 3.579656 8 C s 252 -3.241095 10 C s
195 -3.210654 8 C px 253 -3.097110 10 C px
256 -2.788638 10 C s 283 2.452895 11 C py
254 -2.368811 10 C py 198 2.349462 8 C s
Vector 286 Occ=0.000000D+00 E= 3.576163D+00
MO Center= 3.4D-01, 3.0D-01, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.618605 4 C s 126 -6.046937 5 C s
281 -4.536031 11 C s 155 4.413634 6 C s
128 3.549155 5 C py 194 -3.467009 8 C s
159 2.929775 6 C s 156 -2.589570 6 C px
257 -2.394022 10 C px 99 -2.375818 4 C py
Vector 287 Occ=0.000000D+00 E= 3.603091D+00
MO Center= 2.1D-01, 1.1D-01, 1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.055923 11 C s 97 -5.145733 4 C s
194 4.713542 8 C s 252 -3.177043 10 C s
99 3.061342 4 C py 283 2.824909 11 C py
155 -2.615332 6 C s 198 -2.325806 8 C s
159 -2.055557 6 C s 257 1.996283 10 C px
Vector 288 Occ=0.000000D+00 E= 3.633852D+00
MO Center= -4.8D-02, 5.5D-01, -7.9D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.042246 8 C s 252 -3.726338 10 C s
155 -2.898873 6 C s 314 2.720635 12 N s
253 -2.146911 10 C px 343 -1.582252 13 O s
159 1.548274 6 C s 256 -1.477468 10 C s
99 1.414009 4 C py 195 -1.412613 8 C px
Vector 289 Occ=0.000000D+00 E= 3.642682D+00
MO Center= 5.0D-01, 7.9D-01, 6.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.897829 6 C s 161 -2.716326 6 C py
198 -2.462076 8 C s 281 2.329192 11 C s
159 2.266036 6 C s 130 2.109924 5 C s
128 2.039683 5 C py 126 -2.022329 5 C s
158 -1.804706 6 C pz 200 -1.792574 8 C py
Vector 290 Occ=0.000000D+00 E= 3.663288D+00
MO Center= 2.0D-01, 2.1D-02, 2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.868067 4 C s 281 -4.708113 11 C s
198 -3.124739 8 C s 99 -2.856355 4 C py
159 -2.309486 6 C s 196 2.253511 8 C py
130 2.234167 5 C s 157 2.023761 6 C py
194 2.025519 8 C s 283 -1.883326 11 C py
Vector 291 Occ=0.000000D+00 E= 3.678276D+00
MO Center= 1.1D-01, 2.6D-01, 2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.423850 10 C s 194 -5.901897 8 C s
281 -5.716880 11 C s 97 4.566880 4 C s
126 -3.339262 5 C s 155 3.207358 6 C s
254 2.411488 10 C py 172 -2.318531 6 C dyy
122 2.220546 5 C s 389 -2.138464 15 H s
Vector 292 Occ=0.000000D+00 E= 3.695443D+00
MO Center= 2.6D-01, 4.5D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.971641 11 C s 176 -2.713910 7 H s
254 -2.707655 10 C py 253 2.242023 10 C px
314 -2.245399 12 N s 151 2.228296 6 C s
310 -2.179943 12 N s 122 -2.158826 5 C s
389 2.063160 15 H s 169 1.936625 6 C dxx
Vector 293 Occ=0.000000D+00 E= 3.730847D+00
MO Center= 4.2D-01, 3.1D-01, 3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.951481 4 C s 281 -4.628739 11 C s
252 4.135121 10 C s 159 -3.504199 6 C s
283 -3.477030 11 C py 126 -3.335967 5 C s
256 2.875774 10 C s 155 2.819180 6 C s
267 2.650976 10 C dxy 99 -2.580243 4 C py
Vector 294 Occ=0.000000D+00 E= 3.794106D+00
MO Center= -1.1D-01, 4.7D-01, 1.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.989458 15 H s 256 3.890366 10 C s
159 -3.607396 6 C s 143 -3.343395 5 C dyy
161 3.206785 6 C py 200 3.169529 8 C py
257 3.148677 10 C px 283 -2.502498 11 C py
115 -2.481260 4 C dyz 194 -2.232989 8 C s
Vector 295 Occ=0.000000D+00 E= 3.807815D+00
MO Center= 4.6D-01, 4.2D-02, 4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.609641 4 C s 194 -4.366411 8 C s
283 -4.017486 11 C py 99 -3.352510 4 C py
155 3.220915 6 C s 267 2.821489 10 C dxy
156 -2.460230 6 C px 253 2.397590 10 C px
211 2.288118 8 C dyy 281 -2.225633 11 C s
Vector 296 Occ=0.000000D+00 E= 3.819736D+00
MO Center= -7.8D-02, 5.2D-01, 1.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.525036 11 C s 155 3.076064 6 C s
176 3.028064 7 H s 198 2.938397 8 C s
151 -2.881030 6 C s 252 -2.736707 10 C s
126 -2.603578 5 C s 99 2.321543 4 C py
97 -2.266928 4 C s 130 -2.251886 5 C s
Vector 297 Occ=0.000000D+00 E= 3.860079D+00
MO Center= 2.2D-01, 6.6D-01, 2.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.183714 6 C s 114 -2.605601 4 C dyy
283 2.593665 11 C py 159 -2.502230 6 C s
101 2.391662 4 C s 209 2.084751 8 C dxy
277 2.082427 11 C s 95 2.067272 4 C py
298 2.068059 11 C dyy 72 1.914253 3 O s
Vector 298 Occ=0.000000D+00 E= 3.913510D+00
MO Center= -8.4D-02, 5.4D-01, -6.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.499551 10 C s 281 -8.163744 11 C s
97 6.841000 4 C s 194 -6.564364 8 C s
126 -5.872231 5 C s 155 5.802646 6 C s
159 4.124912 6 C s 254 3.436125 10 C py
101 -3.187694 4 C s 128 2.764392 5 C py
Vector 299 Occ=0.000000D+00 E= 3.923352D+00
MO Center= 3.0D-01, -3.6D-01, 5.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.525683 10 C s 281 -4.543561 11 C s
126 -4.228722 5 C s 194 -3.717029 8 C s
97 3.650452 4 C s 254 2.498752 10 C py
314 2.184675 12 N s 198 1.982435 8 C s
389 -1.982389 15 H s 143 1.928426 5 C dyy
Vector 300 Occ=0.000000D+00 E= 3.952785D+00
MO Center= 1.0D+00, 1.5D+00, 1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.302770 8 C s 130 -2.727999 5 C s
101 2.194502 4 C s 126 2.087742 5 C s
159 -1.753978 6 C s 100 -1.598602 4 C pz
43 -1.542049 2 N s 257 -1.155153 10 C px
283 -1.139087 11 C py 98 -1.110811 4 C px
Vector 301 Occ=0.000000D+00 E= 3.965922D+00
MO Center= 7.3D-01, 5.0D-01, 7.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 -4.749955 6 C dxy 155 4.709807 6 C s
176 4.724464 7 H s 281 -4.066783 11 C s
171 -3.615523 6 C dxz 254 2.644749 10 C py
126 -2.533849 5 C s 161 -2.384720 6 C py
209 -2.383739 8 C dxy 173 -2.245906 6 C dyz
Vector 302 Occ=0.000000D+00 E= 3.982351D+00
MO Center= 2.3D-01, 7.2D-01, 3.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.817577 5 C s 97 -6.898278 4 C s
155 -6.009547 6 C s 281 5.790125 11 C s
122 -5.113894 5 C s 143 -4.682999 5 C dyy
389 4.569347 15 H s 151 3.552622 6 C s
176 -3.527851 7 H s 252 -3.212208 10 C s
Vector 303 Occ=0.000000D+00 E= 4.005698D+00
MO Center= 9.0D-01, 1.8D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.604904 6 C s 155 3.466040 6 C s
126 -2.912019 5 C s 194 -2.735486 8 C s
281 -2.250961 11 C s 101 -2.098070 4 C s
252 2.000915 10 C s 97 1.814938 4 C s
170 1.712314 6 C dxy 209 1.681622 8 C dxy
Vector 304 Occ=0.000000D+00 E= 4.077160D+00
MO Center= 4.7D-01, 1.7D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.120654 4 C s 298 -4.001918 11 C dyy
97 -3.835995 4 C s 277 -3.467626 11 C s
151 3.109096 6 C s 281 3.098871 11 C s
114 2.811718 4 C dyy 172 2.632368 6 C dyy
198 2.613712 8 C s 176 -2.549429 7 H s
Vector 305 Occ=0.000000D+00 E= 4.128740D+00
MO Center= 8.5D-01, 4.2D-01, 7.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.974312 15 H s 252 -2.706629 10 C s
143 -2.602976 5 C dyy 209 2.440990 8 C dxy
171 2.381063 6 C dxz 170 2.237127 6 C dxy
176 -2.226810 7 H s 159 2.179496 6 C s
97 2.004433 4 C s 223 -1.864937 9 O s
Vector 306 Occ=0.000000D+00 E= 4.154140D+00
MO Center= 6.6D-01, 1.1D+00, 7.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.521238 4 C s 126 -3.468042 5 C s
256 3.234533 10 C s 252 -2.736078 10 C s
194 2.416087 8 C s 200 2.319715 8 C py
257 2.300938 10 C px 161 2.250758 6 C py
281 -2.043421 11 C s 93 -1.870743 4 C s
Vector 307 Occ=0.000000D+00 E= 4.216684D+00
MO Center= 9.9D-01, 1.6D+00, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.731753 6 C s 159 -5.813440 6 C s
126 -4.561330 5 C s 127 -4.581548 5 C px
157 4.531524 6 C py 198 -4.055004 8 C s
156 -3.699885 6 C px 99 -3.583936 4 C py
101 3.571833 4 C s 129 -3.275129 5 C pz
Vector 308 Occ=0.000000D+00 E= 4.253238D+00
MO Center= 1.0D+00, 5.7D-01, 9.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.278615 7 H s 159 3.853738 6 C s
171 -3.337395 6 C dxz 252 2.906354 10 C s
101 -2.859782 4 C s 155 -2.716628 6 C s
389 -2.684641 15 H s 194 2.429110 8 C s
281 -2.422425 11 C s 143 2.327902 5 C dyy
Vector 309 Occ=0.000000D+00 E= 4.308923D+00
MO Center= 1.3D-01, 5.5D-01, 2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 4.063142 11 C dyy 115 -3.391756 4 C dyz
209 3.016793 8 C dxy 170 2.866356 6 C dxy
281 2.869545 11 C s 151 -2.694967 6 C s
172 -2.642686 6 C dyy 277 2.616596 11 C s
198 2.590468 8 C s 266 -2.574695 10 C dxx
Vector 310 Occ=0.000000D+00 E= 4.400647D+00
MO Center= -5.5D-01, -9.8D-01, -8.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.237409 11 C py 99 2.806140 4 C py
198 -2.488402 8 C s 97 -2.137514 4 C s
253 -1.825148 10 C px 281 1.673606 11 C s
101 -1.614523 4 C s 343 1.562411 13 O s
130 1.528031 5 C s 317 -1.480590 12 N pz
Vector 311 Occ=0.000000D+00 E= 4.436981D+00
MO Center= -7.8D-01, 6.9D-01, -8.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.748480 6 C s 101 -6.695364 4 C s
103 -3.421836 4 C py 131 -3.201437 5 C px
72 -2.712845 3 O s 104 -2.642627 4 C pz
45 2.490934 2 N py 133 -2.216871 5 C pz
130 -2.061538 5 C s 160 -1.988535 6 C px
Vector 312 Occ=0.000000D+00 E= 4.523974D+00
MO Center= -2.7D-02, 5.0D-01, 9.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.636384 11 C s 126 3.424620 5 C s
97 2.482749 4 C s 277 1.588227 11 C s
93 -1.276887 4 C s 223 1.218264 9 O s
132 1.153284 5 C py 249 1.154105 10 C px
176 -1.105764 7 H s 122 -1.020126 5 C s
Vector 313 Occ=0.000000D+00 E= 4.609036D+00
MO Center= -2.0D-01, -9.4D-01, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.885208 4 C s 198 2.663305 8 C s
389 -2.594021 15 H s 143 2.215371 5 C dyy
159 -1.967823 6 C s 97 1.955782 4 C s
176 1.954808 7 H s 103 1.816483 4 C py
252 -1.768329 10 C s 133 1.619155 5 C pz
Vector 314 Occ=0.000000D+00 E= 4.691372D+00
MO Center= -6.4D-01, 1.5D+00, -8.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.282674 2 N s 126 -2.020800 5 C s
252 1.873991 10 C s 101 1.810887 4 C s
122 1.662139 5 C s 114 -1.626157 4 C dyy
248 -1.612930 10 C s 93 -1.541627 4 C s
159 -1.391124 6 C s 298 1.374797 11 C dyy
Vector 315 Occ=0.000000D+00 E= 4.749138D+00
MO Center= 1.2D-01, -2.8D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.593413 15 H s 176 -3.132825 7 H s
143 -2.909649 5 C dyy 97 -2.541368 4 C s
171 2.304399 6 C dxz 310 -2.082928 12 N s
93 2.003171 4 C s 159 -1.703479 6 C s
144 -1.677335 5 C dyz 101 1.660922 4 C s
Vector 316 Occ=0.000000D+00 E= 4.804804D+00
MO Center= -4.9D-01, 1.3D+00, -5.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.157789 6 C s 126 2.135001 5 C s
256 -1.566515 10 C s 298 -1.219756 11 C dyy
257 -1.084435 10 C px 48 1.049576 2 N dxy
283 -1.042125 11 C py 54 -0.998053 2 N dxy
99 -0.976414 4 C py 132 0.971457 5 C py
Vector 317 Occ=0.000000D+00 E= 4.828678D+00
MO Center= 8.6D-01, 5.6D-01, 1.0D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.270507 6 C s 194 1.652626 8 C s
389 1.442977 15 H s 177 -1.334702 7 H s
160 1.287303 6 C px 130 1.261991 5 C s
126 1.211746 5 C s 176 -1.201986 7 H s
200 -1.183023 8 C py 201 -1.171394 8 C pz
Vector 318 Occ=0.000000D+00 E= 4.853578D+00
MO Center= -2.4D-01, -5.9D-01, 2.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.619954 10 C s 256 2.376777 10 C s
281 -2.150881 11 C s 200 1.694542 8 C py
257 1.626124 10 C px 159 -1.554964 6 C s
283 1.357663 11 C py 310 -1.363218 12 N s
161 1.221852 6 C py 143 -1.111306 5 C dyy
Vector 319 Occ=0.000000D+00 E= 4.863957D+00
MO Center= -7.5D-01, 1.2D+00, -9.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.884343 10 C s 281 -2.375816 11 C s
126 -2.062761 5 C s 155 1.505966 6 C s
310 -1.495097 12 N s 39 1.228533 2 N s
97 1.182167 4 C s 389 -1.112632 15 H s
128 1.054682 5 C py 122 1.012267 5 C s
Vector 320 Occ=0.000000D+00 E= 4.897884D+00
MO Center= -4.2D-01, -1.6D+00, 1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.043576 11 C s 97 -3.283693 4 C s
252 -2.991993 10 C s 155 -2.534791 6 C s
126 1.731896 5 C s 254 -1.544170 10 C py
223 1.414994 9 O s 198 1.269246 8 C s
196 1.216079 8 C py 253 1.191535 10 C px
Vector 321 Occ=0.000000D+00 E= 4.995134D+00
MO Center= -4.8D-01, 5.7D-01, -4.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.284398 3 O s 310 2.236828 12 N s
45 -1.704236 2 N py 14 -1.626725 1 O s
281 -1.358477 11 C s 95 1.346060 4 C py
298 1.350415 11 C dyy 97 1.112764 4 C s
277 1.115494 11 C s 268 -1.089577 10 C dxz
Vector 322 Occ=0.000000D+00 E= 5.001081D+00
MO Center= -1.9D-01, -1.7D+00, 4.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.013739 13 O s 372 -2.151337 14 O s
317 -1.964567 12 N pz 315 -1.895125 12 N px
310 -1.459488 12 N s 314 -1.445261 12 N s
256 1.412778 10 C s 259 1.341126 10 C pz
97 1.234320 4 C s 328 -1.181725 12 N dyz
Vector 323 Occ=0.000000D+00 E= 5.021896D+00
MO Center= -5.4D-01, 1.4D+00, -9.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.395218 8 C s 343 -1.555757 13 O s
14 -1.519611 1 O s 130 -1.524172 5 C s
97 -1.394669 4 C s 317 1.159105 12 N pz
372 1.098250 14 O s 159 1.005840 6 C s
257 -0.987352 10 C px 315 0.962950 12 N px
Vector 324 Occ=0.000000D+00 E= 5.043070D+00
MO Center= -1.1D+00, 2.1D+00, -1.7D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 1.598849 10 C s 155 1.153860 6 C s
281 -1.155789 11 C s 7 -1.021332 1 O px
161 -1.021940 6 C py 126 -0.968820 5 C s
131 0.942560 5 C px 65 -0.912259 3 O px
44 0.893846 2 N px 104 0.872170 4 C pz
Vector 325 Occ=0.000000D+00 E= 5.045340D+00
MO Center= -4.5D-01, -8.9D-01, -7.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -5.084922 10 C s 198 4.790230 8 C s
257 -4.035135 10 C px 259 -3.524309 10 C pz
372 2.905246 14 O s 159 2.832332 6 C s
315 2.836153 12 N px 72 2.681867 3 O s
45 -2.581362 2 N py 14 -2.489269 1 O s
Vector 326 Occ=0.000000D+00 E= 5.056245D+00
MO Center= -6.5D-01, -6.0D-01, -3.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.265797 6 C s 198 -2.098884 8 C s
200 -1.985590 8 C py 314 1.664557 12 N s
281 -1.655501 11 C s 130 1.443817 5 C s
258 1.255490 10 C py 160 1.216020 6 C px
14 1.193839 1 O s 43 -1.181298 2 N s
Vector 327 Occ=0.000000D+00 E= 5.058248D+00
MO Center= -6.6D-01, -1.9D+00, -3.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.568708 6 C s 256 -2.264112 10 C s
257 -2.012510 10 C px 97 1.653331 4 C s
14 1.570271 1 O s 281 -1.483214 11 C s
200 -1.438875 8 C py 287 1.386269 11 C py
283 -1.371916 11 C py 45 1.340766 2 N py
Vector 328 Occ=0.000000D+00 E= 5.073832D+00
MO Center= -1.6D-01, -6.5D-01, 1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.261021 8 C s 130 -2.200019 5 C s
314 -2.197170 12 N s 43 -2.020339 2 N s
281 -1.918307 11 C s 159 -1.696332 6 C s
101 1.672375 4 C s 97 1.625249 4 C s
194 -1.371240 8 C s 72 1.271656 3 O s
Vector 329 Occ=0.000000D+00 E= 5.088672D+00
MO Center= -4.5D-01, 1.1D+00, -7.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.320104 8 C s 101 3.286902 4 C s
130 -3.287479 5 C s 256 -3.177266 10 C s
257 -2.317629 10 C px 259 -2.119780 10 C pz
43 2.026644 2 N s 57 1.943198 2 N dyz
115 -1.813464 4 C dyz 102 1.731884 4 C px
Vector 330 Occ=0.000000D+00 E= 5.116231D+00
MO Center= 1.3D+00, -8.6D-01, 7.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.591179 6 C s 201 -1.927072 8 C pz
257 -1.725893 10 C px 200 -1.508473 8 C py
256 -1.506456 10 C s 314 -1.439967 12 N s
161 -1.426761 6 C py 198 -1.207987 8 C s
122 -1.167214 5 C s 222 1.168840 9 O pz
Vector 331 Occ=0.000000D+00 E= 5.150715D+00
MO Center= 8.4D-01, 1.3D+00, 9.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.508343 5 C dyy 151 -2.113065 6 C s
169 -1.953489 6 C dxx 171 -1.896521 6 C dxz
122 1.776423 5 C s 314 -1.753366 12 N s
256 1.636126 10 C s 152 1.602980 6 C px
259 1.543663 10 C pz 123 1.461358 5 C px
Vector 332 Occ=0.000000D+00 E= 5.197668D+00
MO Center= -2.8D-01, -1.4D+00, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.233502 12 N s 314 -5.778301 12 N s
281 -3.884548 11 C s 155 3.468426 6 C s
126 -3.230224 5 C s 39 3.016866 2 N s
43 -2.776918 2 N s 194 -2.770739 8 C s
343 2.452847 13 O s 248 -2.293961 10 C s
Vector 333 Occ=0.000000D+00 E= 5.237062D+00
MO Center= -4.9D-01, 1.3D+00, -7.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.397111 2 N s 43 -3.388769 2 N s
281 -3.376427 11 C s 93 -3.271130 4 C s
126 -3.216524 5 C s 114 -2.705890 4 C dyy
252 2.483812 10 C s 100 2.306476 4 C pz
159 2.309249 6 C s 279 2.177363 11 C py
Vector 334 Occ=0.000000D+00 E= 5.356769D+00
MO Center= 5.1D-01, -1.5D+00, 5.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 3.624846 10 C s 200 3.141743 8 C py
159 -2.839017 6 C s 161 2.773975 6 C py
257 2.770975 10 C px 155 2.497336 6 C s
201 1.870003 8 C pz 196 -1.727863 8 C py
126 -1.713267 5 C s 157 -1.688396 6 C py
Vector 335 Occ=0.000000D+00 E= 5.430728D+00
MO Center= -2.6D-01, -1.7D+00, 3.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 2.391682 12 N dxz 198 1.807516 8 C s
312 -1.594348 12 N py 155 -1.512526 6 C s
57 -1.386402 2 N dyz 327 -1.353074 12 N dyy
101 1.279657 4 C s 268 -1.244235 10 C dxz
254 -1.155261 10 C py 194 1.119433 8 C s
Vector 336 Occ=0.000000D+00 E= 5.464731D+00
MO Center= -1.2D-01, 2.5D-01, -3.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.534904 2 N dyz 155 -2.231679 6 C s
126 2.155103 5 C s 267 1.977518 10 C dxy
196 1.960877 8 C py 277 1.626053 11 C s
328 1.624315 12 N dyz 100 -1.533403 4 C pz
270 1.490469 10 C dyz 253 1.403075 10 C px
Vector 337 Occ=0.000000D+00 E= 5.471115D+00
MO Center= -2.1D-01, 2.6D-01, -3.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.743991 11 C py 253 -2.223229 10 C px
57 2.205079 2 N dyz 97 -2.202264 4 C s
99 1.830604 4 C py 281 1.828445 11 C s
114 -1.813062 4 C dyy 161 1.778105 6 C py
267 -1.734815 10 C dxy 279 1.605000 11 C py
Vector 338 Occ=0.000000D+00 E= 5.477443D+00
MO Center= -8.5D-01, 1.3D+00, -1.3D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.653037 4 C dyz 56 -1.872717 2 N dyy
281 -1.841903 11 C s 58 1.782327 2 N dzz
99 -1.351412 4 C py 113 1.273601 4 C dxz
42 1.250791 2 N pz 97 1.180821 4 C s
122 -1.170326 5 C s 8 -1.152473 1 O py
Vector 339 Occ=0.000000D+00 E= 6.340493D+00
MO Center= -5.8D-01, -1.7D+00, 8.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 2.303212 10 C s 310 2.232302 12 N s
198 -2.035907 8 C s 314 -1.889268 12 N s
306 -1.819200 12 N s 326 -1.484619 12 N dxz
329 -1.388438 12 N dzz 324 -1.356694 12 N dxx
257 1.326967 10 C px 259 1.189048 10 C pz
Vector 340 Occ=0.000000D+00 E= 6.348353D+00
MO Center= 8.8D-01, -2.2D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 2.298976 8 C s 176 2.102056 7 H s
209 -2.024428 8 C dxy 171 -1.837483 6 C dxz
208 1.778070 8 C dxx 39 -1.593776 2 N s
191 1.526689 8 C px 220 1.517717 9 O px
169 -1.432498 6 C dxx 122 1.410749 5 C s
Vector 341 Occ=0.000000D+00 E= 6.381256D+00
MO Center= 3.4D-01, 7.6D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.358705 8 C dxy 171 1.614241 6 C dxz
191 -1.608591 8 C px 176 -1.570865 7 H s
115 -1.482592 4 C dyz 66 1.412801 3 O py
56 1.396463 2 N dyy 298 1.373765 11 C dyy
314 1.357987 12 N s 39 -1.311941 2 N s
Vector 342 Occ=0.000000D+00 E= 6.437803D+00
MO Center= -1.1D+00, 2.2D+00, -1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.960927 2 N py 99 -1.636146 4 C py
14 1.623760 1 O s 41 1.514475 2 N py
38 1.504770 2 N pz 9 1.357774 1 O pz
72 -1.346013 3 O s 68 -1.296164 3 O s
10 1.288570 1 O s 66 1.274131 3 O py
Vector 343 Occ=0.000000D+00 E= 6.440239D+00
MO Center= -3.9D-01, -2.7D+00, 6.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 2.038741 12 N pz 343 -1.771634 13 O s
307 1.669257 12 N px 313 1.488096 12 N pz
328 -1.472511 12 N dyz 372 1.442076 14 O s
338 1.391217 13 O pz 368 1.314826 14 O s
325 -1.286525 12 N dxy 339 -1.242098 13 O s
Vector 344 Occ=0.000000D+00 E= 6.727226D+00
MO Center= -1.1D+00, 2.3D+00, -1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.431550 11 C s 19 -1.275277 1 O dxy
78 -0.836346 3 O dxz 159 0.792490 6 C s
126 -0.708326 5 C s 252 -0.677169 10 C s
99 0.658904 4 C py 25 0.619118 1 O dxy
101 -0.567306 4 C s 22 0.548423 1 O dyz
Vector 345 Occ=0.000000D+00 E= 6.740758D+00
MO Center= -3.7D-01, -2.8D+00, 7.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.144948 4 C s 155 1.088475 6 C s
283 -1.069124 11 C py 194 -1.043141 8 C s
256 0.820205 10 C s 351 -0.788518 13 O dyz
347 0.699503 13 O dxx 198 -0.687221 8 C s
252 -0.684859 10 C s 377 -0.686131 14 O dxy
Vector 346 Occ=0.000000D+00 E= 6.755528D+00
MO Center= -9.8D-01, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.979252 3 O dxz 19 0.905004 1 O dxy
39 -0.745799 2 N s 198 0.699258 8 C s
281 0.662011 11 C s 99 0.636992 4 C py
20 -0.622247 1 O dxz 130 -0.623905 5 C s
84 0.508658 3 O dxz 81 0.502620 3 O dzz
Vector 347 Occ=0.000000D+00 E= 6.778824D+00
MO Center= -4.3D-01, -2.6D+00, 4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.928819 4 C s 281 -1.467494 11 C s
283 -1.314312 11 C py 103 1.060931 4 C py
101 0.979483 4 C s 99 -0.872017 4 C py
253 0.821013 10 C px 377 -0.790737 14 O dxy
198 0.659974 8 C s 200 -0.634552 8 C py
Vector 348 Occ=0.000000D+00 E= 6.799599D+00
MO Center= 2.0D+00, -1.3D+00, 9.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.072708 9 O dyz 232 -0.862865 9 O dxy
343 -0.740797 13 O s 236 0.683852 9 O dzz
281 0.649691 11 C s 283 0.647416 11 C py
252 -0.627758 10 C s 99 0.591184 4 C py
241 -0.587989 9 O dyz 97 -0.567777 4 C s
Vector 349 Occ=0.000000D+00 E= 6.819841D+00
MO Center= -9.1D-01, 1.9D+00, -1.4D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.662944 2 N s 101 -1.155441 4 C s
159 1.079711 6 C s 78 -0.948445 3 O dxz
281 -0.951438 11 C s 99 -0.934978 4 C py
314 -0.799796 12 N s 103 -0.776927 4 C py
72 -0.697010 3 O s 132 0.660002 5 C py
Vector 350 Occ=0.000000D+00 E= 6.829001D+00
MO Center= -6.2D-01, -1.6D+00, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.024641 12 N s 194 -1.234158 8 C s
159 1.215759 6 C s 256 -1.179250 10 C s
380 1.005801 14 O dyz 281 -0.895865 11 C s
348 -0.860768 13 O dxy 101 -0.854039 4 C s
254 0.819089 10 C py 343 -0.801625 13 O s
Vector 351 Occ=0.000000D+00 E= 6.836499D+00
MO Center= -7.8D-01, -1.4D+00, -1.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.224463 12 N pz 343 -0.990552 13 O s
99 -0.979235 4 C py 368 0.974157 14 O s
311 0.943866 12 N px 380 -0.941332 14 O dyz
41 0.929426 2 N py 339 -0.926819 13 O s
126 0.888530 5 C s 281 -0.876402 11 C s
Vector 352 Occ=0.000000D+00 E= 6.839851D+00
MO Center= -7.2D-01, 3.0D-01, -8.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.343875 2 N py 256 1.163007 10 C s
68 -1.133149 3 O s 252 1.041177 10 C s
10 0.978479 1 O s 314 -0.888918 12 N s
348 0.890333 13 O dxy 259 0.818018 10 C pz
42 0.780615 2 N pz 368 -0.782432 14 O s
Vector 353 Occ=0.000000D+00 E= 6.861823D+00
MO Center= 2.2D+00, -1.2D+00, 1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.509065 8 C dxy 314 -1.331066 12 N s
212 1.077220 8 C dyz 233 1.065577 9 O dxz
235 1.070746 9 O dyz 170 1.008966 6 C dxy
266 -1.011357 10 C dxx 298 0.972737 11 C dyy
248 -0.952110 10 C s 126 0.911508 5 C s
Vector 354 Occ=0.000000D+00 E= 6.933489D+00
MO Center= -1.0D+00, 2.5D+00, -1.7D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.484483 11 C s 77 1.318016 3 O dxy
99 1.071593 4 C py 126 -1.012426 5 C s
83 -0.953639 3 O dxy 283 0.854456 11 C py
20 0.802228 1 O dxz 54 -0.630378 2 N dxy
26 -0.604469 1 O dxz 80 -0.604618 3 O dyz
Vector 355 Occ=0.000000D+00 E= 6.947918D+00
MO Center= -3.5D-01, -2.8D+00, 7.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.368657 11 C py 97 1.332497 4 C s
253 0.869541 10 C px 194 -0.841451 8 C s
348 0.830807 13 O dxy 252 -0.775149 10 C s
352 0.711134 13 O dzz 99 -0.652868 4 C py
380 0.648426 14 O dyz 155 0.635312 6 C s
Vector 356 Occ=0.000000D+00 E= 6.968994D+00
MO Center= -9.9D-01, 1.6D+00, -1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.627269 4 C s 126 -1.476513 5 C s
281 -1.397735 11 C s 77 1.024304 3 O dxy
252 0.828543 10 C s 159 0.720606 6 C s
83 -0.704626 3 O dxy 155 0.697389 6 C s
19 -0.667022 1 O dxy 20 -0.649750 1 O dxz
Vector 357 Occ=0.000000D+00 E= 6.988098D+00
MO Center= -7.2D-01, -2.1D+00, 1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.194292 11 C s 252 -2.722930 10 C s
155 -1.587420 6 C s 254 -1.496140 10 C py
126 1.483069 5 C s 97 -1.252567 4 C s
253 1.173816 10 C px 196 1.126569 8 C py
282 0.846264 11 C px 283 -0.821092 11 C py
Vector 358 Occ=0.000000D+00 E= 7.032372D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -1.093093 9 O dyz 233 1.048921 9 O dxz
241 0.810824 9 O dyz 239 -0.769508 9 O dxz
231 -0.741405 9 O dxx 254 -0.707834 10 C py
253 -0.697860 10 C px 281 0.669092 11 C s
159 0.662675 6 C s 212 0.561394 8 C dyz
Vector 359 Occ=0.000000D+00 E= 7.040291D+00
MO Center= -1.0D+00, 2.4D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.236717 3 O dyz 155 -1.061096 6 C s
41 -1.017497 2 N py 22 -0.860507 1 O dyz
86 -0.860789 3 O dyz 10 -0.794258 1 O s
99 0.775740 4 C py 68 0.764994 3 O s
42 -0.729530 2 N pz 97 -0.659156 4 C s
Vector 360 Occ=0.000000D+00 E= 7.046700D+00
MO Center= -4.8D-01, -2.8D+00, 5.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.317740 11 C s 97 -1.090621 4 C s
349 -0.951353 13 O dxz 252 -0.930728 10 C s
313 0.875517 12 N pz 378 0.787493 14 O dxz
339 -0.746215 13 O s 368 0.729859 14 O s
377 -0.697484 14 O dxy 194 0.690467 8 C s
Vector 361 Occ=0.000000D+00 E= 7.178051D+00
MO Center= -5.9D-01, -2.1D+00, 3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.581223 12 N s 281 1.525732 11 C s
314 -1.493078 12 N s 312 -1.375724 12 N py
256 1.251226 10 C s 254 -1.063311 10 C py
99 0.987718 4 C py 377 -0.988732 14 O dxy
97 -0.975648 4 C s 383 0.959560 14 O dxy
Vector 362 Occ=0.000000D+00 E= 7.182090D+00
MO Center= -9.9D-01, 1.7D+00, -1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.314358 2 N s 97 -2.317085 4 C s
283 1.835744 11 C py 43 1.642133 2 N s
252 1.539994 10 C s 100 1.516288 4 C pz
42 1.296004 2 N pz 41 -1.191469 2 N py
80 -1.063791 3 O dyz 57 1.013767 2 N dyz
Vector 363 Occ=0.000000D+00 E= 7.275670D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.370180 6 C s 155 -2.018116 6 C s
211 -1.744421 8 C dyy 223 1.584800 9 O s
209 1.345872 8 C dxy 151 1.272790 6 C s
256 -1.265140 10 C s 200 -1.189074 8 C py
210 1.157151 8 C dxz 101 -1.143478 4 C s
Vector 364 Occ=0.000000D+00 E= 7.285787D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.975071 9 O s 252 -4.073684 10 C s
155 -3.000717 6 C s 195 -2.969062 8 C px
208 -2.647364 8 C dxx 194 2.364811 8 C s
224 -2.216677 9 O px 126 2.202798 5 C s
196 2.097430 8 C py 225 1.978286 9 O py
Vector 365 Occ=0.000000D+00 E= 7.382380D+00
MO Center= -9.4D-01, 2.2D+00, -1.5D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.527153 3 O s 10 2.833475 1 O s
43 2.464929 2 N s 198 2.298059 8 C s
256 -2.176532 10 C s 70 -1.733754 3 O py
39 -1.625049 2 N s 281 -1.564298 11 C s
101 1.446139 4 C s 35 -1.395421 2 N s
Vector 366 Occ=0.000000D+00 E= 7.385203D+00
MO Center= -5.3D-01, -2.5D+00, 4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.216495 14 O s 339 3.040451 13 O s
314 2.787304 12 N s 155 2.247026 6 C s
126 -1.942178 5 C s 312 1.872809 12 N py
198 -1.561068 8 C s 194 -1.543705 8 C s
310 -1.435782 12 N s 306 -1.359240 12 N s
Vector 367 Occ=0.000000D+00 E= 7.430906D+00
MO Center= -5.8D-01, -2.1D+00, 3.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.922682 13 O s 368 -3.879270 14 O s
313 -2.660476 12 N pz 311 -2.414390 12 N px
68 1.686227 3 O s 10 -1.270684 1 O s
252 1.212480 10 C s 41 -1.206212 2 N py
342 -1.182710 13 O pz 369 -1.155172 14 O px
Vector 368 Occ=0.000000D+00 E= 7.450513D+00
MO Center= -1.0D+00, 1.6D+00, -1.6D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.070006 1 O s 68 -4.051266 3 O s
41 3.437000 2 N py 99 -3.449603 4 C py
281 -3.073813 11 C s 97 2.601207 4 C s
42 2.587864 2 N pz 283 -2.424610 11 C py
13 1.769049 1 O pz 155 1.738056 6 C s
Vector 369 Occ=0.000000D+00 E= 8.567209D+00
MO Center= -3.9D-01, 1.3D-01, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.401122 11 C s 281 3.444633 11 C s
93 3.340947 4 C s 97 3.356252 4 C s
248 2.850015 10 C s 43 -2.432961 2 N s
252 2.421633 10 C s 289 -2.305913 11 C dxx
294 -2.308651 11 C dzz 292 -2.231629 11 C dyy
Vector 370 Occ=0.000000D+00 E= 8.647757D+00
MO Center= 7.5D-01, 1.2D+00, 9.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.840672 5 C s 151 4.441707 6 C s
155 4.058549 6 C s 126 3.518664 5 C s
159 -2.457741 6 C s 101 2.438902 4 C s
137 -2.148266 5 C dyy 139 -2.142246 5 C dzz
168 -2.147755 6 C dzz 134 -2.130909 5 C dxx
Vector 371 Occ=0.000000D+00 E= 8.798643D+00
MO Center= -4.0D-02, 1.5D-01, 1.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.720492 4 C s 252 -5.716539 10 C s
248 -4.268312 10 C s 93 4.118655 4 C s
314 3.155709 12 N s 43 -2.410976 2 N s
260 2.186050 10 C dxx 265 2.187758 10 C dzz
263 2.175931 10 C dyy 105 -2.141006 4 C dxx
Vector 372 Occ=0.000000D+00 E= 8.850320D+00
MO Center= 1.4D+00, -3.2D-01, 8.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.598874 8 C s 190 5.729316 8 C s
198 -3.184137 8 C s 202 -2.951400 8 C dxx
205 -2.931079 8 C dyy 207 -2.920151 8 C dzz
159 -2.671025 6 C s 208 -2.645150 8 C dxx
211 -2.534290 8 C dyy 213 -2.536453 8 C dzz
Vector 373 Occ=0.000000D+00 E= 8.948805D+00
MO Center= 7.8D-01, 8.8D-01, 8.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.173501 6 C s 126 -6.431003 5 C s
159 -4.777970 6 C s 194 -3.627596 8 C s
151 3.546123 6 C s 122 -3.293277 5 C s
256 2.439314 10 C s 281 2.340224 11 C s
101 2.245405 4 C s 169 -2.181068 6 C dxx
Vector 374 Occ=0.000000D+00 E= 9.015689D+00
MO Center= -2.2D-01, 2.3D-01, -7.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.390021 11 C s 97 -8.318286 4 C s
252 -6.940384 10 C s 126 4.361256 5 C s
277 3.466313 11 C s 155 -3.340141 6 C s
43 2.931127 2 N s 93 -2.836167 4 C s
248 -2.775314 10 C s 194 2.747116 8 C s
Vector 375 Occ=0.000000D+00 E= 1.270626D+01
MO Center= -7.5D-01, 9.0D-01, -8.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.073187 2 N s 35 5.855681 2 N s
306 -3.605731 12 N s 310 -3.615427 12 N s
47 -2.769579 2 N dxx 50 -2.748894 2 N dyy
52 -2.759717 2 N dzz 198 2.304991 8 C s
53 -2.255944 2 N dxx 56 -2.253367 2 N dyy
Vector 376 Occ=0.000000D+00 E= 1.271730D+01
MO Center= -5.0D-01, -1.1D+00, -3.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.227464 12 N s 306 5.804866 12 N s
39 4.111613 2 N s 35 3.511972 2 N s
318 -2.755784 12 N dxx 321 -2.766803 12 N dyy
323 -2.756982 12 N dzz 256 2.501483 10 C s
324 -2.293136 12 N dxx 327 -2.289830 12 N dyy
Vector 377 Occ=0.000000D+00 E= 1.779199D+01
MO Center= 1.6D-01, -1.1D+00, 8.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.704253 12 N s 223 -4.406891 9 O s
219 -4.176939 9 O s 364 3.949276 14 O s
43 -3.783736 2 N s 368 3.523571 14 O s
335 3.244551 13 O s 339 3.257592 13 O s
6 -2.849664 1 O s 343 -2.762186 13 O s
Vector 378 Occ=0.000000D+00 E= 1.781270D+01
MO Center= 5.8D-01, -1.8D+00, 6.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.089794 12 N s 223 5.101674 9 O s
219 4.762170 9 O s 364 3.934189 14 O s
335 3.799182 13 O s 368 3.772376 14 O s
339 3.480673 13 O s 43 3.254702 2 N s
372 -3.199576 14 O s 343 -3.022823 13 O s
Vector 379 Occ=0.000000D+00 E= 1.783703D+01
MO Center= -1.1D-01, 1.2D+00, -9.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.123654 2 N s 101 -5.176254 4 C s
6 4.792880 1 O s 10 4.641064 1 O s
159 4.411720 6 C s 223 -4.376769 9 O s
64 4.031497 3 O s 219 -4.024561 9 O s
68 3.880425 3 O s 72 -3.831691 3 O s
Vector 380 Occ=0.000000D+00 E= 1.801324D+01
MO Center= -8.3D-01, 7.1D-01, -8.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.335417 3 O s 14 -5.207845 1 O s
68 -5.191031 3 O s 64 -4.555641 3 O s
10 4.452896 1 O s 343 4.302857 13 O s
6 3.913717 1 O s 159 -3.881791 6 C s
372 -3.869985 14 O s 45 -3.713587 2 N py
Vector 381 Occ=0.000000D+00 E= 1.803532D+01
MO Center= -6.5D-01, -9.7D-01, -1.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.671274 13 O s 372 -5.850031 14 O s
339 -5.237319 13 O s 72 -4.998179 3 O s
368 4.617048 14 O s 335 -4.461999 13 O s
14 4.386316 1 O s 364 3.988148 14 O s
68 3.968012 3 O s 198 -3.870398 8 C s
Vector 382 Occ=0.000000D+00 E= 3.489950D+01
MO Center= 7.1D-01, 6.6D-01, 7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.441704 4 C s 159 -4.461325 6 C s
155 4.301698 6 C s 151 3.667443 6 C s
314 -3.510459 12 N s 126 3.385326 5 C s
194 3.311360 8 C s 122 3.153059 5 C s
147 -2.706852 6 C s 43 -2.627709 2 N s
Vector 383 Occ=0.000000D+00 E= 3.563132D+01
MO Center= 2.7D-01, -3.3D-01, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.005222 8 C s 281 -5.018076 11 C s
277 -4.938618 11 C s 252 -3.420927 10 C s
273 3.168082 11 C s 190 2.945115 8 C s
198 -2.733373 8 C s 186 -2.681542 8 C s
211 -2.251835 8 C dyy 208 -2.077266 8 C dxx
Vector 384 Occ=0.000000D+00 E= 3.573047D+01
MO Center= 5.5D-01, 6.2D-01, 5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.996366 8 C s 126 -5.279876 5 C s
198 -4.699136 8 C s 122 -3.901564 5 C s
281 3.283618 11 C s 190 3.056312 8 C s
118 2.967560 5 C s 130 2.950605 5 C s
252 -2.840097 10 C s 159 -2.797533 6 C s
Vector 385 Occ=0.000000D+00 E= 3.586315D+01
MO Center= 8.5D-01, 4.3D-01, 8.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.977861 6 C s 159 -5.448313 6 C s
126 -5.036829 5 C s 252 -4.680520 10 C s
151 3.684064 6 C s 194 -3.428941 8 C s
147 -3.341714 6 C s 248 -3.162751 10 C s
101 2.792682 4 C s 169 -2.667988 6 C dxx
Vector 386 Occ=0.000000D+00 E= 3.613324D+01
MO Center= -1.9D-01, 5.8D-01, -6.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.434916 4 C s 252 -5.107891 10 C s
93 4.830634 4 C s 89 -3.704963 4 C s
248 -3.217859 10 C s 43 -3.197901 2 N s
111 -2.568345 4 C dxx 116 -2.467049 4 C dzz
114 -2.360316 4 C dyy 244 2.340925 10 C s
Vector 387 Occ=0.000000D+00 E= 3.646445D+01
MO Center= 3.1D-03, 3.1D-01, 1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.265353 11 C s 97 -6.844911 4 C s
252 -6.528763 10 C s 126 4.515532 5 C s
248 -3.408485 10 C s 277 3.383806 11 C s
194 3.321239 8 C s 155 -3.156798 6 C s
122 3.072401 5 C s 93 -2.840133 4 C s
Vector 388 Occ=0.000000D+00 E= 5.107753D+01
MO Center= -6.8D-01, 2.9D-01, -6.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.286526 2 N s 310 -5.213418 12 N s
35 4.244654 2 N s 306 -3.528524 12 N s
31 -3.461371 2 N s 198 2.932111 8 C s
302 2.879348 12 N s 256 -2.641058 10 C s
53 -2.115616 2 N dxx 58 -2.095893 2 N dzz
Vector 389 Occ=0.000000D+00 E= 5.116502D+01
MO Center= -5.8D-01, -5.3D-01, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.503669 12 N s 39 5.675089 2 N s
306 4.186213 12 N s 35 3.452956 2 N s
302 -3.466823 12 N s 31 -2.884553 2 N s
256 2.586455 10 C s 327 -2.208663 12 N dyy
324 -2.129418 12 N dxx 329 -2.078424 12 N dzz
Vector 390 Occ=0.000000D+00 E= 6.750514D+01
MO Center= -3.9D-01, -1.5D+00, -3.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.448657 12 N s 368 4.467772 14 O s
43 -3.884465 2 N s 339 3.544208 13 O s
372 -3.553751 14 O s 364 3.331315 14 O s
343 -3.164666 13 O s 223 -2.984076 9 O s
256 -2.770553 10 C s 360 -2.766640 14 O s
Vector 391 Occ=0.000000D+00 E= 6.753803D+01
MO Center= 1.3D+00, -1.4D+00, 7.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.448598 9 O s 314 5.502739 12 N s
219 4.012479 9 O s 43 3.593626 2 N s
198 3.456281 8 C s 215 -3.440488 9 O s
343 -3.016556 13 O s 339 2.959863 13 O s
368 2.568660 14 O s 155 -2.408639 6 C s
Vector 392 Occ=0.000000D+00 E= 6.771826D+01
MO Center= -3.6D-01, 1.1D+00, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.139300 2 N s 101 -5.651941 4 C s
10 4.933446 1 O s 159 4.748259 6 C s
14 -4.120635 1 O s 223 -3.920675 9 O s
72 -3.896028 3 O s 68 3.749952 3 O s
6 3.450478 1 O s 103 -3.286148 4 C py
Vector 393 Occ=0.000000D+00 E= 6.834895D+01
MO Center= -7.3D-01, 3.9D-01, -6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.933278 3 O s 343 5.361578 13 O s
14 -5.306464 1 O s 68 -5.266491 3 O s
159 -4.740421 6 C s 372 -4.709519 14 O s
339 -4.150432 13 O s 10 4.108286 1 O s
45 -4.000998 2 N py 368 3.592433 14 O s
Vector 394 Occ=0.000000D+00 E= 6.846426D+01
MO Center= -6.3D-01, -5.7D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.265758 13 O s 72 -6.250238 3 O s
372 -6.195497 14 O s 14 5.316779 1 O s
339 -5.285004 13 O s 68 4.590254 3 O s
198 -4.403731 8 C s 368 4.421989 14 O s
317 -4.172768 12 N pz 45 4.120669 2 N py
center of mass
--------------
x = -0.01988388 y = -0.03946356 z = -0.03025177
moments of inertia (a.u.)
------------------
3427.329846490968 284.184398106379 -630.880811665416
284.184398106379 1644.559575574281 825.780663105802
-630.880811665416 825.780663105802 3409.101309577234
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.544730 0.047451 0.047451 0.449828
1 0 1 0 1.225250 0.519293 0.519293 0.186665
1 0 0 1 0.828287 0.409904 0.409904 0.008478
2 2 0 0 -55.864916 -235.236178 -235.236178 414.607440
2 1 1 0 2.707851 69.273953 69.273953 -135.840055
2 1 0 1 -3.050982 -163.135170 -163.135170 323.219357
2 0 2 0 -63.184305 -689.037817 -689.037817 1314.891330
2 0 1 1 8.055490 205.785499 205.785499 -403.515509
2 0 0 2 -56.443747 -240.343651 -240.343651 424.243556
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.671740 2.998696 -4.412715 0.000053 0.000027 0.000015
2 N -1.715904 4.002477 -2.589798 0.000058 -0.000041 -0.000075
3 O -1.327919 6.246358 -2.308658 -0.000036 0.000016 0.000005
4 C -0.978833 2.350383 -0.520089 -0.000127 -0.000017 0.000225
5 C 0.676208 3.283690 1.481863 0.000035 -0.000131 0.000014
6 C 2.468651 1.718768 2.353503 -0.000047 0.000054 -0.000224
7 H 3.945111 2.360680 3.613121 0.000004 -0.000012 0.000062
8 C 2.729524 -0.962007 1.504290 0.000014 0.000014 0.000088
9 O 4.482253 -2.271692 2.059346 0.000046 -0.000023 0.000015
10 C 0.343061 -1.962975 0.169396 -0.000114 0.000103 -0.000049
11 C -1.065432 -0.134200 -0.700844 0.000110 0.000009 -0.000056
12 N -0.649601 -4.450559 0.878006 -0.000011 0.000036 -0.000049
13 O 0.318141 -5.501473 2.659336 -0.000001 -0.000056 -0.000009
14 O -2.373927 -5.230859 -0.411184 0.000015 -0.000006 0.000069
15 H 0.609724 5.272360 1.960190 -0.000000 0.000030 -0.000030
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 81.64 |
----------------------------------------
| WALL | 0.04 | 82.22 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -714.57268203 -6.2D-07 0.00008 0.00003 0.00181 0.00823 4115.0
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.21183 -0.00004
2 Stretch 2 3 1.21418 0.00001
3 Stretch 2 4 1.45465 0.00002
4 Stretch 4 5 1.46057 -0.00008
5 Stretch 4 11 1.31906 -0.00005
6 Stretch 5 6 1.34098 -0.00008
7 Stretch 5 15 1.08294 0.00002
8 Stretch 6 7 1.08173 0.00004
9 Stretch 6 8 1.49447 -0.00004
10 Stretch 8 9 1.19451 0.00005
11 Stretch 8 10 1.54090 0.00002
12 Stretch 10 11 1.30543 -0.00008
13 Stretch 10 12 1.46608 0.00003
14 Stretch 12 13 1.20834 0.00002
15 Stretch 12 14 1.21183 -0.00005
16 Bend 1 2 3 126.63956 -0.00001
17 Bend 1 2 4 116.60438 0.00000
18 Bend 2 4 5 120.24320 -0.00002
19 Bend 2 4 11 122.35371 -0.00001
20 Bend 3 2 4 116.75385 0.00001
21 Bend 4 5 6 117.69778 0.00001
22 Bend 4 5 15 118.59707 -0.00002
23 Bend 4 11 10 133.90847 0.00001
24 Bend 5 4 11 114.23495 0.00002
25 Bend 5 6 7 121.93254 -0.00000
26 Bend 5 6 8 123.23732 0.00002
27 Bend 6 5 15 122.86705 0.00000
28 Bend 6 8 9 123.26621 0.00002
29 Bend 6 8 10 112.85782 -0.00004
30 Bend 7 6 8 114.62338 -0.00001
31 Bend 8 10 11 112.01315 -0.00001
32 Bend 8 10 12 119.01543 -0.00001
33 Bend 9 8 10 123.34257 0.00003
34 Bend 10 12 13 117.44629 0.00002
35 Bend 10 12 14 115.57849 0.00002
36 Bend 11 10 12 123.45498 0.00002
37 Bend 13 12 14 126.97521 -0.00004
38 Torsion 1 2 4 5 166.25879 -0.00004
39 Torsion 1 2 4 11 7.54095 -0.00001
40 Torsion 2 4 5 6 -139.96867 0.00004
41 Torsion 2 4 5 15 29.85573 0.00002
42 Torsion 2 4 11 10 144.11873 -0.00002
43 Torsion 3 2 4 5 -14.24602 -0.00003
44 Torsion 3 2 4 11 -172.96386 -0.00000
45 Torsion 4 5 6 7 170.16839 0.00001
46 Torsion 4 5 6 8 -4.32329 -0.00001
47 Torsion 4 11 10 8 -5.97708 -0.00002
48 Torsion 4 11 10 12 147.43152 -0.00002
49 Torsion 5 4 11 10 -15.76873 0.00002
50 Torsion 5 6 8 9 171.38177 0.00001
51 Torsion 5 6 8 10 -16.75341 0.00002
52 Torsion 6 5 4 11 20.38284 0.00000
53 Torsion 6 8 10 11 21.29714 -0.00001
54 Torsion 6 8 10 12 -133.42154 -0.00001
55 Torsion 7 6 5 15 0.81053 0.00003
56 Torsion 7 6 8 9 -3.47688 -0.00001
57 Torsion 7 6 8 10 168.38794 0.00000
58 Torsion 8 6 5 15 -173.68115 0.00001
59 Torsion 8 10 12 13 6.97178 -0.00002
60 Torsion 8 10 12 14 -172.99607 -0.00002
61 Torsion 9 8 10 11 -166.84522 0.00000
62 Torsion 9 8 10 12 38.43611 -0.00000
63 Torsion 11 4 5 15 -169.79276 -0.00001
64 Torsion 11 10 12 13 -144.69792 -0.00001
65 Torsion 11 10 12 14 35.33423 -0.00002
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 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 : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37829E-06
Largest S eigenvalue : 5.55061E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.38D-06 1.65D-06 5.55D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Time after variat. SCF: 4120.0
Time prior to 1st pass: 4120.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250246
Stack Space remaining (MW): 62.26 62256748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -714.5726579791 -1.46D+03 5.99D-05 1.74D-04 4151.8
d= 0,ls=0.0,diis 2 -714.5726831442 -2.52D-05 8.36D-06 3.51D-06 4183.3
d= 0,ls=0.0,diis 3 -714.5726831098 3.44D-08 5.92D-06 6.34D-06 4214.9
Total DFT energy = -714.572683109801
One electron energy = -2462.142353328156
Coulomb energy = 1086.708551830146
Exchange-Corr. energy = -89.071524652855
Nuclear repulsion energy = 749.932643041063
Numeric. integr. density = 92.000005293247
Total iterative time = 94.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.928408D+01
MO Center= -7.0D-01, 3.3D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552765 3 O s 60 0.464464 3 O s
72 -0.049960 3 O s 68 0.037852 3 O s
43 0.036910 2 N s 101 -0.034843 4 C s
159 0.031160 6 C s
Vector 2 Occ=2.000000D+00 E=-1.928224D+01
MO Center= -1.4D+00, 1.6D+00, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552757 1 O s 2 0.464504 1 O s
14 -0.041674 1 O s 10 0.036449 1 O s
43 0.032263 2 N s
Vector 3 Occ=2.000000D+00 E=-1.927796D+01
MO Center= 1.7D-01, -2.9D+00, 1.4D+00, r^2= 1.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552653 13 O s 331 0.464393 13 O s
343 -0.047701 13 O s 339 0.037383 13 O s
314 0.036024 12 N s
Vector 4 Occ=2.000000D+00 E=-1.927790D+01
MO Center= 2.4D+00, -1.2D+00, 1.1D+00, r^2= 1.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552639 9 O s 215 0.464457 9 O s
223 0.037678 9 O s
Vector 5 Occ=2.000000D+00 E=-1.927541D+01
MO Center= -1.3D+00, -2.8D+00, -2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552757 14 O s 360 0.464513 14 O s
372 -0.041726 14 O s 368 0.035711 14 O s
314 0.026688 12 N s
Vector 6 Occ=2.000000D+00 E=-1.467086D+01
MO Center= -9.1D-01, 2.1D+00, -1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559289 2 N s 31 0.459266 2 N s
39 0.043267 2 N s
Vector 7 Occ=2.000000D+00 E=-1.466715D+01
MO Center= -3.4D-01, -2.4D+00, 4.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.559292 12 N s 302 0.459266 12 N s
310 0.042816 12 N s
Vector 8 Occ=2.000000D+00 E=-1.039457D+01
MO Center= 1.4D+00, -5.1D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565139 8 C s 186 0.455170 8 C s
194 0.054962 8 C s 190 0.025057 8 C s
Vector 9 Occ=2.000000D+00 E=-1.035905D+01
MO Center= -5.2D-01, 1.2D+00, -2.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564818 4 C s 89 0.454448 4 C s
97 0.063087 4 C s 93 0.031147 4 C s
Vector 10 Occ=2.000000D+00 E=-1.035374D+01
MO Center= 1.8D-01, -1.0D+00, 8.8D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.564252 10 C s 244 0.454102 10 C s
252 0.053778 10 C s 272 0.031244 11 C s
248 0.030888 10 C s 273 0.025235 11 C s
Vector 11 Occ=2.000000D+00 E=-1.034326D+01
MO Center= -5.6D-01, -7.3D-02, -3.7D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.563829 11 C s 273 0.453872 11 C s
281 0.053882 11 C s 277 0.035577 11 C s
243 -0.031514 10 C s 159 -0.029244 6 C s
244 -0.025331 10 C s
Vector 12 Occ=2.000000D+00 E=-1.032206D+01
MO Center= 3.6D-01, 1.7D+00, 7.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564810 5 C s 118 0.454719 5 C s
126 0.046115 5 C s 122 0.031003 5 C s
198 0.026141 8 C s
Vector 13 Occ=2.000000D+00 E=-1.030768D+01
MO Center= 1.3D+00, 9.1D-01, 1.2D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564796 6 C s 147 0.454769 6 C s
155 0.048980 6 C s 159 -0.037063 6 C s
101 0.029066 4 C s 151 0.028384 6 C s
Vector 14 Occ=2.000000D+00 E=-1.316989D+00
MO Center= -9.8D-01, 2.3D+00, -1.6D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.400574 2 N s 6 0.262825 1 O s
64 0.263829 3 O s 10 0.145577 1 O s
68 0.145349 3 O s 31 -0.140809 2 N s
39 0.123472 2 N s 30 -0.093406 2 N s
2 -0.090178 1 O s 60 -0.090491 3 O s
Vector 15 Occ=2.000000D+00 E=-1.312476D+00
MO Center= -4.3D-01, -2.6D+00, 5.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.402146 12 N s 335 0.268029 13 O s
364 0.260004 14 O s 339 0.144214 13 O s
368 0.141736 14 O s 302 -0.140953 12 N s
310 0.122827 12 N s 301 -0.093509 12 N s
331 -0.091705 13 O s 360 -0.089068 14 O s
Vector 16 Occ=2.000000D+00 E=-1.156751D+00
MO Center= 2.0D+00, -1.0D+00, 9.8D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.472583 9 O s 223 0.298865 9 O s
190 0.222199 8 C s 215 -0.160820 9 O s
214 -0.104357 9 O s 186 -0.097481 8 C s
220 -0.089588 9 O px 194 0.088349 8 C s
191 0.077805 8 C px 364 -0.068953 14 O s
Vector 17 Occ=2.000000D+00 E=-1.139481D+00
MO Center= -1.0D+00, 2.3D+00, -1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.354125 1 O s 64 -0.354964 3 O s
68 -0.242109 3 O s 10 0.239681 1 O s
37 -0.172430 2 N py 2 -0.120134 1 O s
60 0.120525 3 O s 33 -0.118672 2 N py
38 -0.111478 2 N pz 66 0.086751 3 O py
Vector 18 Occ=2.000000D+00 E=-1.134318D+00
MO Center= -4.0D-01, -2.6D+00, 5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.351852 13 O s 364 -0.350738 14 O s
339 0.230310 13 O s 368 -0.227406 14 O s
309 0.162946 12 N pz 307 0.141025 12 N px
331 -0.119004 13 O s 360 0.118595 14 O s
305 0.112438 12 N pz 303 0.097342 12 N px
Vector 19 Occ=2.000000D+00 E=-9.835924D-01
MO Center= -3.7D-02, 4.7D-01, 4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.276335 4 C s 277 0.263677 11 C s
248 0.206865 10 C s 122 0.190888 5 C s
151 0.125619 6 C s 89 -0.100005 4 C s
273 -0.096661 11 C s 190 0.090211 8 C s
223 -0.085925 9 O s 219 -0.082399 9 O s
Vector 20 Occ=2.000000D+00 E=-9.001815D-01
MO Center= -1.5D-01, -2.8D-01, 2.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.320154 10 C s 93 -0.208628 4 C s
122 -0.153551 5 C s 308 0.133858 12 N py
364 -0.117718 14 O s 244 -0.114936 10 C s
306 0.114186 12 N s 314 -0.114137 12 N s
335 -0.107012 13 O s 198 0.095611 8 C s
Vector 21 Occ=2.000000D+00 E=-8.630673D-01
MO Center= 4.0D-01, 1.1D+00, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.319264 6 C s 122 0.218714 5 C s
93 -0.166789 4 C s 277 -0.135886 11 C s
35 -0.126041 2 N s 190 0.120131 8 C s
147 -0.117215 6 C s 6 0.115273 1 O s
155 0.111202 6 C s 43 0.105646 2 N s
Vector 22 Occ=2.000000D+00 E=-7.883227D-01
MO Center= -3.0D-01, -3.4D-01, -2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.256665 11 C s 306 -0.215579 12 N s
250 0.154286 10 C py 335 0.152132 13 O s
35 -0.150055 2 N s 308 -0.142994 12 N py
364 0.137325 14 O s 95 -0.134008 4 C py
339 0.132926 13 O s 314 0.129769 12 N s
Vector 23 Occ=2.000000D+00 E=-7.436993D-01
MO Center= 3.8D-01, 6.9D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.263500 8 C s 122 -0.228539 5 C s
35 0.193227 2 N s 219 -0.147162 9 O s
151 0.136570 6 C s 6 -0.133913 1 O s
223 -0.126246 9 O s 10 -0.114715 1 O s
126 -0.113458 5 C s 64 -0.112877 3 O s
Vector 24 Occ=2.000000D+00 E=-6.737937D-01
MO Center= 2.1D-01, 4.7D-02, 3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.195162 12 N s 248 -0.177861 10 C s
151 0.176334 6 C s 122 -0.171796 5 C s
364 -0.143806 14 O s 256 0.141899 10 C s
368 -0.136864 14 O s 95 -0.134978 4 C py
277 0.131336 11 C s 335 -0.124112 13 O s
Vector 25 Occ=2.000000D+00 E=-6.602852D-01
MO Center= 3.1D-01, 9.2D-02, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.238613 8 C s 277 -0.166024 11 C s
93 0.162211 4 C s 35 -0.154430 2 N s
249 0.146554 10 C px 279 0.135421 11 C py
223 -0.127731 9 O s 219 -0.124495 9 O s
151 -0.121722 6 C s 6 0.119230 1 O s
Vector 26 Occ=2.000000D+00 E=-6.254592D-01
MO Center= -7.1D-01, 1.2D+00, -9.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.217373 3 O s 64 0.201634 3 O s
6 0.191794 1 O s 10 0.188488 1 O s
35 -0.186248 2 N s 38 0.146970 2 N pz
66 0.136490 3 O py 8 -0.130896 1 O py
339 0.128261 13 O s 335 0.126805 13 O s
Vector 27 Occ=2.000000D+00 E=-6.122745D-01
MO Center= -5.2D-01, -1.3D+00, -2.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.202204 14 O s 364 0.196239 14 O s
339 0.148459 13 O s 306 -0.145018 12 N s
367 -0.142482 14 O pz 335 0.139599 13 O s
307 0.131697 12 N px 308 0.131421 12 N py
336 0.129070 13 O px 256 -0.123946 10 C s
Vector 28 Occ=2.000000D+00 E=-6.046171D-01
MO Center= -7.7D-01, 1.4D+00, -1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.273518 2 N px 32 0.173058 2 N px
40 0.168089 2 N px 65 0.149572 3 O px
7 0.148423 1 O px 198 0.136056 8 C s
38 -0.122052 2 N pz 287 0.115483 11 C py
69 0.107948 3 O px 11 0.106552 1 O px
Vector 29 Occ=2.000000D+00 E=-5.991458D-01
MO Center= -3.2D-01, -1.0D+00, 1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.401910 6 C s 101 -0.273203 4 C s
308 -0.190989 12 N py 256 -0.164834 10 C s
252 0.163676 10 C s 103 -0.145765 4 C py
307 0.136519 12 N px 309 -0.134453 12 N pz
36 -0.130843 2 N px 338 -0.126715 13 O pz
Vector 30 Occ=2.000000D+00 E=-5.838625D-01
MO Center= -2.1D-01, 1.8D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.219177 8 C s 309 -0.168066 12 N pz
68 -0.163731 3 O s 10 0.149590 1 O s
37 0.141850 2 N py 64 -0.139346 3 O s
130 -0.139306 5 C s 66 -0.135373 3 O py
6 0.129306 1 O s 339 0.129104 13 O s
Vector 31 Occ=2.000000D+00 E=-5.670469D-01
MO Center= -5.8D-01, -6.7D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.273366 6 C s 339 0.195623 13 O s
101 -0.188678 4 C s 368 -0.186966 14 O s
335 0.166916 13 O s 10 -0.166083 1 O s
364 -0.157272 14 O s 309 -0.149480 12 N pz
68 0.145303 3 O s 66 0.135028 3 O py
Vector 32 Occ=2.000000D+00 E=-5.534872D-01
MO Center= 3.9D-01, -8.6D-02, 4.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.139564 9 O py 124 0.130562 5 C py
307 0.122974 12 N px 159 -0.118988 6 C s
368 0.116001 14 O s 256 0.112687 10 C s
152 0.108800 6 C px 219 -0.108075 9 O s
123 -0.107147 5 C px 10 -0.106546 1 O s
Vector 33 Occ=2.000000D+00 E=-5.493457D-01
MO Center= 8.6D-01, 1.5D-01, 5.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.179986 9 O px 219 0.175508 9 O s
223 0.173595 9 O s 192 0.137380 8 C py
216 0.126169 9 O px 224 0.123119 9 O px
124 -0.118557 5 C py 101 -0.107013 4 C s
190 -0.101112 8 C s 66 0.100382 3 O py
Vector 34 Occ=2.000000D+00 E=-5.101020D-01
MO Center= 1.4D+00, -1.5D-01, 9.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.190019 8 C px 223 -0.169030 9 O s
221 0.166442 9 O py 222 -0.153941 9 O pz
124 -0.127988 5 C py 187 0.124952 8 C px
219 -0.120875 9 O s 154 -0.119398 6 C pz
217 0.115231 9 O py 226 -0.114378 9 O pz
Vector 35 Occ=2.000000D+00 E=-4.906504D-01
MO Center= 1.5D+00, -3.8D-01, 7.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.205361 8 C pz 220 -0.190771 9 O px
222 0.175070 9 O pz 226 0.148370 9 O pz
152 -0.139335 6 C px 224 -0.135931 9 O px
189 0.131879 8 C pz 216 -0.130135 9 O px
197 0.123057 8 C pz 218 0.114793 9 O pz
Vector 36 Occ=2.000000D+00 E=-4.773150D-01
MO Center= 9.2D-01, 1.1D+00, 9.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.166708 7 H s 192 -0.143928 8 C py
389 -0.133366 15 H s 175 0.126885 7 H s
124 -0.123951 5 C py 154 0.118991 6 C pz
256 -0.118416 10 C s 93 0.113857 4 C s
220 -0.109130 9 O px 125 -0.106680 5 C pz
Vector 37 Occ=2.000000D+00 E=-4.290202D-01
MO Center= 3.1D-01, 2.6D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.331566 8 C s 130 -0.217640 5 C s
101 0.187082 4 C s 222 0.185699 9 O pz
94 0.166364 4 C px 159 -0.165062 6 C s
226 0.156059 9 O pz 98 0.154113 4 C px
280 -0.139375 11 C pz 102 0.137323 4 C px
Vector 38 Occ=2.000000D+00 E=-3.771532D-01
MO Center= -4.7D-01, 1.3D+00, -6.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.235250 3 O pz 71 0.216301 3 O pz
63 0.160438 3 O pz 9 0.141489 1 O pz
65 0.142060 3 O px 69 0.129410 3 O px
97 -0.121069 4 C s 280 0.119221 11 C pz
336 0.114446 13 O px 13 0.109754 1 O pz
Vector 39 Occ=2.000000D+00 E=-3.736895D-01
MO Center= 1.1D-01, -1.6D+00, 3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.245507 14 O py 370 0.220430 14 O py
252 -0.215414 10 C s 256 -0.212416 10 C s
159 0.187282 6 C s 221 -0.175214 9 O py
362 0.168563 14 O py 225 -0.153874 9 O py
257 -0.150983 10 C px 281 0.147796 11 C s
Vector 40 Occ=2.000000D+00 E=-3.711959D-01
MO Center= -7.2D-01, 1.7D+00, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.251528 1 O px 11 0.220214 1 O px
65 -0.221174 3 O px 69 -0.197548 3 O px
67 0.180918 3 O pz 3 0.169417 1 O px
71 0.161551 3 O pz 61 -0.148049 3 O px
63 0.122114 3 O pz 283 0.099672 11 C py
Vector 41 Occ=2.000000D+00 E=-3.645166D-01
MO Center= -4.8D-01, -5.9D-01, -1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.163981 14 O pz 336 0.159600 13 O px
281 0.157140 11 C s 371 0.145410 14 O pz
340 0.137152 13 O px 159 0.129057 6 C s
9 -0.126548 1 O pz 337 -0.126932 13 O py
365 -0.126947 14 O px 8 0.117978 1 O py
Vector 42 Occ=2.000000D+00 E=-3.617867D-01
MO Center= -7.2D-01, -5.6D-01, -5.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.309278 8 C s 8 0.206496 1 O py
130 -0.201715 5 C s 337 0.201029 13 O py
12 0.189793 1 O py 341 0.181487 13 O py
365 0.170711 14 O px 9 -0.154863 1 O pz
369 0.145018 14 O px 4 0.140211 1 O py
Vector 43 Occ=2.000000D+00 E=-3.529375D-01
MO Center= -4.6D-01, 2.4D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.236596 3 O pz 71 0.217060 3 O pz
8 0.208391 1 O py 336 -0.205130 13 O px
12 0.180534 1 O py 340 -0.178495 13 O px
63 0.160621 3 O pz 4 0.142306 1 O py
332 -0.139280 13 O px 337 -0.139659 13 O py
Vector 44 Occ=2.000000D+00 E=-3.491592D-01
MO Center= 3.6D-01, -1.4D-01, 2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.184745 9 O py 225 0.163297 9 O py
8 0.140861 1 O py 125 0.139228 5 C pz
154 0.130642 6 C pz 366 0.128835 14 O py
12 0.128008 1 O py 217 0.124538 9 O py
278 0.117104 11 C px 370 0.114202 14 O py
Vector 45 Occ=2.000000D+00 E=-3.406104D-01
MO Center= -4.2D-01, -1.5D+00, 9.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.241784 14 O py 370 0.227775 14 O py
367 -0.194520 14 O pz 371 -0.170181 14 O pz
256 -0.164282 10 C s 362 0.162995 14 O py
257 -0.159438 10 C px 341 -0.133407 13 O py
363 -0.132498 14 O pz 337 -0.128209 13 O py
Vector 46 Occ=2.000000D+00 E=-3.112048D-01
MO Center= 4.6D-01, -6.5D-02, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.188618 9 O pz 226 0.167840 9 O pz
94 -0.155002 4 C px 278 -0.149329 11 C px
249 0.134879 10 C px 218 0.127431 9 O pz
98 -0.124055 4 C px 282 -0.119339 11 C px
96 0.116009 4 C pz 100 0.111586 4 C pz
Vector 47 Occ=0.000000D+00 E=-1.927877D-01
MO Center= 7.9D-02, 2.8D-02, 1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.262740 6 C s 314 -0.234981 12 N s
278 -0.196592 11 C px 101 -0.193392 4 C s
281 0.190792 11 C s 282 -0.189238 11 C px
198 -0.160575 8 C s 280 -0.150411 11 C pz
43 -0.140664 2 N s 284 -0.137503 11 C pz
Vector 48 Occ=0.000000D+00 E=-1.175506D-01
MO Center= -6.2D-01, 5.9D-01, -7.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.352313 6 C s 40 -0.266092 2 N px
36 -0.242490 2 N px 257 -0.242073 10 C px
256 -0.237853 10 C s 11 0.197086 1 O px
69 0.197923 3 O px 284 -0.191136 11 C pz
198 0.188493 8 C s 65 0.177378 3 O px
Vector 49 Occ=0.000000D+00 E=-1.125959D-01
MO Center= 1.9D-01, -5.7D-01, 3.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.490454 8 C s 256 -0.392788 10 C s
159 0.365592 6 C s 130 -0.299582 5 C s
257 -0.230713 10 C px 131 -0.204086 5 C px
259 -0.202772 10 C pz 197 -0.196019 8 C pz
252 -0.189861 10 C s 129 0.172058 5 C pz
Vector 50 Occ=0.000000D+00 E=-4.513155D-02
MO Center= 6.6D-02, -5.1D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.277321 5 C px 255 -0.278696 10 C pz
259 -0.269523 10 C pz 43 0.240307 2 N s
133 -0.236792 5 C pz 159 0.229988 6 C s
162 0.223593 6 C pz 127 0.221152 5 C px
104 0.216138 4 C pz 311 -0.216106 12 N px
Vector 51 Occ=0.000000D+00 E=-3.559119D-02
MO Center= 3.9D-01, 6.2D-01, 2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.371665 8 C s 101 1.049767 4 C s
159 -0.962253 6 C s 130 -0.891135 5 C s
102 0.719317 4 C px 259 -0.685020 10 C pz
256 -0.649255 10 C s 314 0.616361 12 N s
257 -0.467573 10 C px 178 0.456235 7 H s
Vector 52 Occ=0.000000D+00 E=-1.052301D-02
MO Center= 1.0D+00, 2.3D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.367143 15 H s 178 1.964443 7 H s
132 -1.759251 5 C py 43 -1.384556 2 N s
160 -1.045994 6 C px 104 -0.972738 4 C pz
103 0.942511 4 C py 162 -0.929463 6 C pz
102 -0.781027 4 C px 130 -0.698153 5 C s
Vector 53 Occ=0.000000D+00 E= 1.510925D-02
MO Center= 6.1D-01, 7.5D-01, 5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.506468 2 N s 101 -2.423989 4 C s
103 -2.413778 4 C py 314 2.192891 12 N s
178 2.104556 7 H s 130 -1.907879 5 C s
104 1.340927 4 C pz 285 -1.269739 11 C s
72 -1.114802 3 O s 257 1.114066 10 C px
Vector 54 Occ=0.000000D+00 E= 1.682593D-02
MO Center= 8.7D-01, 8.5D-01, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.279202 6 C s 101 -3.794837 4 C s
391 -2.935688 15 H s 178 2.816841 7 H s
103 -2.801339 4 C py 132 2.760322 5 C py
314 -2.122018 12 N s 160 -2.015854 6 C px
43 1.881135 2 N s 162 -1.886242 6 C pz
Vector 55 Occ=0.000000D+00 E= 2.610647D-02
MO Center= 6.5D-01, 1.2D+00, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -3.584664 15 H s 178 3.469616 7 H s
159 3.136676 6 C s 132 2.704912 5 C py
256 -2.549940 10 C s 257 -2.381551 10 C px
198 2.338371 8 C s 160 -2.238904 6 C px
43 -1.513179 2 N s 161 -1.509330 6 C py
Vector 56 Occ=0.000000D+00 E= 3.846564D-02
MO Center= 3.4D-01, 8.5D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.546163 5 C pz 161 -1.410154 6 C py
199 -1.293925 8 C px 256 -1.251725 10 C s
101 1.232147 4 C s 257 -1.158999 10 C px
198 1.069916 8 C s 14 0.954506 1 O s
72 0.835251 3 O s 372 -0.778517 14 O s
Vector 57 Occ=0.000000D+00 E= 5.405645D-02
MO Center= 3.1D-02, -1.7D-01, 4.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.112458 8 C s 130 -9.071286 5 C s
258 -4.756313 10 C py 256 -3.463771 10 C s
103 -3.414868 4 C py 104 3.313310 4 C pz
287 3.319255 11 C py 43 3.128106 2 N s
161 3.031145 6 C py 102 2.764071 4 C px
Vector 58 Occ=0.000000D+00 E= 5.522907D-02
MO Center= -6.1D-01, 1.7D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.181572 6 C s 178 -2.362563 7 H s
43 -2.269894 2 N s 101 -2.018644 4 C s
14 1.999375 1 O s 391 1.897829 15 H s
199 1.616987 8 C px 161 1.589480 6 C py
131 -1.547635 5 C px 314 -1.532952 12 N s
Vector 59 Occ=0.000000D+00 E= 6.502180D-02
MO Center= 1.5D+00, 3.3D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.602458 4 C s 159 -10.202039 6 C s
198 7.610527 8 C s 133 4.053502 5 C pz
104 3.895155 4 C pz 131 3.877081 5 C px
199 -3.619925 8 C px 102 3.532969 4 C px
314 -3.161070 12 N s 130 -3.126611 5 C s
Vector 60 Occ=0.000000D+00 E= 7.125474D-02
MO Center= 3.7D-01, 4.3D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.367393 8 C s 256 -7.321421 10 C s
130 -6.887189 5 C s 259 -5.004203 10 C pz
257 -4.448951 10 C px 287 3.782687 11 C py
101 3.499209 4 C s 199 -2.803932 8 C px
285 -2.540810 11 C s 102 2.500770 4 C px
Vector 61 Occ=0.000000D+00 E= 7.932218D-02
MO Center= 4.5D-01, 6.5D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.500648 6 C s 43 3.249160 2 N s
256 2.772861 10 C s 161 2.350185 6 C py
201 2.327475 8 C pz 200 2.095265 8 C py
102 2.076545 4 C px 257 2.068368 10 C px
72 -1.851671 3 O s 14 -1.781061 1 O s
Vector 62 Occ=0.000000D+00 E= 9.871173D-02
MO Center= 2.0D-01, 1.1D+00, 5.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.220693 6 C s 132 6.397192 5 C py
391 -5.962812 15 H s 257 -4.568061 10 C px
314 -4.367456 12 N s 287 3.683024 11 C py
201 -3.175687 8 C pz 160 3.008288 6 C px
199 -2.943026 8 C px 286 2.934927 11 C px
Vector 63 Occ=0.000000D+00 E= 1.003095D-01
MO Center= 9.3D-01, 1.0D+00, 6.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.386286 6 C s 256 -8.116185 10 C s
200 -6.379880 8 C py 257 -6.042479 10 C px
178 5.184403 7 H s 104 -4.137100 4 C pz
259 -4.138629 10 C pz 43 -3.966973 2 N s
162 -3.797933 6 C pz 287 3.671627 11 C py
Vector 64 Occ=0.000000D+00 E= 1.030215D-01
MO Center= 1.0D+00, 6.7D-01, 7.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.623546 4 C s 178 -3.336146 7 H s
198 3.258615 8 C s 133 3.002390 5 C pz
131 2.779985 5 C px 200 -2.723756 8 C py
391 -2.429125 15 H s 287 2.073903 11 C py
227 -1.930721 9 O s 259 1.679256 10 C pz
Vector 65 Occ=0.000000D+00 E= 1.125088D-01
MO Center= -9.7D-02, -4.3D-01, 8.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.599816 6 C s 101 -8.327705 4 C s
198 -6.988249 8 C s 103 -5.071616 4 C py
43 4.579941 2 N s 102 -3.876136 4 C px
130 3.865824 5 C s 200 -3.595106 8 C py
372 3.242131 14 O s 133 -3.148487 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.193049D-01
MO Center= 5.9D-01, 5.7D-01, 7.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -11.494014 10 C s 198 11.369233 8 C s
259 -8.547224 10 C pz 314 7.578897 12 N s
257 -7.005806 10 C px 133 5.594758 5 C pz
162 -5.262027 6 C pz 199 -5.161804 8 C px
200 -5.185670 8 C py 287 5.179748 11 C py
Vector 67 Occ=0.000000D+00 E= 1.221670D-01
MO Center= 3.5D-01, 4.0D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.095509 10 C px 256 3.890098 10 C s
178 -3.807685 7 H s 132 -3.522327 5 C py
259 3.436960 10 C pz 161 2.997932 6 C py
200 2.994298 8 C py 314 -2.944285 12 N s
288 -2.770744 11 C pz 343 2.637274 13 O s
Vector 68 Occ=0.000000D+00 E= 1.248269D-01
MO Center= 3.1D-02, 4.0D-01, 8.0D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.361255 4 C s 198 8.815873 8 C s
256 -7.898525 10 C s 259 -7.125550 10 C pz
102 5.157891 4 C px 103 5.173376 4 C py
131 4.999429 5 C px 200 -4.505934 8 C py
130 -4.119501 5 C s 257 -4.022128 10 C px
Vector 69 Occ=0.000000D+00 E= 1.300753D-01
MO Center= 3.8D-01, 4.0D-01, 6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -18.128430 8 C s 159 17.059930 6 C s
101 -14.759609 4 C s 130 12.932820 5 C s
103 -8.753971 4 C py 43 8.592550 2 N s
314 -7.094158 12 N s 258 -5.178891 10 C py
133 -4.617478 5 C pz 131 -4.349899 5 C px
Vector 70 Occ=0.000000D+00 E= 1.332932D-01
MO Center= 8.5D-01, 1.7D+00, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.938713 6 C s 132 11.886861 5 C py
101 -10.363326 4 C s 391 -9.227889 15 H s
160 -8.789972 6 C px 178 8.131720 7 H s
102 -5.764104 4 C px 256 -5.453718 10 C s
103 -5.149086 4 C py 257 -5.152863 10 C px
Vector 71 Occ=0.000000D+00 E= 1.347788D-01
MO Center= 2.3D-01, 3.7D-02, 3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 6.032428 6 C py 198 4.816003 8 C s
130 -4.732127 5 C s 43 4.370992 2 N s
160 -3.538531 6 C px 201 3.463123 8 C pz
199 3.434861 8 C px 286 3.270369 11 C px
101 -3.046715 4 C s 72 -2.981310 3 O s
Vector 72 Occ=0.000000D+00 E= 1.455581D-01
MO Center= 1.5D-01, 2.4D-01, 6.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.671475 6 C s 256 -15.358435 10 C s
101 -14.575128 4 C s 198 8.084795 8 C s
314 6.985344 12 N s 257 -6.826866 10 C px
200 -6.608313 8 C py 130 -5.953047 5 C s
131 -5.465783 5 C px 285 -4.955166 11 C s
Vector 73 Occ=0.000000D+00 E= 1.545149D-01
MO Center= 2.3D-01, 6.5D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.213994 6 C s 256 -16.939549 10 C s
198 15.326601 8 C s 200 -10.950827 8 C py
257 -9.220760 10 C px 199 -8.826874 8 C px
130 -7.247739 5 C s 201 -6.750612 8 C pz
131 -5.596482 5 C px 101 -5.066794 4 C s
Vector 74 Occ=0.000000D+00 E= 1.603317D-01
MO Center= 2.6D-01, 4.5D-01, -3.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.308472 6 C s 200 -9.847499 8 C py
256 -9.099128 10 C s 257 -8.791839 10 C px
201 -7.558553 8 C pz 72 6.034541 3 O s
45 -5.342262 2 N py 161 -5.195734 6 C py
104 4.995321 4 C pz 130 4.160524 5 C s
Vector 75 Occ=0.000000D+00 E= 1.646372D-01
MO Center= 2.1D-02, -3.7D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.520213 10 C s 159 -10.075769 6 C s
198 -8.966313 8 C s 199 8.619559 8 C px
200 8.363935 8 C py 43 -7.041764 2 N s
314 -6.824686 12 N s 285 6.188016 11 C s
372 5.616416 14 O s 161 5.400119 6 C py
Vector 76 Occ=0.000000D+00 E= 1.697931D-01
MO Center= -2.1D-01, 5.6D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.500045 4 C s 43 19.172754 2 N s
103 -17.173318 4 C py 257 17.255979 10 C px
198 -15.216272 8 C s 256 13.396477 10 C s
259 11.124453 10 C pz 133 -10.942628 5 C pz
131 -10.381569 5 C px 200 9.406807 8 C py
Vector 77 Occ=0.000000D+00 E= 1.760325D-01
MO Center= -1.6D-01, -1.4D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.953343 6 C s 101 -17.865989 4 C s
104 -12.661915 4 C pz 314 -12.679825 12 N s
131 -12.428350 5 C px 43 -9.704834 2 N s
133 -8.970519 5 C pz 160 -7.923071 6 C px
161 7.333666 6 C py 258 -6.250062 10 C py
Vector 78 Occ=0.000000D+00 E= 1.832981D-01
MO Center= -3.6D-01, -7.7D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 49.742343 8 C s 130 -34.297840 5 C s
256 -18.056448 10 C s 257 -12.974364 10 C px
104 12.653136 4 C pz 43 11.828104 2 N s
259 -11.276824 10 C pz 101 10.091725 4 C s
287 8.613676 11 C py 285 -8.394354 11 C s
Vector 79 Occ=0.000000D+00 E= 1.868164D-01
MO Center= 1.4D-01, -4.2D-02, -2.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 31.565064 8 C s 130 -23.497428 5 C s
314 -15.605022 12 N s 101 13.779332 4 C s
258 -13.294151 10 C py 159 -12.484919 6 C s
287 9.769726 11 C py 257 -7.937484 10 C px
104 6.698696 4 C pz 343 6.493771 13 O s
Vector 80 Occ=0.000000D+00 E= 1.924856D-01
MO Center= 3.6D-01, 2.9D-01, 4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 63.857641 6 C s 101 -48.794736 4 C s
131 -24.629314 5 C px 103 -20.381432 4 C py
104 -19.640731 4 C pz 133 -16.404138 5 C pz
161 15.411822 6 C py 160 -14.868480 6 C px
256 -14.417972 10 C s 130 -14.067330 5 C s
Vector 81 Occ=0.000000D+00 E= 1.992633D-01
MO Center= 3.0D-02, 3.6D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.614716 8 C s 130 -20.127516 5 C s
161 18.212170 6 C py 101 -14.471049 4 C s
133 -13.431757 5 C pz 159 13.243060 6 C s
131 -13.131315 5 C px 160 -10.178592 6 C px
200 9.258991 8 C py 103 -7.092437 4 C py
Vector 82 Occ=0.000000D+00 E= 2.005295D-01
MO Center= 1.2D-01, 5.7D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 38.539913 6 C s 198 29.578807 8 C s
130 -18.666732 5 C s 101 -17.298026 4 C s
256 -16.189636 10 C s 257 -13.854290 10 C px
131 -13.256025 5 C px 161 9.913697 6 C py
133 -9.476306 5 C pz 259 -8.847286 10 C pz
Vector 83 Occ=0.000000D+00 E= 2.058270D-01
MO Center= 9.3D-01, 9.0D-03, 4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 39.824122 6 C py 130 -30.404455 5 C s
198 30.473290 8 C s 200 28.080667 8 C py
256 27.466685 10 C s 257 22.331497 10 C px
131 -19.412235 5 C px 159 -17.712935 6 C s
133 -17.459256 5 C pz 160 -17.487611 6 C px
Vector 84 Occ=0.000000D+00 E= 2.100067D-01
MO Center= -7.2D-01, 3.3D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.250625 8 C s 130 -18.356953 5 C s
161 15.263770 6 C py 131 -11.125100 5 C px
43 10.633719 2 N s 200 8.246476 8 C py
101 -7.444217 4 C s 201 6.810707 8 C pz
259 -6.040487 10 C pz 160 -5.803480 6 C px
Vector 85 Occ=0.000000D+00 E= 2.208620D-01
MO Center= 3.9D-02, -9.3D-01, 9.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 21.629845 10 C s 257 16.405015 10 C px
259 13.761392 10 C pz 314 -12.007570 12 N s
161 11.665976 6 C py 200 10.948567 8 C py
103 -8.552415 4 C py 343 8.193243 13 O s
315 -7.714523 12 N px 159 -7.424343 6 C s
Vector 86 Occ=0.000000D+00 E= 2.337057D-01
MO Center= -2.3D-01, -3.1D-03, 4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.006709 6 C s 101 -21.772523 4 C s
256 -13.758714 10 C s 198 -13.230390 8 C s
130 11.166091 5 C s 257 -9.751497 10 C px
200 -9.679105 8 C py 161 -9.359432 6 C py
102 -9.092453 4 C px 104 -8.176045 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.445845D-01
MO Center= -6.8D-01, 5.4D-01, -4.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 17.731592 10 C s 161 17.297234 6 C py
131 -14.094850 5 C px 133 -13.957383 5 C pz
101 -13.699191 4 C s 287 -12.594573 11 C py
257 12.407349 10 C px 200 11.969896 8 C py
314 -10.177262 12 N s 199 7.704982 8 C px
Vector 88 Occ=0.000000D+00 E= 2.462845D-01
MO Center= 2.4D-02, 1.0D+00, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -35.817778 6 C s 101 33.397174 4 C s
43 -16.351554 2 N s 131 13.779305 5 C px
133 12.963508 5 C pz 103 11.546456 4 C py
161 -9.327374 6 C py 102 8.099986 4 C px
160 7.812527 6 C px 287 6.503681 11 C py
Vector 89 Occ=0.000000D+00 E= 2.514164D-01
MO Center= -2.2D-01, -1.7D-01, -7.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.530522 6 C s 256 -27.490568 10 C s
198 17.475638 8 C s 101 -16.876845 4 C s
257 -16.560733 10 C px 200 -12.153496 8 C py
287 10.175685 11 C py 132 9.381795 5 C py
130 -9.213317 5 C s 259 -8.623110 10 C pz
Vector 90 Occ=0.000000D+00 E= 2.589256D-01
MO Center= -2.4D-01, 1.2D+00, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.240699 12 N s 132 -10.159509 5 C py
256 -9.751618 10 C s 159 8.987827 6 C s
101 -8.053515 4 C s 391 7.983965 15 H s
43 6.684670 2 N s 198 -6.333687 8 C s
285 -5.966062 11 C s 259 -5.741305 10 C pz
Vector 91 Occ=0.000000D+00 E= 2.673826D-01
MO Center= 1.6D+00, -8.1D-01, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.433966 8 C s 159 15.934261 6 C s
130 -14.989849 5 C s 101 -11.806084 4 C s
161 10.411496 6 C py 131 -10.175830 5 C px
133 -6.840784 5 C pz 259 -6.445431 10 C pz
317 6.337867 12 N pz 256 -6.078330 10 C s
Vector 92 Occ=0.000000D+00 E= 2.760726D-01
MO Center= -3.4D-01, 4.4D-01, -4.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -18.070912 10 C px 256 -17.409547 10 C s
101 17.302553 4 C s 161 -15.981055 6 C py
200 -15.187177 8 C py 133 14.803028 5 C pz
103 12.942019 4 C py 131 12.512071 5 C px
259 -11.154147 10 C pz 199 -9.095832 8 C px
Vector 93 Occ=0.000000D+00 E= 2.832135D-01
MO Center= 4.4D-02, 5.3D-01, -1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.926840 10 C s 161 14.826433 6 C py
259 14.155720 10 C pz 314 -13.785849 12 N s
131 -12.098191 5 C px 103 -11.597559 4 C py
133 -9.920682 5 C pz 200 9.229147 8 C py
258 -8.504549 10 C py 257 7.606206 10 C px
Vector 94 Occ=0.000000D+00 E= 2.899885D-01
MO Center= 6.5D-01, -4.6D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 13.716103 8 C py 160 -11.981886 6 C px
103 -9.113190 4 C py 130 -7.915013 5 C s
101 -7.255002 4 C s 258 -7.214943 10 C py
43 6.484731 2 N s 257 6.433891 10 C px
256 6.250569 10 C s 132 6.120513 5 C py
Vector 95 Occ=0.000000D+00 E= 2.935543D-01
MO Center= -1.3D-01, 2.9D-01, 5.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 24.177550 6 C py 130 -16.303962 5 C s
133 -15.023711 5 C pz 256 14.645297 10 C s
200 14.486503 8 C py 198 13.394225 8 C s
131 -12.756341 5 C px 160 -11.236962 6 C px
257 10.752848 10 C px 101 -9.787032 4 C s
Vector 96 Occ=0.000000D+00 E= 2.967296D-01
MO Center= 4.0D-01, -2.4D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.273718 4 C pz 159 -8.957755 6 C s
101 6.895886 4 C s 160 5.551708 6 C px
43 5.085415 2 N s 131 4.874584 5 C px
162 4.873964 6 C pz 46 -4.578641 2 N pz
314 4.502712 12 N s 257 4.375569 10 C px
Vector 97 Occ=0.000000D+00 E= 3.008064D-01
MO Center= -4.9D-02, 6.7D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.947404 12 N s 159 6.721841 6 C s
198 -6.111732 8 C s 287 6.072009 11 C py
256 -5.949898 10 C s 130 5.309341 5 C s
200 -4.676245 8 C py 101 -4.644550 4 C s
43 -4.416677 2 N s 194 -4.063030 8 C s
Vector 98 Occ=0.000000D+00 E= 3.058492D-01
MO Center= -7.1D-01, 5.2D-01, -6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 28.004476 8 C s 101 23.314791 4 C s
159 -20.422249 6 C s 103 14.835397 4 C py
130 -14.693781 5 C s 102 11.497496 4 C px
45 -9.900781 2 N py 257 -8.862362 10 C px
44 -8.014495 2 N px 72 8.046754 3 O s
Vector 99 Occ=0.000000D+00 E= 3.111955D-01
MO Center= -1.7D-01, -3.4D-01, 3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.939215 8 C s 130 -19.006571 5 C s
161 13.585575 6 C py 314 10.056618 12 N s
102 9.653332 4 C px 43 -8.610586 2 N s
200 8.585076 8 C py 159 -8.216844 6 C s
131 -7.174325 5 C px 101 6.615302 4 C s
Vector 100 Occ=0.000000D+00 E= 3.184730D-01
MO Center= 1.1D-01, 5.4D-02, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.253739 4 C s 159 -39.068364 6 C s
131 21.209599 5 C px 104 16.831848 4 C pz
161 -16.911501 6 C py 133 15.908844 5 C pz
103 11.758310 4 C py 160 10.326184 6 C px
287 8.564358 11 C py 198 8.340166 8 C s
Vector 101 Occ=0.000000D+00 E= 3.275301D-01
MO Center= 5.9D-01, -6.9D-01, 6.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.242653 8 C s 159 27.893149 6 C s
130 -22.491505 5 C s 101 -16.637622 4 C s
256 -14.948414 10 C s 160 -12.993878 6 C px
161 11.532966 6 C py 131 -11.358648 5 C px
132 10.590135 5 C py 257 -9.303329 10 C px
Vector 102 Occ=0.000000D+00 E= 3.361200D-01
MO Center= 5.1D-01, -1.1D-01, -3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.797143 6 C s 101 -12.868904 4 C s
198 12.509222 8 C s 131 -10.804615 5 C px
130 -10.710943 5 C s 161 8.305739 6 C py
103 -7.943221 4 C py 133 -6.760998 5 C pz
104 -6.720714 4 C pz 259 -6.319536 10 C pz
Vector 103 Occ=0.000000D+00 E= 3.389963D-01
MO Center= 8.3D-03, 7.3D-01, 6.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.478235 6 C s 101 -9.430272 4 C s
287 -8.647145 11 C py 45 -8.024535 2 N py
288 7.625339 11 C pz 259 -6.428397 10 C pz
132 6.003470 5 C py 103 5.794054 4 C py
130 5.621430 5 C s 258 5.378955 10 C py
Vector 104 Occ=0.000000D+00 E= 3.398203D-01
MO Center= 1.1D+00, -8.0D-01, 3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.069146 6 C s 259 -7.723086 10 C pz
104 -7.664058 4 C pz 201 7.496951 8 C pz
288 7.257850 11 C pz 101 -7.037044 4 C s
317 5.991589 12 N pz 199 5.777971 8 C px
161 5.361159 6 C py 198 -4.871896 8 C s
Vector 105 Occ=0.000000D+00 E= 3.496512D-01
MO Center= -1.5D-01, -5.3D-01, 1.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 45.193122 6 C s 101 -25.729071 4 C s
256 -15.949431 10 C s 257 -15.850600 10 C px
103 -10.620855 4 C py 131 -10.517438 5 C px
132 10.257013 5 C py 102 -9.602164 4 C px
104 -9.371248 4 C pz 315 8.914565 12 N px
Vector 106 Occ=0.000000D+00 E= 3.562834D-01
MO Center= -1.6D-04, -1.7D+00, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.686538 6 C s 101 -16.845156 4 C s
257 -16.107380 10 C px 256 -14.639120 10 C s
198 14.021476 8 C s 104 -10.945081 4 C pz
130 -10.798683 5 C s 259 -8.200385 10 C pz
288 7.891860 11 C pz 131 -7.711824 5 C px
Vector 107 Occ=0.000000D+00 E= 3.625400D-01
MO Center= -1.9D-02, -6.6D-01, -5.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 31.750592 10 C s 257 24.886977 10 C px
200 21.164004 8 C py 259 19.825235 10 C pz
198 -18.649077 8 C s 103 -17.844744 4 C py
101 -14.511628 4 C s 161 14.025617 6 C py
199 13.303797 8 C px 201 10.880257 8 C pz
Vector 108 Occ=0.000000D+00 E= 3.768674D-01
MO Center= 1.7D-01, 7.2D-01, 4.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.009703 2 N s 256 -14.050777 10 C s
101 12.135952 4 C s 257 -11.571550 10 C px
161 -11.435764 6 C py 200 -10.383310 8 C py
104 7.976637 4 C pz 201 -7.880154 8 C pz
131 7.836060 5 C px 133 7.873852 5 C pz
Vector 109 Occ=0.000000D+00 E= 3.808087D-01
MO Center= 2.1D-01, -9.3D-01, 5.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.793431 8 C s 101 21.203526 4 C s
256 -14.966611 10 C s 159 -13.390443 6 C s
130 -12.173476 5 C s 104 11.687153 4 C pz
257 -11.625095 10 C px 133 10.765022 5 C pz
131 9.606874 5 C px 102 9.073070 4 C px
Vector 110 Occ=0.000000D+00 E= 3.853426D-01
MO Center= -1.3D-02, -8.6D-01, 8.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -25.544640 12 N s 198 23.736561 8 C s
43 17.503212 2 N s 130 -17.350622 5 C s
200 16.169133 8 C py 372 11.037903 14 O s
161 10.946823 6 C py 258 -10.556788 10 C py
132 9.542905 5 C py 159 -9.062494 6 C s
Vector 111 Occ=0.000000D+00 E= 3.870572D-01
MO Center= -2.7D-01, -4.5D-01, -4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.210037 4 C s 161 -12.991542 6 C py
131 11.430068 5 C px 133 10.538179 5 C pz
256 -10.352743 10 C s 159 -8.949501 6 C s
200 -8.288924 8 C py 199 -7.771786 8 C px
103 7.276362 4 C py 257 -7.259190 10 C px
Vector 112 Occ=0.000000D+00 E= 3.951197D-01
MO Center= 3.0D-01, -5.9D-02, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 23.094817 12 N s 198 20.430788 8 C s
130 -14.836273 5 C s 256 -11.610721 10 C s
259 -11.483837 10 C pz 343 -11.456516 13 O s
258 6.063300 10 C py 199 -5.567068 8 C px
317 5.246534 12 N pz 285 -4.995704 11 C s
Vector 113 Occ=0.000000D+00 E= 4.019655D-01
MO Center= -3.4D-01, 8.3D-01, -3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.822166 2 N s 101 -14.576341 4 C s
14 -11.441454 1 O s 133 -9.119037 5 C pz
161 8.959737 6 C py 159 7.762166 6 C s
131 -7.562245 5 C px 314 7.524401 12 N s
287 -7.236137 11 C py 258 6.241528 10 C py
Vector 114 Occ=0.000000D+00 E= 4.164413D-01
MO Center= 1.4D-01, 6.6D-01, -1.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 45.329870 6 C s 43 29.105401 2 N s
101 -28.246257 4 C s 256 -26.870265 10 C s
314 26.061438 12 N s 200 -14.507405 8 C py
72 -11.660059 3 O s 259 -11.127293 10 C pz
103 -10.130171 4 C py 257 -9.214252 10 C px
Vector 115 Occ=0.000000D+00 E= 4.277213D-01
MO Center= 3.4D-01, 5.6D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.015266 6 C s 256 -11.143244 10 C s
101 -9.762271 4 C s 194 -8.106711 8 C s
257 -8.022866 10 C px 372 7.498780 14 O s
200 -6.550691 8 C py 72 -4.964182 3 O s
315 4.711431 12 N px 97 -4.405835 4 C s
Vector 116 Occ=0.000000D+00 E= 4.324929D-01
MO Center= 1.5D-01, -4.5D-01, 1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.466723 6 C s 101 -18.243415 4 C s
131 -11.507713 5 C px 281 -9.616519 11 C s
103 -8.533156 4 C py 133 -8.472225 5 C pz
256 -7.980715 10 C s 372 -7.656986 14 O s
198 7.589250 8 C s 161 6.802388 6 C py
Vector 117 Occ=0.000000D+00 E= 4.423686D-01
MO Center= 1.3D-01, 5.4D-01, 5.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.534972 6 C s 198 7.739431 8 C s
281 7.727518 11 C s 126 7.108767 5 C s
155 -5.902135 6 C s 101 -5.038052 4 C s
343 4.562300 13 O s 288 4.231743 11 C pz
104 -4.063604 4 C pz 259 -3.988958 10 C pz
Vector 118 Occ=0.000000D+00 E= 4.712331D-01
MO Center= 3.9D-01, 6.8D-01, 4.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.744746 2 N s 252 13.511065 10 C s
256 11.138794 10 C s 198 -10.620312 8 C s
97 -9.230779 4 C s 257 8.800654 10 C px
14 -8.214502 1 O s 200 7.935063 8 C py
199 7.070123 8 C px 126 -6.478195 5 C s
Vector 119 Occ=0.000000D+00 E= 4.839946D-01
MO Center= -4.9D-02, 1.1D+00, -4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.041288 3 O s 14 -13.660694 1 O s
45 -12.126972 2 N py 198 11.077045 8 C s
101 10.403523 4 C s 103 9.515920 4 C py
314 -9.168336 12 N s 257 -8.608766 10 C px
46 -7.860413 2 N pz 252 -7.434878 10 C s
Vector 120 Occ=0.000000D+00 E= 4.890823D-01
MO Center= -1.6D-01, -2.7D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 18.159140 13 O s 159 -14.613490 6 C s
72 12.235329 3 O s 314 -12.082859 12 N s
372 -10.565594 14 O s 317 -10.464495 12 N pz
315 -10.279324 12 N px 43 -9.526092 2 N s
256 8.403900 10 C s 101 8.283210 4 C s
Vector 121 Occ=0.000000D+00 E= 5.011467D-01
MO Center= -1.6D-02, 6.8D-01, 4.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.125375 3 O s 45 -13.663209 2 N py
343 -13.522119 13 O s 103 13.072389 4 C py
14 -11.939709 1 O s 101 9.669620 4 C s
256 -9.548336 10 C s 259 -9.565674 10 C pz
372 9.464897 14 O s 317 8.824420 12 N pz
Vector 122 Occ=0.000000D+00 E= 5.044522D-01
MO Center= 2.1D-01, -6.6D-02, 3.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.145273 6 C s 161 -8.311413 6 C py
198 -8.230496 8 C s 256 -8.053839 10 C s
314 7.915231 12 N s 372 -7.845737 14 O s
101 -6.567979 4 C s 43 5.840281 2 N s
200 -5.553515 8 C py 72 -5.435849 3 O s
Vector 123 Occ=0.000000D+00 E= 5.141884D-01
MO Center= -4.7D-01, -3.8D-01, -1.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.504964 6 C s 198 17.082269 8 C s
372 16.215774 14 O s 130 -14.075084 5 C s
101 -12.014397 4 C s 256 -11.463243 10 C s
317 9.644937 12 N pz 257 -9.563166 10 C px
131 -9.362809 5 C px 315 9.405016 12 N px
Vector 124 Occ=0.000000D+00 E= 5.171968D-01
MO Center= 2.6D-01, 9.0D-01, 3.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.607817 6 C s 103 -11.829415 4 C py
72 -11.095332 3 O s 101 -10.748906 4 C s
45 10.218293 2 N py 314 -9.202004 12 N s
343 8.636210 13 O s 14 7.970243 1 O s
97 -7.090513 4 C s 259 7.117287 10 C pz
Vector 125 Occ=0.000000D+00 E= 5.378929D-01
MO Center= 5.2D-02, 2.2D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.539105 10 C s 257 17.903911 10 C px
198 -16.219215 8 C s 159 -14.282352 6 C s
259 12.486329 10 C pz 343 10.671790 13 O s
126 -10.181669 5 C s 200 9.948649 8 C py
161 9.659674 6 C py 281 8.363930 11 C s
Vector 126 Occ=0.000000D+00 E= 5.407842D-01
MO Center= -3.0D-01, 5.9D-02, -1.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.188929 8 C s 159 -14.209926 6 C s
130 -13.382648 5 C s 14 -11.888617 1 O s
101 11.339423 4 C s 45 -10.603385 2 N py
155 9.411727 6 C s 281 9.339777 11 C s
43 9.023952 2 N s 72 7.872836 3 O s
Vector 127 Occ=0.000000D+00 E= 5.450379D-01
MO Center= 1.6D-01, 3.4D-01, 1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.578806 2 N s 72 -8.921100 3 O s
198 -8.962966 8 C s 103 -7.090995 4 C py
372 -6.619459 14 O s 257 6.363191 10 C px
101 -6.041656 4 C s 252 -6.069739 10 C s
314 5.719940 12 N s 130 5.514089 5 C s
Vector 128 Occ=0.000000D+00 E= 5.563890D-01
MO Center= 3.4D-01, 5.5D-01, 2.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.359519 6 C s 97 11.950173 4 C s
43 -10.722463 2 N s 161 -9.499817 6 C py
256 -8.908868 10 C s 126 -8.518039 5 C s
257 -8.529871 10 C px 372 7.809474 14 O s
252 7.575152 10 C s 200 -7.204538 8 C py
Vector 129 Occ=0.000000D+00 E= 5.589945D-01
MO Center= -3.3D-01, -1.2D-01, -4.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.950306 8 C s 130 -21.124995 5 C s
43 13.167167 2 N s 161 12.773301 6 C py
343 -10.606566 13 O s 372 10.003512 14 O s
317 9.447490 12 N pz 14 -8.937813 1 O s
200 8.811389 8 C py 160 -7.454108 6 C px
Vector 130 Occ=0.000000D+00 E= 5.714525D-01
MO Center= 5.5D-01, 8.9D-01, 7.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.478970 10 C s 161 9.411938 6 C py
257 7.662511 10 C px 200 7.525871 8 C py
259 6.723645 10 C pz 199 6.485439 8 C px
133 -6.405653 5 C pz 287 -6.076557 11 C py
159 -5.548065 6 C s 160 -5.240609 6 C px
Vector 131 Occ=0.000000D+00 E= 5.879511D-01
MO Center= -1.9D-01, 8.0D-01, 2.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.119472 2 N s 159 12.158426 6 C s
256 -8.058210 10 C s 97 -6.982796 4 C s
103 -6.576747 4 C py 132 6.454223 5 C py
14 -6.149272 1 O s 257 -5.521861 10 C px
101 -5.183375 4 C s 252 -5.159475 10 C s
Vector 132 Occ=0.000000D+00 E= 5.927617D-01
MO Center= 8.0D-01, 1.1D-01, 4.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.847535 6 C s 101 -8.031708 4 C s
256 -6.608841 10 C s 200 -5.302506 8 C py
343 4.816436 13 O s 372 -3.969278 14 O s
162 -3.789259 6 C pz 315 -3.588334 12 N px
390 2.992144 15 H s 104 -2.951486 4 C pz
Vector 133 Occ=0.000000D+00 E= 6.050607D-01
MO Center= 4.1D-01, 4.2D-01, 6.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.333402 12 N s 194 9.164026 8 C s
132 -8.213909 5 C py 343 -8.121818 13 O s
126 -7.784554 5 C s 72 7.379928 3 O s
258 7.200168 10 C py 155 -6.892297 6 C s
159 -6.439197 6 C s 198 -6.304857 8 C s
Vector 134 Occ=0.000000D+00 E= 6.183169D-01
MO Center= 4.4D-01, 1.4D-01, 2.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.863422 6 C s 194 11.020644 8 C s
314 11.016220 12 N s 101 -10.899449 4 C s
43 10.141295 2 N s 256 -8.771947 10 C s
343 -6.575240 13 O s 259 -6.277279 10 C pz
155 -6.203251 6 C s 252 -5.689318 10 C s
Vector 135 Occ=0.000000D+00 E= 6.301220D-01
MO Center= 6.5D-01, 8.4D-01, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.487891 5 C s 314 -8.378479 12 N s
198 -7.971835 8 C s 160 5.801098 6 C px
343 5.582782 13 O s 259 4.331561 10 C pz
101 4.071529 4 C s 97 4.008470 4 C s
161 -3.872997 6 C py 317 -3.820991 12 N pz
Vector 136 Occ=0.000000D+00 E= 6.443140D-01
MO Center= 9.4D-01, 1.1D+00, 1.0D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.724484 6 C s 101 -16.308957 4 C s
132 10.373671 5 C py 160 -8.945311 6 C px
155 -8.701832 6 C s 162 -8.490343 6 C pz
256 -8.181322 10 C s 102 -7.820281 4 C px
103 -7.615751 4 C py 104 -7.325872 4 C pz
Vector 137 Occ=0.000000D+00 E= 6.554453D-01
MO Center= 1.2D-01, -1.1D-02, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.890438 12 N s 252 -9.014503 10 C s
256 -6.775906 10 C s 343 -6.648698 13 O s
132 -6.075480 5 C py 103 5.460135 4 C py
97 -4.876529 4 C s 131 4.319060 5 C px
254 4.038675 10 C py 101 3.916517 4 C s
Vector 138 Occ=0.000000D+00 E= 6.664112D-01
MO Center= 1.2D+00, 9.5D-02, 8.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.073857 8 C s 194 9.491726 8 C s
43 9.382833 2 N s 281 9.258116 11 C s
126 8.763875 5 C s 130 -8.020320 5 C s
159 -7.487473 6 C s 155 -6.748996 6 C s
101 6.504875 4 C s 227 -6.377539 9 O s
Vector 139 Occ=0.000000D+00 E= 6.750296D-01
MO Center= 1.9D-01, 9.4D-01, 9.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.792422 4 C s 198 16.545757 8 C s
43 -15.104306 2 N s 130 -10.203577 5 C s
281 -8.639504 11 C s 287 6.756642 11 C py
155 -5.667856 6 C s 314 5.402141 12 N s
14 5.091040 1 O s 283 -4.658088 11 C py
Vector 140 Occ=0.000000D+00 E= 6.963336D-01
MO Center= 3.2D-01, 2.5D-01, 5.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.883357 8 C s 252 -10.602070 10 C s
281 9.488244 11 C s 161 -8.988611 6 C py
126 -8.769248 5 C s 198 -7.826645 8 C s
131 6.389194 5 C px 130 6.272500 5 C s
101 6.046922 4 C s 256 -5.561916 10 C s
Vector 141 Occ=0.000000D+00 E= 7.113541D-01
MO Center= 6.0D-02, 6.4D-01, 3.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.304626 6 C s 101 -16.463674 4 C s
194 -10.852920 8 C s 131 -8.573788 5 C px
97 8.189324 4 C s 126 -7.696618 5 C s
130 -7.485179 5 C s 160 -7.218222 6 C px
198 7.053263 8 C s 161 6.954431 6 C py
Vector 142 Occ=0.000000D+00 E= 7.155531D-01
MO Center= 1.0D-01, -2.5D-02, 4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.232681 5 C s 97 -11.902732 4 C s
252 -11.537276 10 C s 155 -9.267564 6 C s
101 -8.894858 4 C s 161 7.920921 6 C py
281 7.636243 11 C s 194 7.504371 8 C s
256 6.882134 10 C s 131 -6.264523 5 C px
Vector 143 Occ=0.000000D+00 E= 7.281559D-01
MO Center= 3.2D-01, 2.1D-01, 2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.937395 10 C s 256 14.773233 10 C s
281 -11.166371 11 C s 198 -10.797724 8 C s
314 -10.492336 12 N s 159 -9.851374 6 C s
257 7.175667 10 C px 259 6.503815 10 C pz
155 -6.468608 6 C s 196 6.322404 8 C py
Vector 144 Occ=0.000000D+00 E= 7.459767D-01
MO Center= -3.4D-01, -6.7D-01, 1.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.392991 10 C s 198 -12.546796 8 C s
97 11.416885 4 C s 310 10.023606 12 N s
159 -9.648256 6 C s 257 9.018148 10 C px
281 -8.819598 11 C s 259 7.900805 10 C pz
130 7.476537 5 C s 314 -6.797614 12 N s
Vector 145 Occ=0.000000D+00 E= 7.525665D-01
MO Center= 1.4D-01, 8.8D-01, 8.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.630150 6 C s 39 9.714047 2 N s
101 8.357227 4 C s 198 -7.118885 8 C s
155 6.914733 6 C s 126 -6.661943 5 C s
281 -6.258330 11 C s 130 5.824754 5 C s
310 5.635257 12 N s 131 5.195186 5 C px
Vector 146 Occ=0.000000D+00 E= 7.763452D-01
MO Center= 1.3D-01, 8.4D-02, 3.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.848119 8 C s 281 -5.828458 11 C s
314 5.506014 12 N s 310 -5.100480 12 N s
39 -4.888836 2 N s 227 -4.292675 9 O s
126 3.616083 5 C s 256 -2.815564 10 C s
99 -2.672338 4 C py 198 2.614094 8 C s
Vector 147 Occ=0.000000D+00 E= 7.790482D-01
MO Center= 2.2D-02, 3.7D-01, 3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 23.768832 11 C s 97 -14.245449 4 C s
155 -9.351704 6 C s 252 -9.343992 10 C s
257 8.252746 10 C px 159 -6.903704 6 C s
256 6.852816 10 C s 99 6.716866 4 C py
43 6.045014 2 N s 194 5.651663 8 C s
Vector 148 Occ=0.000000D+00 E= 7.965274D-01
MO Center= -1.3D-01, 1.7D-02, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.066920 10 C s 283 12.884293 11 C py
99 9.993210 4 C py 198 8.647856 8 C s
97 -7.962433 4 C s 253 -6.664792 10 C px
257 -5.197870 10 C px 282 -5.223583 11 C px
126 -5.082313 5 C s 196 -4.870056 8 C py
Vector 149 Occ=0.000000D+00 E= 8.068760D-01
MO Center= 7.9D-01, -6.1D-03, 4.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.322660 6 C s 198 10.089093 8 C s
97 -9.450635 4 C s 253 -9.349680 10 C px
283 8.969558 11 C py 101 -8.921220 4 C s
130 -8.859112 5 C s 161 6.911084 6 C py
195 -6.925570 8 C px 281 6.598919 11 C s
Vector 150 Occ=0.000000D+00 E= 8.365838D-01
MO Center= -7.2D-01, 1.9D+00, -1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.782029 6 C s 101 -7.851390 4 C s
198 -7.818021 8 C s 102 -6.694626 4 C px
130 4.951862 5 C s 44 4.348237 2 N px
43 3.755476 2 N s 161 -3.320674 6 C py
286 2.514481 11 C px 283 2.498515 11 C py
Vector 151 Occ=0.000000D+00 E= 8.458625D-01
MO Center= 2.6D-01, -8.7D-01, 3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.335723 4 C s 198 10.156830 8 C s
256 -9.341500 10 C s 257 -8.043154 10 C px
103 7.749623 4 C py 314 6.503107 12 N s
131 6.343964 5 C px 133 6.050805 5 C pz
161 -5.680541 6 C py 200 -5.665690 8 C py
Vector 152 Occ=0.000000D+00 E= 8.509929D-01
MO Center= 1.4D-01, -1.1D+00, 2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.692122 6 C s 198 -8.060606 8 C s
101 -7.229756 4 C s 252 -6.072177 10 C s
130 5.896316 5 C s 254 -5.266600 10 C py
227 4.561749 9 O s 104 -4.522594 4 C pz
196 4.536051 8 C py 281 4.538488 11 C s
Vector 153 Occ=0.000000D+00 E= 8.792663D-01
MO Center= -2.6D-01, -5.4D-01, 1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.375199 4 C s 39 -6.418082 2 N s
310 6.272269 12 N s 159 6.235952 6 C s
252 -6.170779 10 C s 314 -5.865485 12 N s
254 4.394208 10 C py 312 4.294880 12 N py
101 -4.168920 4 C s 281 -4.133626 11 C s
Vector 154 Occ=0.000000D+00 E= 8.835681D-01
MO Center= -4.9D-01, 1.1D+00, -6.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.258218 6 C s 43 14.287716 2 N s
101 -10.956378 4 C s 97 10.048055 4 C s
314 8.341401 12 N s 256 -7.549427 10 C s
14 -5.576906 1 O s 281 -5.584445 11 C s
126 -4.660414 5 C s 252 4.647514 10 C s
Vector 155 Occ=0.000000D+00 E= 8.938105D-01
MO Center= 3.9D-01, 1.5D-01, 2.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.354933 11 C s 126 9.619592 5 C s
97 -9.414768 4 C s 159 -9.051969 6 C s
314 -7.809370 12 N s 194 7.731873 8 C s
101 7.595912 4 C s 155 -7.493530 6 C s
160 4.438844 6 C px 128 -4.360698 5 C py
Vector 156 Occ=0.000000D+00 E= 9.054640D-01
MO Center= 2.5D-01, -2.3D-01, 3.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.939254 12 N s 159 5.909168 6 C s
155 -5.624586 6 C s 126 5.330900 5 C s
196 4.674098 8 C py 256 -4.445627 10 C s
39 -4.294421 2 N s 223 4.018506 9 O s
372 -3.825738 14 O s 343 -3.357101 13 O s
Vector 157 Occ=0.000000D+00 E= 9.408566D-01
MO Center= 2.1D-01, 6.9D-01, 4.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.263235 4 C s 39 -7.716697 2 N s
252 -6.653017 10 C s 283 -6.165436 11 C py
281 -5.415198 11 C s 310 5.426098 12 N s
43 -4.556952 2 N s 100 -3.969195 4 C pz
101 -3.355026 4 C s 129 2.744916 5 C pz
Vector 158 Occ=0.000000D+00 E= 9.593732D-01
MO Center= 5.2D-01, -2.2D-01, 6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 19.032515 6 C s 126 -17.302145 5 C s
252 16.982089 10 C s 281 -15.599233 11 C s
194 -10.030454 8 C s 97 9.820557 4 C s
128 7.717566 5 C py 156 -7.443672 6 C px
195 6.073116 8 C px 254 5.816050 10 C py
Vector 159 Occ=0.000000D+00 E= 9.744449D-01
MO Center= 3.7D-01, 8.5D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.352023 10 C s 155 6.270416 6 C s
126 -5.217929 5 C s 283 4.174939 11 C py
196 -3.754715 8 C py 72 -3.285479 3 O s
194 -3.287050 8 C s 310 -3.057768 12 N s
253 -2.986524 10 C px 14 2.811628 1 O s
Vector 160 Occ=0.000000D+00 E= 9.807999D-01
MO Center= 2.0D-01, -2.3D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -15.742041 11 C s 155 14.357754 6 C s
126 -11.746466 5 C s 252 11.063052 10 C s
39 9.320711 2 N s 254 8.502822 10 C py
159 8.375303 6 C s 194 -7.916073 8 C s
100 6.817763 4 C pz 128 6.815958 5 C py
Vector 161 Occ=0.000000D+00 E= 9.931689D-01
MO Center= 1.1D-01, 6.9D-01, 2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.125083 6 C s 198 4.273728 8 C s
256 -4.107786 10 C s 253 -3.862663 10 C px
97 3.624057 4 C s 155 3.437588 6 C s
310 3.446996 12 N s 195 -3.123661 8 C px
259 -3.102394 10 C pz 343 -3.080594 13 O s
Vector 162 Occ=0.000000D+00 E= 1.034425D+00
MO Center= 3.2D-02, 7.2D-01, -3.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.652291 4 C pz 68 3.177608 3 O s
43 3.039328 2 N s 99 -2.893995 4 C py
281 -2.863003 11 C s 252 -2.782144 10 C s
41 -2.761762 2 N py 10 2.671337 1 O s
314 2.424196 12 N s 42 2.380754 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.045102D+00
MO Center= -4.0D-02, -1.7D+00, 6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.550532 12 N s 343 -5.235321 13 O s
281 4.361844 11 C s 126 4.088924 5 C s
372 -3.045314 14 O s 254 -2.790843 10 C py
312 -2.604085 12 N py 342 2.552510 13 O pz
159 -2.519536 6 C s 198 2.399970 8 C s
Vector 164 Occ=0.000000D+00 E= 1.054730D+00
MO Center= 3.3D-01, 2.3D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.375866 5 C s 155 -4.829254 6 C s
252 -4.826007 10 C s 198 -3.887462 8 C s
227 3.530233 9 O s 195 -3.398257 8 C px
100 -3.345558 4 C pz 156 2.724658 6 C px
256 2.642850 10 C s 223 2.605982 9 O s
Vector 165 Occ=0.000000D+00 E= 1.060142D+00
MO Center= -5.9D-01, 3.4D-01, -7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.489592 6 C s 256 -6.470402 10 C s
281 5.966840 11 C s 257 -5.069310 10 C px
200 -4.740845 8 C py 252 -3.907153 10 C s
198 3.707752 8 C s 101 -3.611406 4 C s
254 -3.508578 10 C py 199 -3.101863 8 C px
Vector 166 Occ=0.000000D+00 E= 1.070604D+00
MO Center= -3.2D-01, 7.1D-01, -5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.894036 10 C s 198 6.261474 8 C s
159 -5.471988 6 C s 194 5.156526 8 C s
101 4.829493 4 C s 253 -4.429936 10 C px
97 -4.154450 4 C s 130 -4.078782 5 C s
283 4.091460 11 C py 281 -3.533976 11 C s
Vector 167 Occ=0.000000D+00 E= 1.076589D+00
MO Center= -3.1D-01, 7.9D-02, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.658941 4 C s 159 -11.791825 6 C s
133 8.927661 5 C pz 131 8.764209 5 C px
103 8.603500 4 C py 161 -8.563086 6 C py
281 -8.393871 11 C s 256 -7.851705 10 C s
252 7.803362 10 C s 314 6.595455 12 N s
Vector 168 Occ=0.000000D+00 E= 1.083105D+00
MO Center= -2.2D-01, 9.6D-02, -4.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.746883 2 N s 159 9.131728 6 C s
72 -7.971032 3 O s 101 -6.970275 4 C s
97 5.221722 4 C s 39 5.048685 2 N s
314 4.981539 12 N s 343 -4.851195 13 O s
99 -4.546252 4 C py 310 3.766575 12 N s
Vector 169 Occ=0.000000D+00 E= 1.085357D+00
MO Center= 3.1D-01, 2.1D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.145197 2 N s 101 -6.747692 4 C s
159 6.206542 6 C s 281 -5.868465 11 C s
72 -4.561893 3 O s 99 -4.571232 4 C py
131 -4.130589 5 C px 43 4.044347 2 N s
372 -4.016392 14 O s 103 -3.832770 4 C py
Vector 170 Occ=0.000000D+00 E= 1.092989D+00
MO Center= 1.3D-01, 2.8D-01, -1.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.328082 4 C s 281 -8.286647 11 C s
126 -7.058247 5 C s 159 -5.366294 6 C s
101 5.187548 4 C s 99 -4.451134 4 C py
43 -4.202288 2 N s 155 4.109328 6 C s
128 3.945581 5 C py 131 3.105865 5 C px
Vector 171 Occ=0.000000D+00 E= 1.098866D+00
MO Center= 4.3D-01, -3.1D-01, -6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.183707 10 C s 97 5.915903 4 C s
257 5.487091 10 C px 199 4.981521 8 C px
281 -4.895404 11 C s 161 4.841593 6 C py
259 4.605119 10 C pz 198 -4.415962 8 C s
99 -3.951410 4 C py 101 -3.339797 4 C s
Vector 172 Occ=0.000000D+00 E= 1.110406D+00
MO Center= 6.0D-01, -4.7D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.531871 8 C s 43 8.717295 2 N s
14 -7.103733 1 O s 200 5.994853 8 C py
252 5.811545 10 C s 101 -5.269486 4 C s
372 5.201152 14 O s 198 5.045727 8 C s
103 -4.698332 4 C py 130 -4.422731 5 C s
Vector 173 Occ=0.000000D+00 E= 1.119181D+00
MO Center= -8.6D-01, 1.2D+00, -1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.036239 6 C s 101 -7.810053 4 C s
281 4.919780 11 C s 97 -4.721512 4 C s
104 -4.529754 4 C pz 131 -4.409566 5 C px
198 -3.962984 8 C s 314 -3.721307 12 N s
252 3.669774 10 C s 126 -3.549834 5 C s
Vector 174 Occ=0.000000D+00 E= 1.120987D+00
MO Center= 1.9D-03, -1.4D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.819006 6 C s 97 11.520025 4 C s
194 -9.685933 8 C s 198 8.553972 8 C s
101 -7.266237 4 C s 252 7.024503 10 C s
126 -6.409602 5 C s 130 -5.039973 5 C s
256 -4.493772 10 C s 155 -4.035278 6 C s
Vector 175 Occ=0.000000D+00 E= 1.132950D+00
MO Center= -2.5D-01, 2.8D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.454839 12 N s 126 -5.611472 5 C s
155 5.022575 6 C s 372 -4.848072 14 O s
43 -4.774928 2 N s 194 -4.509226 8 C s
343 -4.375789 13 O s 101 4.129592 4 C s
159 -4.026003 6 C s 161 -3.963035 6 C py
Vector 176 Occ=0.000000D+00 E= 1.145196D+00
MO Center= 1.1D-01, 2.9D-02, -7.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.323510 8 C s 14 -9.463350 1 O s
194 7.913134 8 C s 281 7.598745 11 C s
343 -7.492434 13 O s 256 -6.718877 10 C s
101 6.253313 4 C s 97 -6.131723 4 C s
130 -5.838149 5 C s 372 5.104309 14 O s
Vector 177 Occ=0.000000D+00 E= 1.152088D+00
MO Center= 2.1D-01, -7.8D-01, 7.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.720213 5 C s 252 -8.353677 10 C s
72 4.917400 3 O s 194 4.484455 8 C s
101 -4.423019 4 C s 128 -3.999320 5 C py
159 3.817286 6 C s 14 -3.371061 1 O s
133 -2.908515 5 C pz 254 -2.848209 10 C py
Vector 178 Occ=0.000000D+00 E= 1.158115D+00
MO Center= -3.3D-01, -4.6D-01, 6.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -10.077875 8 C s 130 9.220135 5 C s
281 9.145174 11 C s 372 -8.980657 14 O s
343 8.445724 13 O s 14 -7.527094 1 O s
126 -5.953539 5 C s 161 -5.787844 6 C py
315 -5.552103 12 N px 317 -5.429228 12 N pz
Vector 179 Occ=0.000000D+00 E= 1.163632D+00
MO Center= -2.7D-01, 5.4D-01, -3.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.420812 6 C s 126 9.605683 5 C s
198 8.874934 8 C s 43 8.011974 2 N s
130 -6.616308 5 C s 101 5.910928 4 C s
72 -5.877848 3 O s 281 -5.906353 11 C s
97 -5.589032 4 C s 372 -5.213500 14 O s
Vector 180 Occ=0.000000D+00 E= 1.175334D+00
MO Center= -5.8D-02, -1.0D+00, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.861611 4 C s 159 -14.522922 6 C s
198 12.412109 8 C s 314 -12.413415 12 N s
252 -7.582916 10 C s 130 -6.607164 5 C s
343 6.529451 13 O s 43 -6.166494 2 N s
133 5.590559 5 C pz 281 4.875059 11 C s
Vector 181 Occ=0.000000D+00 E= 1.178540D+00
MO Center= -2.2D-01, 1.2D+00, -3.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.631634 2 N s 159 11.105370 6 C s
72 -9.452418 3 O s 101 -8.680106 4 C s
126 -7.499823 5 C s 103 -7.394968 4 C py
130 -7.431874 5 C s 194 -7.342573 8 C s
97 7.208236 4 C s 45 6.247330 2 N py
Vector 182 Occ=0.000000D+00 E= 1.189795D+00
MO Center= 4.5D-01, -8.8D-01, 3.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -7.639364 10 C s 257 -7.261765 10 C px
159 7.225315 6 C s 126 -5.366034 5 C s
198 4.955796 8 C s 201 -4.841186 8 C pz
200 -4.506386 8 C py 14 -4.473136 1 O s
45 -3.754874 2 N py 281 -3.620714 11 C s
Vector 183 Occ=0.000000D+00 E= 1.203573D+00
MO Center= 1.2D+00, -6.0D-01, 7.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.183878 6 C s 256 -14.142443 10 C s
200 -10.157879 8 C py 257 -9.041093 10 C px
201 -6.031121 8 C pz 199 -5.517244 8 C px
101 -5.325886 4 C s 161 -5.271701 6 C py
72 -5.102483 3 O s 155 -5.038883 6 C s
Vector 184 Occ=0.000000D+00 E= 1.207960D+00
MO Center= 6.3D-02, -5.0D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.741039 12 N s 256 -11.396277 10 C s
252 11.320571 10 C s 200 -8.337014 8 C py
194 -7.918043 8 C s 101 7.363523 4 C s
257 -7.254694 10 C px 155 7.060964 6 C s
368 7.031095 14 O s 259 -6.863396 10 C pz
Vector 185 Occ=0.000000D+00 E= 1.210215D+00
MO Center= 4.9D-01, 6.8D-02, 5.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.275583 8 C s 281 9.635476 11 C s
256 7.404964 10 C s 198 -7.117283 8 C s
126 -6.623741 5 C s 99 6.327351 4 C py
223 -5.986475 9 O s 257 5.697125 10 C px
97 -5.595487 4 C s 200 5.262789 8 C py
Vector 186 Occ=0.000000D+00 E= 1.216884D+00
MO Center= 5.0D-02, 6.7D-01, -7.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -10.615999 8 C s 97 10.042513 4 C s
155 8.606449 6 C s 159 -6.552955 6 C s
256 6.538109 10 C s 257 5.578920 10 C px
200 5.338065 8 C py 14 4.724317 1 O s
161 4.706246 6 C py 130 -4.233636 5 C s
Vector 187 Occ=0.000000D+00 E= 1.230622D+00
MO Center= 2.9D-02, 8.3D-01, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.576522 4 C s 159 8.338987 6 C s
198 8.145327 8 C s 281 -6.745906 11 C s
256 -6.270468 10 C s 126 5.851762 5 C s
283 -4.747243 11 C py 130 -4.425815 5 C s
72 -4.301336 3 O s 194 -4.255207 8 C s
Vector 188 Occ=0.000000D+00 E= 1.236246D+00
MO Center= 1.6D-01, -1.3D-01, 3.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.988945 1 O s 198 -6.403918 8 C s
45 6.257973 2 N py 72 -5.713059 3 O s
195 5.104349 8 C px 256 4.951049 10 C s
314 -4.925966 12 N s 223 -4.824641 9 O s
252 4.604830 10 C s 155 4.408838 6 C s
Vector 189 Occ=0.000000D+00 E= 1.247697D+00
MO Center= -1.6D-01, 2.0D-02, 9.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.123861 8 C s 159 -13.047253 6 C s
72 10.908175 3 O s 283 10.344791 11 C py
130 -9.814472 5 C s 314 -9.322951 12 N s
252 9.123198 10 C s 161 9.023039 6 C py
194 -8.979950 8 C s 14 -8.663869 1 O s
Vector 190 Occ=0.000000D+00 E= 1.260394D+00
MO Center= 9.5D-02, 5.3D-01, 4.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.204216 5 C s 155 -16.342811 6 C s
281 14.123248 11 C s 43 -12.752699 2 N s
252 -8.673225 10 C s 128 -5.839469 5 C py
14 5.525014 1 O s 198 4.957127 8 C s
72 4.303163 3 O s 103 4.164000 4 C py
Vector 191 Occ=0.000000D+00 E= 1.272305D+00
MO Center= 1.4D-02, 3.1D-01, 1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.143349 13 O s 126 -7.170431 5 C s
194 -7.204089 8 C s 155 6.100548 6 C s
198 -6.028131 8 C s 372 -6.000460 14 O s
14 5.594675 1 O s 43 -5.255751 2 N s
252 5.117967 10 C s 317 -4.736133 12 N pz
Vector 192 Occ=0.000000D+00 E= 1.282529D+00
MO Center= -7.8D-01, -8.4D-01, -5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.609243 14 O s 343 -12.957685 13 O s
317 10.507280 12 N pz 315 9.796059 12 N px
10 -9.580103 1 O s 159 8.977063 6 C s
368 -8.349391 14 O s 14 8.291236 1 O s
259 -8.121357 10 C pz 256 -7.784029 10 C s
Vector 193 Occ=0.000000D+00 E= 1.294232D+00
MO Center= -6.2D-02, 1.4D+00, -3.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 17.146496 10 C s 72 -13.178983 3 O s
68 9.017337 3 O s 45 8.927954 2 N py
14 7.343066 1 O s 103 -7.173624 4 C py
343 6.988813 13 O s 97 6.612050 4 C s
314 -6.329126 12 N s 101 -6.118645 4 C s
Vector 194 Occ=0.000000D+00 E= 1.297261D+00
MO Center= -1.2D-01, -7.8D-01, 1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.412785 12 N s 43 9.126771 2 N s
343 -7.887808 13 O s 159 7.240289 6 C s
256 -6.567114 10 C s 339 6.121481 13 O s
101 -5.138283 4 C s 310 -4.995029 12 N s
259 -4.834662 10 C pz 252 -4.526713 10 C s
Vector 195 Occ=0.000000D+00 E= 1.312418D+00
MO Center= 1.6D-01, -1.2D-01, 2.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 20.169030 11 C s 97 -16.667523 4 C s
252 -15.716561 10 C s 155 -13.058810 6 C s
72 -10.563701 3 O s 195 -10.368179 8 C px
126 10.269272 5 C s 223 8.864048 9 O s
314 8.870303 12 N s 343 -8.434533 13 O s
Vector 196 Occ=0.000000D+00 E= 1.323748D+00
MO Center= 1.2D-01, 4.9D-01, 3.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.043228 6 C s 155 -9.079816 6 C s
101 -8.262054 4 C s 43 7.883853 2 N s
314 7.832947 12 N s 72 -6.459488 3 O s
97 -6.187431 4 C s 281 -6.182924 11 C s
194 6.133472 8 C s 195 -4.736955 8 C px
Vector 197 Occ=0.000000D+00 E= 1.334293D+00
MO Center= -1.3D-01, -5.4D-01, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.050727 8 C s 126 13.730610 5 C s
97 -12.267177 4 C s 130 -11.977818 5 C s
252 10.902743 10 C s 372 10.467776 14 O s
43 10.120663 2 N s 256 -8.871915 10 C s
159 8.638289 6 C s 343 -8.279623 13 O s
Vector 198 Occ=0.000000D+00 E= 1.339608D+00
MO Center= 3.8D-01, 5.4D-01, 3.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.799118 11 C s 126 -7.641436 5 C s
194 -6.773221 8 C s 372 5.658826 14 O s
198 5.576727 8 C s 223 5.327729 9 O s
196 4.022269 8 C py 343 -4.016841 13 O s
130 -3.905602 5 C s 317 3.837442 12 N pz
Vector 199 Occ=0.000000D+00 E= 1.344100D+00
MO Center= 1.8D-01, 4.7D-01, 2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 12.111793 13 O s 256 11.209853 10 C s
72 -10.338790 3 O s 101 -9.724442 4 C s
103 -9.374401 4 C py 257 9.306856 10 C px
161 8.652946 6 C py 259 8.662207 10 C pz
372 -8.301148 14 O s 315 -7.932867 12 N px
Vector 200 Occ=0.000000D+00 E= 1.366426D+00
MO Center= 6.7D-03, 1.6D-01, 1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -20.910848 11 C s 97 19.785709 4 C s
99 -9.151475 4 C py 314 9.104421 12 N s
283 -7.280685 11 C py 343 -6.627125 13 O s
198 5.454212 8 C s 252 5.307916 10 C s
339 5.135895 13 O s 161 4.935555 6 C py
Vector 201 Occ=0.000000D+00 E= 1.376792D+00
MO Center= 1.5D-01, 4.6D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.481565 6 C s 97 -9.798119 4 C s
101 7.147031 4 C s 159 -7.037434 6 C s
100 -5.882597 4 C pz 127 -5.623719 5 C px
129 -4.537618 5 C pz 314 -4.361672 12 N s
98 -4.255980 4 C px 194 -4.043966 8 C s
Vector 202 Occ=0.000000D+00 E= 1.384002D+00
MO Center= 5.3D-01, -4.1D-01, 3.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.810019 6 C s 97 12.279488 4 C s
126 -10.429259 5 C s 196 -7.089132 8 C py
43 -5.366779 2 N s 72 4.857673 3 O s
128 4.326292 5 C py 157 -4.126891 6 C py
259 -3.577199 10 C pz 158 -3.541330 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.404829D+00
MO Center= 1.0D-01, 5.0D-01, 8.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.572372 4 C s 281 -9.999152 11 C s
159 9.886156 6 C s 314 6.177369 12 N s
253 -6.097402 10 C px 283 6.030002 11 C py
157 -5.654139 6 C py 43 -5.500111 2 N s
256 -5.161321 10 C s 101 -4.921317 4 C s
Vector 204 Occ=0.000000D+00 E= 1.421442D+00
MO Center= 6.3D-01, 2.4D-01, 4.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.156852 6 C s 194 -11.504924 8 C s
196 -8.376576 8 C py 281 8.188374 11 C s
198 6.269335 8 C s 126 -6.135281 5 C s
43 6.056397 2 N s 223 -5.661389 9 O s
157 -5.397102 6 C py 256 -5.363832 10 C s
Vector 205 Occ=0.000000D+00 E= 1.448487D+00
MO Center= 3.2D-01, 1.2D-01, 3.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 24.518366 10 C s 281 -18.768485 11 C s
194 -13.524541 8 C s 97 11.047752 4 C s
126 -8.636498 5 C s 159 6.689050 6 C s
155 6.558157 6 C s 132 4.360502 5 C py
310 -4.232078 12 N s 282 -4.131018 11 C px
Vector 206 Occ=0.000000D+00 E= 1.462960D+00
MO Center= 2.0D-01, 4.3D-01, 2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.642414 4 C s 155 11.605741 6 C s
159 -7.917666 6 C s 281 -7.495214 11 C s
101 6.560757 4 C s 126 -6.178064 5 C s
314 -5.367433 12 N s 310 4.573875 12 N s
252 4.252119 10 C s 39 -3.869614 2 N s
Vector 207 Occ=0.000000D+00 E= 1.474623D+00
MO Center= -4.4D-01, 5.8D-01, -5.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.690566 6 C s 97 7.823145 4 C s
101 -7.838072 4 C s 39 -5.888646 2 N s
314 -5.518285 12 N s 343 4.929174 13 O s
103 -4.893306 4 C py 281 -4.260124 11 C s
194 -4.228846 8 C s 155 -3.877186 6 C s
Vector 208 Occ=0.000000D+00 E= 1.490983D+00
MO Center= 1.6D-01, 6.0D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -18.096208 11 C s 97 16.989202 4 C s
252 14.822689 10 C s 155 14.218835 6 C s
126 -12.914840 5 C s 194 -11.275930 8 C s
43 -7.368318 2 N s 99 -5.770211 4 C py
195 5.471652 8 C px 223 -5.326318 9 O s
Vector 209 Occ=0.000000D+00 E= 1.498873D+00
MO Center= 2.8D-02, 7.0D-01, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 6.590084 11 C py 99 6.045944 4 C py
97 -5.841461 4 C s 252 4.468382 10 C s
126 -4.411542 5 C s 253 -4.323084 10 C px
161 4.202256 6 C py 132 -3.882217 5 C py
310 -3.766381 12 N s 155 3.212615 6 C s
Vector 210 Occ=0.000000D+00 E= 1.512057D+00
MO Center= -5.5D-01, 4.8D-01, -6.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 14.818177 11 C s 97 -7.413993 4 C s
252 -6.818508 10 C s 99 3.737925 4 C py
198 3.262406 8 C s 43 2.993681 2 N s
130 -2.904162 5 C s 100 2.780644 4 C pz
39 2.735430 2 N s 157 -2.468163 6 C py
Vector 211 Occ=0.000000D+00 E= 1.527344D+00
MO Center= -9.4D-03, 3.7D-02, 7.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.995426 5 C s 155 -8.104868 6 C s
97 -6.575378 4 C s 223 6.235551 9 O s
198 5.980568 8 C s 195 -4.064264 8 C px
130 -3.974619 5 C s 132 3.505423 5 C py
43 3.377066 2 N s 103 -3.161369 4 C py
Vector 212 Occ=0.000000D+00 E= 1.546872D+00
MO Center= -2.8D-01, -8.6D-01, 2.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.439033 4 C s 159 -8.992297 6 C s
283 -9.019366 11 C py 155 7.204353 6 C s
99 -6.348316 4 C py 198 -5.914083 8 C s
39 -5.171538 2 N s 100 -4.904399 4 C pz
253 4.865510 10 C px 194 -4.819378 8 C s
Vector 213 Occ=0.000000D+00 E= 1.579515D+00
MO Center= 4.8D-01, 7.1D-01, 6.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.264185 5 C s 198 6.259974 8 C s
314 -3.804670 12 N s 101 3.363923 4 C s
281 3.148949 11 C s 257 -2.905838 10 C px
132 2.846609 5 C py 390 -2.758108 15 H s
194 2.737472 8 C s 160 2.662176 6 C px
Vector 214 Occ=0.000000D+00 E= 1.598780D+00
MO Center= 5.0D-01, -1.5D-01, 4.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.737550 6 C s 194 -10.825445 8 C s
126 -9.684211 5 C s 196 -4.681206 8 C py
39 4.157040 2 N s 157 -4.011533 6 C py
254 4.000632 10 C py 281 -3.488943 11 C s
160 -2.917063 6 C px 314 2.881480 12 N s
Vector 215 Occ=0.000000D+00 E= 1.622238D+00
MO Center= 1.2D-01, 8.0D-01, 3.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.530405 6 C s 281 -6.147312 11 C s
252 5.839271 10 C s 256 -3.897834 10 C s
254 3.634956 10 C py 101 -3.595195 4 C s
194 -3.473972 8 C s 310 3.465368 12 N s
223 -3.306818 9 O s 257 -3.241996 10 C px
Vector 216 Occ=0.000000D+00 E= 1.669372D+00
MO Center= -5.3D-01, 7.1D-01, -6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.458964 2 N s 194 3.227398 8 C s
198 -3.134281 8 C s 159 2.859694 6 C s
41 -2.558013 2 N py 100 2.412383 4 C pz
254 -2.404016 10 C py 103 -2.327444 4 C py
130 2.308863 5 C s 101 -2.225670 4 C s
Vector 217 Occ=0.000000D+00 E= 1.679375D+00
MO Center= 1.1D+00, -4.0D-01, 7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.613579 6 C s 200 -3.982066 8 C py
256 -3.770984 10 C s 257 -3.307003 10 C px
253 3.105609 10 C px 281 -3.106943 11 C s
314 -2.960399 12 N s 39 2.820353 2 N s
198 -2.812114 8 C s 170 -2.743103 6 C dxy
Vector 218 Occ=0.000000D+00 E= 1.697376D+00
MO Center= 2.9D-01, -5.9D-01, 2.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 12.250246 11 C s 310 -9.902504 12 N s
155 -9.108678 6 C s 126 8.855959 5 C s
39 -8.107238 2 N s 254 -7.401052 10 C py
194 7.259845 8 C s 312 -5.361867 12 N py
100 -3.965717 4 C pz 99 3.899101 4 C py
Vector 219 Occ=0.000000D+00 E= 1.702618D+00
MO Center= 1.4D-01, 2.9D-01, -5.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.385234 2 N pz 281 -3.183646 11 C s
99 -3.065263 4 C py 159 3.052036 6 C s
39 2.996819 2 N s 101 -2.845246 4 C s
155 2.751071 6 C s 103 -2.653884 4 C py
131 -2.337538 5 C px 161 2.200907 6 C py
Vector 220 Occ=0.000000D+00 E= 1.729331D+00
MO Center= -1.5D-01, -8.3D-01, 1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.187391 11 C py 99 5.914794 4 C py
97 -4.985450 4 C s 281 4.018181 11 C s
196 -3.957002 8 C py 198 -3.583045 8 C s
253 -3.295587 10 C px 310 -3.103649 12 N s
223 -3.077358 9 O s 252 2.790069 10 C s
Vector 221 Occ=0.000000D+00 E= 1.754472D+00
MO Center= 3.1D-01, -3.0D-01, 1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.161936 6 C s 101 -3.981880 4 C s
41 -3.433850 2 N py 310 3.402000 12 N s
100 3.210685 4 C pz 194 -3.158998 8 C s
103 -3.052881 4 C py 126 -2.649897 5 C s
252 2.481791 10 C s 68 2.053219 3 O s
Vector 222 Occ=0.000000D+00 E= 1.791354D+00
MO Center= 1.2D-01, -1.4D+00, 5.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.844958 12 N s 368 -3.829454 14 O s
311 -3.643637 12 N px 313 -3.621391 12 N pz
339 3.187357 13 O s 252 3.137639 10 C s
39 2.921013 2 N s 43 -2.776814 2 N s
281 -2.753471 11 C s 314 -2.633645 12 N s
Vector 223 Occ=0.000000D+00 E= 1.806117D+00
MO Center= -5.3D-01, 9.1D-01, -4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.065390 1 O s 42 4.066173 2 N pz
99 -3.735063 4 C py 126 -3.439144 5 C s
281 -3.450046 11 C s 43 3.304695 2 N s
155 3.174204 6 C s 41 2.883052 2 N py
68 -2.684362 3 O s 40 2.354832 2 N px
Vector 224 Occ=0.000000D+00 E= 1.821772D+00
MO Center= -5.8D-01, 5.2D-01, -7.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.325736 2 N py 68 -4.054457 3 O s
252 3.798033 10 C s 43 -3.201421 2 N s
42 2.846329 2 N pz 10 2.759639 1 O s
101 2.328103 4 C s 14 2.121584 1 O s
100 -2.010306 4 C pz 159 -1.984370 6 C s
Vector 225 Occ=0.000000D+00 E= 1.838836D+00
MO Center= -2.3D-01, 1.0D+00, -2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.478493 12 N s 256 -5.772183 10 C s
126 -5.142957 5 C s 310 -5.012404 12 N s
97 -4.119651 4 C s 155 3.850616 6 C s
39 3.472760 2 N s 198 3.197932 8 C s
142 -2.871098 5 C dxz 257 -2.775119 10 C px
Vector 226 Occ=0.000000D+00 E= 1.845804D+00
MO Center= -2.5D-01, -2.6D-01, -1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.153536 2 N s 43 -7.148363 2 N s
159 -6.394576 6 C s 310 6.354574 12 N s
314 -6.244361 12 N s 256 5.655696 10 C s
101 3.988726 4 C s 283 3.851861 11 C py
97 -3.475272 4 C s 198 -3.368453 8 C s
Vector 227 Occ=0.000000D+00 E= 1.876708D+00
MO Center= 1.1D-01, 9.1D-02, 4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.306160 2 N s 310 -5.292696 12 N s
155 -3.837854 6 C s 43 -3.016941 2 N s
159 -2.849936 6 C s 172 -2.815291 6 C dyy
339 2.824113 13 O s 194 -2.799226 8 C s
142 2.616629 5 C dxz 196 2.602077 8 C py
Vector 228 Occ=0.000000D+00 E= 1.883638D+00
MO Center= -5.6D-01, 1.5D-01, -2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.482729 12 N s 99 -6.231957 4 C py
283 -6.174354 11 C py 97 5.695741 4 C s
281 -5.181923 11 C s 314 -5.016054 12 N s
159 -4.607051 6 C s 256 4.239920 10 C s
155 3.783078 6 C s 39 2.633113 2 N s
Vector 229 Occ=0.000000D+00 E= 1.898712D+00
MO Center= 9.3D-02, -4.8D-01, 5.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 5.254670 11 C py 97 -4.592350 4 C s
310 4.361138 12 N s 252 3.744620 10 C s
198 -3.487948 8 C s 99 3.018956 4 C py
130 2.762938 5 C s 39 2.428890 2 N s
115 2.312268 4 C dyz 372 -2.242659 14 O s
Vector 230 Occ=0.000000D+00 E= 1.911159D+00
MO Center= 1.6D-01, 4.2D-02, -2.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.076731 2 N s 310 -5.578898 12 N s
256 -4.935809 10 C s 314 4.754543 12 N s
161 -3.587187 6 C py 257 -3.584098 10 C px
200 -3.165295 8 C py 43 -3.122249 2 N s
223 2.812214 9 O s 101 2.675858 4 C s
Vector 231 Occ=0.000000D+00 E= 1.938904D+00
MO Center= -1.9D-01, 7.6D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.038060 2 N s 97 -5.350978 4 C s
314 -4.881760 12 N s 115 -3.527320 4 C dyz
252 3.491006 10 C s 310 3.397233 12 N s
389 3.258236 15 H s 112 -2.933073 4 C dxy
144 -2.935911 5 C dyz 256 2.882511 10 C s
Vector 232 Occ=0.000000D+00 E= 1.957555D+00
MO Center= -5.8D-02, 9.3D-02, 2.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.780680 4 C s 283 -7.670868 11 C py
99 -5.740770 4 C py 281 -4.178154 11 C s
253 3.937496 10 C px 43 -3.406125 2 N s
155 3.297917 6 C s 143 3.263110 5 C dyy
389 -2.830678 15 H s 126 -2.789692 5 C s
Vector 233 Occ=0.000000D+00 E= 2.076498D+00
MO Center= 5.0D-01, -1.3D+00, 6.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.521052 12 N s 198 -3.678443 8 C s
298 3.351477 11 C dyy 194 -2.806318 8 C s
253 2.690723 10 C px 130 2.504595 5 C s
248 -2.435805 10 C s 266 -2.367727 10 C dxx
211 2.252632 8 C dyy 223 -2.254357 9 O s
Vector 234 Occ=0.000000D+00 E= 2.089007D+00
MO Center= 6.0D-01, 2.3D-02, 2.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.752487 2 N s 122 3.892905 5 C s
298 3.748187 11 C dyy 143 3.546870 5 C dyy
151 -3.366968 6 C s 93 -3.151029 4 C s
169 -3.157590 6 C dxx 176 2.818068 7 H s
389 -2.814259 15 H s 172 -2.488785 6 C dyy
Vector 235 Occ=0.000000D+00 E= 2.100134D+00
MO Center= -6.4D-01, 1.4D+00, -1.0D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.731171 11 C s 252 -6.584158 10 C s
126 5.995381 5 C s 97 -5.200413 4 C s
194 4.552341 8 C s 155 -4.016382 6 C s
310 -3.444811 12 N s 198 3.085959 8 C s
254 -3.042492 10 C py 176 -2.756229 7 H s
Vector 236 Occ=0.000000D+00 E= 2.123394D+00
MO Center= 4.5D-03, -1.5D+00, 3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.772759 10 C s 281 -4.079880 11 C s
254 3.117671 10 C py 194 -3.072000 8 C s
126 -2.449511 5 C s 97 2.206095 4 C s
155 2.203889 6 C s 39 1.999983 2 N s
314 1.920752 12 N s 198 1.879062 8 C s
Vector 237 Occ=0.000000D+00 E= 2.214558D+00
MO Center= -3.7D-01, -1.4D-01, -1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 8.117304 10 C s 198 -7.273423 8 C s
257 5.192518 10 C px 143 4.756640 5 C dyy
389 -4.694932 15 H s 310 4.503216 12 N s
259 4.138070 10 C pz 130 3.606483 5 C s
287 -3.421612 11 C py 200 3.362206 8 C py
Vector 238 Occ=0.000000D+00 E= 2.243604D+00
MO Center= -8.8D-02, 2.2D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 6.398249 7 H s 143 6.150035 5 C dyy
389 -5.448417 15 H s 171 -5.243175 6 C dxz
281 4.762247 11 C s 151 -4.737688 6 C s
122 4.443375 5 C s 169 -4.277116 6 C dxx
310 -4.067609 12 N s 174 -3.391305 6 C dzz
Vector 239 Occ=0.000000D+00 E= 2.289281D+00
MO Center= -4.0D-01, 1.6D-01, -3.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.797502 7 H s 314 -3.542290 12 N s
389 -3.537301 15 H s 155 3.448323 6 C s
143 3.376050 5 C dyy 171 -3.166274 6 C dxz
126 -2.973800 5 C s 169 -2.589051 6 C dxx
151 -2.387532 6 C s 194 -2.299430 8 C s
Vector 240 Occ=0.000000D+00 E= 2.313421D+00
MO Center= -4.5D-01, -1.5D-01, -2.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.903096 2 N s 143 -2.415263 5 C dyy
122 -2.235086 5 C s 114 2.215049 4 C dyy
298 -2.202455 11 C dyy 93 2.188664 4 C s
248 2.102290 10 C s 151 2.080648 6 C s
296 2.076542 11 C dxy 389 2.029362 15 H s
Vector 241 Occ=0.000000D+00 E= 2.381334D+00
MO Center= 1.5D-01, -8.2D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -3.740432 12 N s 298 3.672898 11 C dyy
195 -3.337813 8 C px 283 3.253707 11 C py
159 3.179536 6 C s 97 -3.024848 4 C s
99 2.979705 4 C py 266 -2.991168 10 C dxx
281 2.908980 11 C s 93 -2.398230 4 C s
Vector 242 Occ=0.000000D+00 E= 2.426429D+00
MO Center= 2.5D-01, -1.7D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.885569 6 C s 176 6.034593 7 H s
389 -5.385695 15 H s 170 -5.055794 6 C dxy
298 -5.010824 11 C dyy 126 -4.756875 5 C s
171 -4.687321 6 C dxz 209 -4.632079 8 C dxy
39 4.566189 2 N s 143 4.392954 5 C dyy
Vector 243 Occ=0.000000D+00 E= 2.495611D+00
MO Center= -2.6D-01, -1.3D+00, 2.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.026146 12 N s 314 -5.757388 12 N s
368 -5.085653 14 O s 339 -5.004578 13 O s
223 -3.706508 9 O s 68 -3.516849 3 O s
194 2.502567 8 C s 252 2.462702 10 C s
39 2.426101 2 N s 312 -2.304599 12 N py
Vector 244 Occ=0.000000D+00 E= 2.509776D+00
MO Center= -5.5D-01, 1.4D+00, -9.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.377620 2 N s 68 -6.665183 3 O s
10 -4.758518 1 O s 310 -4.371582 12 N s
281 3.879133 11 C s 97 -3.826872 4 C s
101 -3.575918 4 C s 70 3.527461 3 O py
159 3.334098 6 C s 43 -3.225402 2 N s
Vector 245 Occ=0.000000D+00 E= 2.520311D+00
MO Center= -6.6D-03, 8.6D-01, -2.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.406597 7 H s 143 2.872032 5 C dyy
389 -2.822898 15 H s 39 2.759513 2 N s
252 -2.684197 10 C s 170 -2.662238 6 C dxy
126 2.640706 5 C s 209 -2.636858 8 C dxy
113 -2.574670 4 C dxz 171 -2.582524 6 C dxz
Vector 246 Occ=0.000000D+00 E= 2.536666D+00
MO Center= 6.6D-01, -9.7D-01, 4.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -5.372285 14 O s 159 5.216538 6 C s
256 -5.199055 10 C s 223 4.770265 9 O s
155 -4.393523 6 C s 209 4.066310 8 C dxy
257 -3.555992 10 C px 200 -3.283671 8 C py
170 3.073214 6 C dxy 281 -2.972260 11 C s
Vector 247 Occ=0.000000D+00 E= 2.560012D+00
MO Center= 2.2D-01, -1.2D+00, 3.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.186426 13 O s 223 -6.277163 9 O s
10 5.155355 1 O s 281 -4.829395 11 C s
313 -4.760346 12 N pz 195 4.259134 8 C px
155 4.204834 6 C s 97 3.995129 4 C s
368 -3.949629 14 O s 252 3.812934 10 C s
Vector 248 Occ=0.000000D+00 E= 2.571682D+00
MO Center= -7.3D-01, 9.5D-01, -1.1D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.291455 1 O s 159 6.672436 6 C s
68 -6.051917 3 O s 41 5.798240 2 N py
101 -4.618114 4 C s 42 4.273099 2 N pz
339 -3.769917 13 O s 13 3.541824 1 O pz
99 -3.462880 4 C py 72 -3.309498 3 O s
Vector 249 Occ=0.000000D+00 E= 2.598144D+00
MO Center= 6.8D-01, -1.3D+00, 4.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.446098 9 O s 159 -6.573126 6 C s
368 -3.834507 14 O s 256 3.777319 10 C s
194 -3.531868 8 C s 101 3.399580 4 C s
190 -3.356401 8 C s 200 3.091915 8 C py
252 -3.104794 10 C s 253 2.909700 10 C px
Vector 250 Occ=0.000000D+00 E= 2.681849D+00
MO Center= -1.9D-01, -1.6D+00, 4.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.332987 12 N s 97 3.404834 4 C s
281 -3.186709 11 C s 343 -2.899440 13 O s
43 -2.803775 2 N s 372 -2.777690 14 O s
326 2.433290 12 N dxz 256 -2.307823 10 C s
368 2.262807 14 O s 14 2.094260 1 O s
Vector 251 Occ=0.000000D+00 E= 2.689449D+00
MO Center= -7.5D-01, 1.8D+00, -1.2D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.772463 2 N s 314 3.737230 12 N s
57 3.373531 2 N dyz 14 -3.069389 1 O s
72 -2.606320 3 O s 68 2.001977 3 O s
256 -1.972112 10 C s 343 -1.981895 13 O s
259 -1.867209 10 C pz 54 1.836494 2 N dxy
Vector 252 Occ=0.000000D+00 E= 2.747881D+00
MO Center= 5.9D-01, 3.2D-01, 7.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.931882 8 C s 130 -3.879991 5 C s
252 3.216753 10 C s 283 3.138391 11 C py
97 -2.731919 4 C s 39 2.312282 2 N s
310 -2.302772 12 N s 99 1.945286 4 C py
372 1.872301 14 O s 101 1.783909 4 C s
Vector 253 Occ=0.000000D+00 E= 2.825807D+00
MO Center= 6.9D-01, 6.2D-01, 6.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.060995 2 N s 97 -2.559177 4 C s
223 2.246572 9 O s 159 -2.015878 6 C s
310 -1.885146 12 N s 389 -1.787577 15 H s
314 -1.778682 12 N s 283 1.748325 11 C py
101 1.531690 4 C s 196 1.526489 8 C py
Vector 254 Occ=0.000000D+00 E= 2.862883D+00
MO Center= 7.9D-01, 1.3D+00, 9.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.330124 7 H s 223 -3.926750 9 O s
155 3.715084 6 C s 97 -3.504218 4 C s
389 2.975829 15 H s 195 2.922772 8 C px
283 2.860668 11 C py 99 2.339502 4 C py
156 -2.278279 6 C px 196 -2.274544 8 C py
Vector 255 Occ=0.000000D+00 E= 2.912516D+00
MO Center= 6.7D-01, 4.4D-01, 6.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.297166 5 C s 155 -5.793860 6 C s
128 -3.675780 5 C py 156 2.627584 6 C px
389 2.325801 15 H s 97 -2.176015 4 C s
252 -2.085748 10 C s 198 -1.996023 8 C s
158 1.935434 6 C pz 130 1.899061 5 C s
Vector 256 Occ=0.000000D+00 E= 2.933399D+00
MO Center= -9.4D-02, 1.2D-01, -2.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -4.838201 11 C s 155 4.540600 6 C s
126 -2.926876 5 C s 99 -2.308472 4 C py
389 -2.251925 15 H s 176 2.214402 7 H s
143 2.191030 5 C dyy 161 2.053050 6 C py
151 -1.977503 6 C s 122 1.924012 5 C s
Vector 257 Occ=0.000000D+00 E= 2.948678D+00
MO Center= 5.0D-01, 3.1D-01, 4.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.575687 6 C s 314 2.985505 12 N s
126 -2.873756 5 C s 223 -1.816945 9 O s
156 -1.796925 6 C px 176 1.803442 7 H s
159 -1.692873 6 C s 158 -1.671074 6 C pz
101 1.506117 4 C s 151 -1.439908 6 C s
Vector 258 Occ=0.000000D+00 E= 2.976067D+00
MO Center= 5.9D-01, 3.5D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.097636 6 C s 256 4.647369 10 C s
159 -4.443175 6 C s 126 -3.724427 5 C s
200 2.634112 8 C py 252 2.479527 10 C s
194 -2.421328 8 C s 389 -2.428231 15 H s
287 -2.415549 11 C py 161 2.335949 6 C py
Vector 259 Occ=0.000000D+00 E= 3.049487D+00
MO Center= -4.3D-02, 1.6D-01, 1.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.457779 5 C s 314 1.842099 12 N s
155 -1.722885 6 C s 252 -1.675331 10 C s
343 -1.580617 13 O s 122 -1.428318 5 C s
159 -1.341631 6 C s 41 1.331938 2 N py
68 -1.281983 3 O s 339 1.232135 13 O s
Vector 260 Occ=0.000000D+00 E= 3.080857D+00
MO Center= 4.6D-01, 4.8D-01, 4.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.051325 5 C s 155 -4.557892 6 C s
198 3.441277 8 C s 314 3.191330 12 N s
43 2.972560 2 N s 128 -2.575882 5 C py
97 -2.278514 4 C s 10 2.233889 1 O s
122 -2.030525 5 C s 310 -2.035605 12 N s
Vector 261 Occ=0.000000D+00 E= 3.099103D+00
MO Center= 3.7D-01, 5.4D-01, 3.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.410676 10 C s 159 3.389624 6 C s
155 2.602077 6 C s 281 -2.136229 11 C s
39 2.120231 2 N s 101 -1.974508 4 C s
14 -1.768717 1 O s 10 1.753116 1 O s
368 1.597256 14 O s 99 -1.560839 4 C py
Vector 262 Occ=0.000000D+00 E= 3.133030D+00
MO Center= -1.3D-01, 2.2D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.441352 6 C s 101 3.253507 4 C s
43 -2.919344 2 N s 14 2.881530 1 O s
97 -2.765532 4 C s 372 2.316371 14 O s
155 1.901123 6 C s 267 1.884389 10 C dxy
10 -1.869406 1 O s 277 1.697452 11 C s
Vector 263 Occ=0.000000D+00 E= 3.149719D+00
MO Center= 5.6D-01, -1.6D-01, 3.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.119127 9 O s 198 6.280091 8 C s
155 -6.111268 6 C s 126 4.669961 5 C s
372 4.023185 14 O s 130 -3.805381 5 C s
101 2.851226 4 C s 194 2.828109 8 C s
195 -2.794502 8 C px 159 -2.745379 6 C s
Vector 264 Occ=0.000000D+00 E= 3.163086D+00
MO Center= 5.2D-01, -9.1D-01, 6.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.755274 12 N s 343 -6.217516 13 O s
339 5.820801 13 O s 223 4.782141 9 O s
198 4.033884 8 C s 126 3.460695 5 C s
256 -2.865512 10 C s 281 2.781210 11 C s
155 -2.517445 6 C s 101 2.358158 4 C s
Vector 265 Occ=0.000000D+00 E= 3.179817D+00
MO Center= -6.7D-02, 4.5D-01, 1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.824677 6 C s 314 -3.598362 12 N s
126 -3.043611 5 C s 194 -2.650292 8 C s
283 -2.603088 11 C py 368 -2.295233 14 O s
372 2.188181 14 O s 72 2.156138 3 O s
128 1.815500 5 C py 99 -1.774329 4 C py
Vector 266 Occ=0.000000D+00 E= 3.209385D+00
MO Center= -2.1D-01, 1.6D-01, -3.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.233547 2 N s 72 -7.571598 3 O s
101 -6.834174 4 C s 103 -5.401437 4 C py
314 -5.320503 12 N s 68 5.172458 3 O s
368 -5.136483 14 O s 372 4.891720 14 O s
10 4.851402 1 O s 223 4.624531 9 O s
Vector 267 Occ=0.000000D+00 E= 3.232715D+00
MO Center= -4.4D-01, 9.2D-01, -9.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.112855 1 O s 10 -8.702565 1 O s
43 -6.865359 2 N s 72 -5.482196 3 O s
45 5.319442 2 N py 198 -4.792051 8 C s
46 3.985476 2 N pz 314 -3.471019 12 N s
343 3.257181 13 O s 126 2.818087 5 C s
Vector 268 Occ=0.000000D+00 E= 3.237810D+00
MO Center= 2.0D-01, 1.3D+00, -4.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.337951 3 O s 101 6.536125 4 C s
159 -6.491090 6 C s 68 -6.116243 3 O s
103 5.072911 4 C py 45 -4.879407 2 N py
43 -4.121817 2 N s 194 3.994833 8 C s
155 -3.835137 6 C s 131 3.468461 5 C px
Vector 269 Occ=0.000000D+00 E= 3.252795D+00
MO Center= -1.5D-01, -7.7D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.102216 14 O s 343 -8.856247 13 O s
368 -7.262273 14 O s 339 5.879084 13 O s
317 5.804848 12 N pz 14 5.059105 1 O s
315 5.024037 12 N px 10 -4.604212 1 O s
159 3.751048 6 C s 198 3.450853 8 C s
Vector 270 Occ=0.000000D+00 E= 3.260873D+00
MO Center= 2.1D-01, -1.7D-01, 1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.739898 14 O s 72 6.415193 3 O s
343 -6.387459 13 O s 223 -6.086907 9 O s
14 -5.670723 1 O s 368 -5.614555 14 O s
68 -5.348509 3 O s 10 4.994232 1 O s
339 4.978454 13 O s 317 3.993272 12 N pz
Vector 271 Occ=0.000000D+00 E= 3.262462D+00
MO Center= -8.8D-02, -2.6D-01, 2.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.389946 12 N s 43 9.093452 2 N s
72 -8.409086 3 O s 343 -7.675387 13 O s
159 7.362949 6 C s 101 -6.575301 4 C s
339 6.077006 13 O s 68 5.711360 3 O s
368 4.107206 14 O s 256 -3.621677 10 C s
Vector 272 Occ=0.000000D+00 E= 3.292289D+00
MO Center= 6.3D-01, 6.2D-01, 5.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.082799 9 O s 252 -5.753945 10 C s
198 4.912041 8 C s 72 3.788655 3 O s
97 3.227935 4 C s 68 -2.900987 3 O s
101 2.742175 4 C s 43 -2.726641 2 N s
195 -2.664693 8 C px 130 -2.479047 5 C s
Vector 273 Occ=0.000000D+00 E= 3.302836D+00
MO Center= -4.3D-03, 1.6D-03, 1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.252495 13 O s 72 -6.044821 3 O s
314 -5.272980 12 N s 198 -4.909024 8 C s
68 4.334099 3 O s 256 4.174077 10 C s
259 4.062779 10 C pz 372 -4.027554 14 O s
315 -3.869072 12 N px 317 -3.880978 12 N pz
Vector 274 Occ=0.000000D+00 E= 3.336612D+00
MO Center= 3.0D-01, 4.2D-01, 3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.825586 9 O s 252 -4.058958 10 C s
159 -3.388042 6 C s 126 3.334333 5 C s
195 -2.949117 8 C px 10 -2.743301 1 O s
43 -2.354268 2 N s 372 -2.104151 14 O s
368 2.081965 14 O s 155 -1.877405 6 C s
Vector 275 Occ=0.000000D+00 E= 3.345302D+00
MO Center= 3.8D-01, 6.8D-01, 4.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.391220 10 C s 194 -3.802609 8 C s
198 2.304078 8 C s 372 2.258893 14 O s
126 -2.220331 5 C s 314 -2.152238 12 N s
130 -2.138442 5 C s 368 -1.934638 14 O s
248 -1.773334 10 C s 281 1.781788 11 C s
Vector 276 Occ=0.000000D+00 E= 3.364400D+00
MO Center= 3.4D-01, 2.6D-01, 3.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.258873 4 C s 43 -2.879437 2 N s
159 2.556354 6 C s 14 2.354741 1 O s
126 -2.307369 5 C s 314 2.186046 12 N s
176 1.867419 7 H s 93 -1.830164 4 C s
45 1.584896 2 N py 194 -1.545215 8 C s
Vector 277 Occ=0.000000D+00 E= 3.382316D+00
MO Center= 4.6D-01, 8.7D-01, 4.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.029760 6 C s 194 -6.240976 8 C s
97 4.224600 4 C s 281 -4.139029 11 C s
128 4.091608 5 C py 126 -3.538067 5 C s
198 3.399826 8 C s 256 -3.055100 10 C s
99 -2.824776 4 C py 157 -2.838535 6 C py
Vector 278 Occ=0.000000D+00 E= 3.407281D+00
MO Center= 5.4D-01, 6.1D-01, 6.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.916338 5 C s 159 -6.160173 6 C s
256 4.940868 10 C s 343 4.483316 13 O s
339 -3.402535 13 O s 259 3.059868 10 C pz
314 -2.963862 12 N s 257 2.903278 10 C px
97 -2.825952 4 C s 194 2.768539 8 C s
Vector 279 Occ=0.000000D+00 E= 3.452885D+00
MO Center= 9.8D-01, 3.8D-01, 8.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.936794 6 C s 126 5.665278 5 C s
194 4.576361 8 C s 97 -3.545128 4 C s
252 -3.357142 10 C s 281 2.395140 11 C s
156 2.350645 6 C px 128 -2.300444 5 C py
158 2.140594 6 C pz 310 2.097349 12 N s
Vector 280 Occ=0.000000D+00 E= 3.468449D+00
MO Center= 8.3D-01, -5.8D-02, 6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.067619 6 C s 97 2.732883 4 C s
339 -2.743284 13 O s 101 -2.370639 4 C s
157 -1.915065 6 C py 343 1.861122 13 O s
212 -1.720356 8 C dyz 131 -1.620273 5 C px
252 -1.615006 10 C s 368 1.615635 14 O s
Vector 281 Occ=0.000000D+00 E= 3.487874D+00
MO Center= 2.9D-01, 1.4D-01, 3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.907434 6 C s 97 2.818008 4 C s
252 -2.327633 10 C s 39 -1.982898 2 N s
68 1.980502 3 O s 126 -1.827504 5 C s
122 1.672603 5 C s 194 -1.639556 8 C s
281 1.554286 11 C s 266 -1.441901 10 C dxx
Vector 282 Occ=0.000000D+00 E= 3.517460D+00
MO Center= 5.0D-01, 8.3D-02, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.908325 11 C s 310 -3.299950 12 N s
159 3.276637 6 C s 101 -3.209953 4 C s
194 -3.109526 8 C s 254 -2.734699 10 C py
339 2.590738 13 O s 209 -2.445917 8 C dxy
223 -2.183860 9 O s 190 1.952628 8 C s
Vector 283 Occ=0.000000D+00 E= 3.524968D+00
MO Center= 6.2D-01, 5.2D-01, 5.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -5.141834 10 C s 159 4.864420 6 C s
101 -3.908039 4 C s 97 2.896178 4 C s
39 -2.844253 2 N s 195 -2.097585 8 C px
170 -1.863197 6 C dxy 314 1.833565 12 N s
194 -1.697621 8 C s 283 -1.697475 11 C py
Vector 284 Occ=0.000000D+00 E= 3.546022D+00
MO Center= 6.9D-02, 1.0D+00, 2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.052460 5 C s 252 -3.649496 10 C s
100 -3.447868 4 C pz 281 3.406371 11 C s
98 -2.990239 4 C px 97 -2.693911 4 C s
389 -2.087750 15 H s 129 -1.990466 5 C pz
282 1.937991 11 C px 283 -1.803720 11 C py
Vector 285 Occ=0.000000D+00 E= 3.559426D+00
MO Center= 7.2D-01, 1.3D-01, 5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.179695 11 C s 97 -4.297146 4 C s
194 3.579567 8 C s 252 -3.280677 10 C s
195 -3.226008 8 C px 253 -3.094175 10 C px
256 -2.786957 10 C s 283 2.441949 11 C py
254 -2.379898 10 C py 198 2.358587 8 C s
Vector 286 Occ=0.000000D+00 E= 3.576018D+00
MO Center= 3.4D-01, 3.0D-01, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.584850 4 C s 126 -6.039540 5 C s
281 -4.513566 11 C s 155 4.405607 6 C s
128 3.544639 5 C py 194 -3.426973 8 C s
159 2.940469 6 C s 156 -2.583233 6 C px
256 -2.401244 10 C s 257 -2.408502 10 C px
Vector 287 Occ=0.000000D+00 E= 3.602978D+00
MO Center= 2.1D-01, 1.1D-01, 1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.061195 11 C s 97 -5.148142 4 C s
194 4.719703 8 C s 252 -3.167947 10 C s
99 3.069340 4 C py 283 2.833031 11 C py
155 -2.612530 6 C s 198 -2.318478 8 C s
159 -2.078760 6 C s 257 1.984587 10 C px
Vector 288 Occ=0.000000D+00 E= 3.633905D+00
MO Center= -4.6D-02, 5.5D-01, -6.1D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.053071 8 C s 252 -3.739792 10 C s
155 -2.901080 6 C s 314 2.722422 12 N s
253 -2.151913 10 C px 343 -1.583953 13 O s
159 1.536321 6 C s 256 -1.483827 10 C s
99 1.423487 4 C py 195 -1.422457 8 C px
Vector 289 Occ=0.000000D+00 E= 3.642676D+00
MO Center= 5.0D-01, 7.9D-01, 6.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.911776 6 C s 161 -2.716334 6 C py
198 -2.449236 8 C s 281 2.331527 11 C s
159 2.283804 6 C s 130 2.102974 5 C s
128 2.039932 5 C py 126 -2.008901 5 C s
158 -1.806199 6 C pz 200 -1.797734 8 C py
Vector 290 Occ=0.000000D+00 E= 3.663315D+00
MO Center= 2.0D-01, 2.1D-02, 2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.839621 4 C s 281 -4.692873 11 C s
198 -3.152910 8 C s 99 -2.863597 4 C py
159 -2.279343 6 C s 130 2.250411 5 C s
196 2.245918 8 C py 157 2.022633 6 C py
194 2.022983 8 C s 283 -1.880203 11 C py
Vector 291 Occ=0.000000D+00 E= 3.678349D+00
MO Center= 1.1D-01, 2.6D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.414327 10 C s 194 -5.899012 8 C s
281 -5.710984 11 C s 97 4.575485 4 C s
126 -3.343082 5 C s 155 3.210853 6 C s
254 2.404101 10 C py 172 -2.317076 6 C dyy
122 2.218651 5 C s 389 -2.137549 15 H s
Vector 292 Occ=0.000000D+00 E= 3.695360D+00
MO Center= 2.6D-01, 4.5D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.986917 11 C s 176 -2.707784 7 H s
254 -2.716653 10 C py 253 2.239891 10 C px
314 -2.241293 12 N s 151 2.226038 6 C s
310 -2.183750 12 N s 122 -2.160308 5 C s
389 2.064972 15 H s 169 1.936792 6 C dxx
Vector 293 Occ=0.000000D+00 E= 3.730832D+00
MO Center= 4.2D-01, 3.1D-01, 3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.967242 4 C s 281 -4.640173 11 C s
252 4.159374 10 C s 159 -3.490481 6 C s
283 -3.478992 11 C py 126 -3.343055 5 C s
256 2.869347 10 C s 155 2.822788 6 C s
267 2.653617 10 C dxy 99 -2.578942 4 C py
Vector 294 Occ=0.000000D+00 E= 3.793979D+00
MO Center= -1.2D-01, 4.7D-01, 9.9D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.976426 15 H s 256 3.896251 10 C s
159 -3.566391 6 C s 143 -3.336561 5 C dyy
161 3.200389 6 C py 200 3.166018 8 C py
257 3.157166 10 C px 283 -2.517374 11 C py
115 -2.480105 4 C dyz 194 -2.245716 8 C s
Vector 295 Occ=0.000000D+00 E= 3.807892D+00
MO Center= 4.6D-01, 3.9D-02, 4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.612774 4 C s 194 -4.370981 8 C s
283 -4.008036 11 C py 99 -3.344653 4 C py
155 3.229516 6 C s 267 2.822701 10 C dxy
156 -2.461659 6 C px 253 2.396578 10 C px
211 2.289460 8 C dyy 281 -2.223322 11 C s
Vector 296 Occ=0.000000D+00 E= 3.819795D+00
MO Center= -8.0D-02, 5.2D-01, 1.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.515453 11 C s 155 3.074743 6 C s
176 3.027445 7 H s 198 2.931209 8 C s
151 -2.879881 6 C s 252 -2.734185 10 C s
126 -2.601263 5 C s 99 2.309615 4 C py
97 -2.249315 4 C s 130 -2.247090 5 C s
Vector 297 Occ=0.000000D+00 E= 3.860066D+00
MO Center= 2.3D-01, 6.7D-01, 2.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.217507 6 C s 114 -2.605593 4 C dyy
283 2.603850 11 C py 159 -2.504338 6 C s
101 2.388261 4 C s 209 2.092032 8 C dxy
95 2.067120 4 C py 277 2.072632 11 C s
298 2.069715 11 C dyy 72 1.923487 3 O s
Vector 298 Occ=0.000000D+00 E= 3.913672D+00
MO Center= -8.0D-02, 5.4D-01, -6.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.473625 10 C s 281 -8.142871 11 C s
97 6.812222 4 C s 194 -6.543939 8 C s
126 -5.842042 5 C s 155 5.793693 6 C s
159 4.123539 6 C s 254 3.427208 10 C py
101 -3.178147 4 C s 128 2.758242 5 C py
Vector 299 Occ=0.000000D+00 E= 3.923437D+00
MO Center= 3.0D-01, -3.7D-01, 5.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.565112 10 C s 281 -4.571869 11 C s
126 -4.243182 5 C s 194 -3.743166 8 C s
97 3.669232 4 C s 254 2.515696 10 C py
314 2.197294 12 N s 198 2.003061 8 C s
389 -1.967009 15 H s 143 1.912082 5 C dyy
Vector 300 Occ=0.000000D+00 E= 3.952812D+00
MO Center= 1.0D+00, 1.5D+00, 1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.281324 8 C s 130 -2.702882 5 C s
101 2.210561 4 C s 126 2.099392 5 C s
159 -1.771896 6 C s 100 -1.605092 4 C pz
43 -1.544015 2 N s 257 -1.154840 10 C px
283 -1.146761 11 C py 98 -1.118780 4 C px
Vector 301 Occ=0.000000D+00 E= 3.965928D+00
MO Center= 7.4D-01, 5.0D-01, 7.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 -4.748601 6 C dxy 155 4.715601 6 C s
176 4.738556 7 H s 281 -4.058268 11 C s
171 -3.629377 6 C dxz 254 2.637805 10 C py
126 -2.545848 5 C s 161 -2.387662 6 C py
209 -2.385123 8 C dxy 173 -2.248901 6 C dyz
Vector 302 Occ=0.000000D+00 E= 3.982582D+00
MO Center= 2.3D-01, 7.2D-01, 3.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.842708 5 C s 97 -6.908578 4 C s
155 -6.016168 6 C s 281 5.783816 11 C s
122 -5.129460 5 C s 143 -4.694730 5 C dyy
389 4.581882 15 H s 151 3.556746 6 C s
176 -3.525219 7 H s 252 -3.208654 10 C s
Vector 303 Occ=0.000000D+00 E= 4.005582D+00
MO Center= 9.0D-01, 1.8D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.581264 6 C s 155 3.418540 6 C s
126 -2.863424 5 C s 194 -2.704231 8 C s
281 -2.203280 11 C s 101 -2.087346 4 C s
252 1.962274 10 C s 97 1.769308 4 C s
170 1.719477 6 C dxy 209 1.681182 8 C dxy
Vector 304 Occ=0.000000D+00 E= 4.077280D+00
MO Center= 4.7D-01, 1.7D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.122812 4 C s 298 -4.005058 11 C dyy
97 -3.831882 4 C s 277 -3.470512 11 C s
151 3.111252 6 C s 281 3.099476 11 C s
114 2.814927 4 C dyy 172 2.634711 6 C dyy
198 2.615091 8 C s 176 -2.547213 7 H s
Vector 305 Occ=0.000000D+00 E= 4.128760D+00
MO Center= 8.5D-01, 4.3D-01, 7.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.965274 15 H s 252 -2.669905 10 C s
143 -2.593942 5 C dyy 209 2.447701 8 C dxy
171 2.375720 6 C dxz 170 2.236237 6 C dxy
159 2.212814 6 C s 176 -2.218069 7 H s
97 1.987203 4 C s 223 -1.864223 9 O s
Vector 306 Occ=0.000000D+00 E= 4.154123D+00
MO Center= 6.6D-01, 1.1D+00, 7.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.517913 4 C s 126 -3.468698 5 C s
256 3.235316 10 C s 252 -2.761745 10 C s
194 2.419124 8 C s 200 2.321257 8 C py
257 2.303860 10 C px 161 2.250195 6 C py
281 -2.016351 11 C s 93 -1.871660 4 C s
Vector 307 Occ=0.000000D+00 E= 4.216747D+00
MO Center= 9.9D-01, 1.6D+00, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.734006 6 C s 159 -5.819011 6 C s
127 -4.584302 5 C px 126 -4.544342 5 C s
157 4.530255 6 C py 198 -4.045992 8 C s
156 -3.697855 6 C px 99 -3.585153 4 C py
101 3.581919 4 C s 129 -3.281272 5 C pz
Vector 308 Occ=0.000000D+00 E= 4.253257D+00
MO Center= 1.0D+00, 5.7D-01, 9.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.277347 7 H s 159 3.855864 6 C s
171 -3.336322 6 C dxz 252 2.899420 10 C s
101 -2.862906 4 C s 155 -2.712665 6 C s
389 -2.685362 15 H s 194 2.435277 8 C s
281 -2.410591 11 C s 143 2.326072 5 C dyy
Vector 309 Occ=0.000000D+00 E= 4.308937D+00
MO Center= 1.3D-01, 5.6D-01, 2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 4.061757 11 C dyy 115 -3.391977 4 C dyz
209 3.017097 8 C dxy 170 2.864826 6 C dxy
281 2.868665 11 C s 151 -2.694027 6 C s
172 -2.641922 6 C dyy 277 2.615344 11 C s
198 2.592826 8 C s 266 -2.576224 10 C dxx
Vector 310 Occ=0.000000D+00 E= 4.400604D+00
MO Center= -5.5D-01, -9.8D-01, -8.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.230823 11 C py 99 2.798534 4 C py
198 -2.503370 8 C s 97 -2.117871 4 C s
253 -1.822169 10 C px 281 1.658832 11 C s
101 -1.607598 4 C s 343 1.557694 13 O s
130 1.536615 5 C s 317 -1.480266 12 N pz
Vector 311 Occ=0.000000D+00 E= 4.436935D+00
MO Center= -7.8D-01, 6.9D-01, -8.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.744882 6 C s 101 -6.683184 4 C s
103 -3.413829 4 C py 131 -3.183676 5 C px
72 -2.709425 3 O s 104 -2.634072 4 C pz
45 2.491090 2 N py 133 -2.204574 5 C pz
130 -2.055892 5 C s 160 -1.986323 6 C px
Vector 312 Occ=0.000000D+00 E= 4.523861D+00
MO Center= -2.7D-02, 5.0D-01, 9.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.634659 11 C s 126 3.427344 5 C s
97 2.470659 4 C s 277 1.585707 11 C s
93 -1.270874 4 C s 223 1.219342 9 O s
132 1.154902 5 C py 249 1.152352 10 C px
176 -1.105642 7 H s 122 -1.024270 5 C s
Vector 313 Occ=0.000000D+00 E= 4.609124D+00
MO Center= -2.0D-01, -9.4D-01, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.891946 4 C s 198 2.676132 8 C s
389 -2.596207 15 H s 143 2.217013 5 C dyy
159 -1.978735 6 C s 97 1.954745 4 C s
176 1.956198 7 H s 103 1.817148 4 C py
252 -1.765761 10 C s 133 1.620368 5 C pz
Vector 314 Occ=0.000000D+00 E= 4.691325D+00
MO Center= -6.4D-01, 1.5D+00, -8.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.277323 2 N s 126 -2.018006 5 C s
252 1.872651 10 C s 101 1.814848 4 C s
122 1.662466 5 C s 114 -1.625992 4 C dyy
248 -1.616043 10 C s 93 -1.543567 4 C s
159 -1.400006 6 C s 298 1.378290 11 C dyy
Vector 315 Occ=0.000000D+00 E= 4.749259D+00
MO Center= 1.2D-01, -2.8D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.595066 15 H s 176 -3.134440 7 H s
143 -2.909975 5 C dyy 97 -2.551382 4 C s
171 2.306001 6 C dxz 310 -2.082582 12 N s
93 2.003426 4 C s 159 -1.714282 6 C s
144 -1.681572 5 C dyz 101 1.662633 4 C s
Vector 316 Occ=0.000000D+00 E= 4.804796D+00
MO Center= -4.8D-01, 1.3D+00, -5.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.171465 6 C s 126 2.137539 5 C s
256 -1.571853 10 C s 298 -1.219570 11 C dyy
257 -1.089523 10 C px 283 -1.057532 11 C py
48 1.044411 2 N dxy 54 -0.994718 2 N dxy
99 -0.986936 4 C py 132 0.973714 5 C py
Vector 317 Occ=0.000000D+00 E= 4.828746D+00
MO Center= 8.6D-01, 5.4D-01, 9.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.256576 6 C s 194 1.648221 8 C s
389 1.443398 15 H s 177 -1.330989 7 H s
160 1.282856 6 C px 130 1.254150 5 C s
176 -1.206268 7 H s 126 1.199444 5 C s
200 -1.174437 8 C py 201 -1.165293 8 C pz
Vector 318 Occ=0.000000D+00 E= 4.853577D+00
MO Center= -2.4D-01, -6.0D-01, 3.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.642062 10 C s 256 2.378517 10 C s
281 -2.166539 11 C s 200 1.699516 8 C py
257 1.624980 10 C px 159 -1.560909 6 C s
310 -1.379403 12 N s 283 1.359376 11 C py
161 1.224343 6 C py 259 1.111701 10 C pz
Vector 319 Occ=0.000000D+00 E= 4.863940D+00
MO Center= -7.5D-01, 1.2D+00, -9.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.858441 10 C s 281 -2.369273 11 C s
126 -2.059394 5 C s 155 1.518317 6 C s
310 -1.487717 12 N s 39 1.215811 2 N s
97 1.203616 4 C s 389 -1.119872 15 H s
128 1.055827 5 C py 122 1.018864 5 C s
Vector 320 Occ=0.000000D+00 E= 4.898024D+00
MO Center= -4.2D-01, -1.6D+00, 1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.047183 11 C s 97 -3.276607 4 C s
252 -2.992497 10 C s 155 -2.535305 6 C s
126 1.730392 5 C s 254 -1.545416 10 C py
223 1.416333 9 O s 198 1.272497 8 C s
196 1.218204 8 C py 253 1.197156 10 C px
Vector 321 Occ=0.000000D+00 E= 4.995224D+00
MO Center= -4.8D-01, 5.6D-01, -4.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.289902 3 O s 310 2.220153 12 N s
45 -1.699631 2 N py 14 -1.623540 1 O s
281 -1.365492 11 C s 298 1.349074 11 C dyy
95 1.342191 4 C py 97 1.121355 4 C s
277 1.115426 11 C s 268 -1.086042 10 C dxz
Vector 322 Occ=0.000000D+00 E= 5.001121D+00
MO Center= -1.8D-01, -1.7D+00, 4.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.014068 13 O s 372 -2.149184 14 O s
317 -1.968092 12 N pz 315 -1.892351 12 N px
310 -1.479933 12 N s 314 -1.445873 12 N s
256 1.412524 10 C s 259 1.348144 10 C pz
97 1.224592 4 C s 328 -1.179594 12 N dyz
Vector 323 Occ=0.000000D+00 E= 5.022014D+00
MO Center= -5.4D-01, 1.4D+00, -9.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.387176 8 C s 343 -1.546118 13 O s
14 -1.520936 1 O s 130 -1.523571 5 C s
97 -1.385451 4 C s 317 1.152254 12 N pz
372 1.089798 14 O s 159 1.038543 6 C s
257 -0.976284 10 C px 161 0.970202 6 C py
Vector 324 Occ=0.000000D+00 E= 5.043106D+00
MO Center= -1.1D+00, 2.1D+00, -1.7D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 1.622482 10 C s 155 1.133889 6 C s
281 -1.106759 11 C s 161 -1.079537 6 C py
7 -1.008922 1 O px 126 -0.974125 5 C s
131 0.977698 5 C px 65 -0.921703 3 O px
104 0.914982 4 C pz 101 0.907054 4 C s
Vector 325 Occ=0.000000D+00 E= 5.045297D+00
MO Center= -4.4D-01, -9.0D-01, -6.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -5.072005 10 C s 198 4.812475 8 C s
257 -4.002740 10 C px 259 -3.524250 10 C pz
372 2.882685 14 O s 159 2.843441 6 C s
315 2.819060 12 N px 72 2.690805 3 O s
45 -2.577717 2 N py 14 -2.474494 1 O s
Vector 326 Occ=0.000000D+00 E= 5.056340D+00
MO Center= -6.2D-01, -5.3D-01, -3.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.416362 6 C s 198 -2.122959 8 C s
200 -2.028093 8 C py 281 -1.719054 11 C s
314 1.694925 12 N s 130 1.444064 5 C s
14 1.272079 1 O s 258 1.248540 10 C py
160 1.203915 6 C px 43 -1.187980 2 N s
Vector 327 Occ=0.000000D+00 E= 5.058252D+00
MO Center= -6.9D-01, -2.0D+00, -3.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.494048 6 C s 256 -2.224661 10 C s
257 -1.995381 10 C px 97 1.636187 4 C s
14 1.516582 1 O s 281 -1.406859 11 C s
283 -1.388558 11 C py 287 1.386618 11 C py
200 -1.351164 8 C py 45 1.332651 2 N py
Vector 328 Occ=0.000000D+00 E= 5.073851D+00
MO Center= -1.6D-01, -6.5D-01, 1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.238743 8 C s 314 -2.209447 12 N s
130 -2.182241 5 C s 43 -2.018798 2 N s
281 -1.911442 11 C s 159 -1.702594 6 C s
101 1.659047 4 C s 97 1.627843 4 C s
194 -1.371406 8 C s 343 1.282696 13 O s
Vector 329 Occ=0.000000D+00 E= 5.088630D+00
MO Center= -4.4D-01, 1.1D+00, -7.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.343819 8 C s 130 -3.296263 5 C s
101 3.276684 4 C s 256 -3.176921 10 C s
257 -2.316884 10 C px 259 -2.121371 10 C pz
43 2.021526 2 N s 57 1.937951 2 N dyz
115 -1.811746 4 C dyz 102 1.728014 4 C px
Vector 330 Occ=0.000000D+00 E= 5.116240D+00
MO Center= 1.3D+00, -8.6D-01, 7.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.604269 6 C s 201 -1.928435 8 C pz
257 -1.735962 10 C px 256 -1.520361 10 C s
200 -1.512325 8 C py 314 -1.444527 12 N s
161 -1.425363 6 C py 198 -1.185472 8 C s
122 -1.165295 5 C s 222 1.167566 9 O pz
Vector 331 Occ=0.000000D+00 E= 5.150699D+00
MO Center= 8.4D-01, 1.3D+00, 9.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.510147 5 C dyy 151 -2.115272 6 C s
169 -1.954645 6 C dxx 171 -1.897854 6 C dxz
122 1.779007 5 C s 314 -1.754381 12 N s
256 1.641312 10 C s 152 1.603293 6 C px
259 1.542695 10 C pz 123 1.461605 5 C px
Vector 332 Occ=0.000000D+00 E= 5.197756D+00
MO Center= -2.8D-01, -1.4D+00, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.230346 12 N s 314 -5.776447 12 N s
281 -3.882159 11 C s 155 3.469989 6 C s
126 -3.233678 5 C s 39 3.027164 2 N s
43 -2.774424 2 N s 194 -2.771354 8 C s
343 2.448134 13 O s 248 -2.294499 10 C s
Vector 333 Occ=0.000000D+00 E= 5.237154D+00
MO Center= -4.9D-01, 1.3D+00, -7.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.393489 2 N s 43 -3.390531 2 N s
281 -3.387118 11 C s 93 -3.271514 4 C s
126 -3.211132 5 C s 114 -2.705735 4 C dyy
252 2.482492 10 C s 100 2.301623 4 C pz
159 2.311807 6 C s 279 2.177839 11 C py
Vector 334 Occ=0.000000D+00 E= 5.356877D+00
MO Center= 5.1D-01, -1.6D+00, 5.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 3.623620 10 C s 200 3.136572 8 C py
159 -2.829539 6 C s 161 2.770465 6 C py
257 2.767382 10 C px 155 2.500404 6 C s
201 1.868204 8 C pz 196 -1.728173 8 C py
126 -1.714352 5 C s 157 -1.688102 6 C py
Vector 335 Occ=0.000000D+00 E= 5.430495D+00
MO Center= -2.5D-01, -1.7D+00, 3.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 2.386921 12 N dxz 198 1.815818 8 C s
312 -1.590656 12 N py 155 -1.517965 6 C s
57 -1.384282 2 N dyz 327 -1.351698 12 N dyy
101 1.287449 4 C s 268 -1.237318 10 C dxz
254 -1.146105 10 C py 194 1.114527 8 C s
Vector 336 Occ=0.000000D+00 E= 5.464838D+00
MO Center= -1.1D-01, 2.5D-01, -3.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.523127 2 N dyz 155 -2.227535 6 C s
126 2.149452 5 C s 267 1.992293 10 C dxy
196 1.971097 8 C py 277 1.631469 11 C s
328 1.622950 12 N dyz 100 -1.534105 4 C pz
270 1.496299 10 C dyz 253 1.426390 10 C px
Vector 337 Occ=0.000000D+00 E= 5.471193D+00
MO Center= -2.2D-01, 2.7D-01, -3.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.729382 11 C py 57 2.206992 2 N dyz
253 -2.214093 10 C px 97 -2.190885 4 C s
99 1.817644 4 C py 114 -1.818147 4 C dyy
281 1.815534 11 C s 161 1.770531 6 C py
267 -1.723173 10 C dxy 279 1.601416 11 C py
Vector 338 Occ=0.000000D+00 E= 5.477481D+00
MO Center= -8.5D-01, 1.3D+00, -1.3D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.657444 4 C dyz 56 -1.868395 2 N dyy
281 -1.852886 11 C s 58 1.778100 2 N dzz
99 -1.358495 4 C py 113 1.278950 4 C dxz
42 1.260367 2 N pz 97 1.195132 4 C s
122 -1.168567 5 C s 8 -1.153279 1 O py
Vector 339 Occ=0.000000D+00 E= 6.340356D+00
MO Center= -5.8D-01, -1.7D+00, 8.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 2.306185 10 C s 310 2.235539 12 N s
198 -2.047551 8 C s 314 -1.886756 12 N s
306 -1.821615 12 N s 326 -1.483825 12 N dxz
329 -1.391727 12 N dzz 324 -1.356073 12 N dxx
257 1.328973 10 C px 259 1.190184 10 C pz
Vector 340 Occ=0.000000D+00 E= 6.348353D+00
MO Center= 8.8D-01, -2.2D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 2.301252 8 C s 176 2.105759 7 H s
209 -2.030619 8 C dxy 171 -1.841333 6 C dxz
208 1.781433 8 C dxx 39 -1.593826 2 N s
191 1.531999 8 C px 220 1.521391 9 O px
169 -1.434552 6 C dxx 122 1.411918 5 C s
Vector 341 Occ=0.000000D+00 E= 6.381317D+00
MO Center= 3.4D-01, 7.6D-01, -3.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.356853 8 C dxy 171 1.611166 6 C dxz
191 -1.608145 8 C px 176 -1.567041 7 H s
115 -1.484465 4 C dyz 66 1.411769 3 O py
56 1.395655 2 N dyy 298 1.379342 11 C dyy
314 1.362857 12 N s 39 -1.311042 2 N s
Vector 342 Occ=0.000000D+00 E= 6.437815D+00
MO Center= -1.1D+00, 2.2D+00, -1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.961748 2 N py 99 -1.633845 4 C py
14 1.623330 1 O s 41 1.515419 2 N py
38 1.499074 2 N pz 9 1.353370 1 O pz
72 -1.350211 3 O s 68 -1.297020 3 O s
10 1.289119 1 O s 66 1.276694 3 O py
Vector 343 Occ=0.000000D+00 E= 6.440228D+00
MO Center= -3.9D-01, -2.7D+00, 6.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 2.041103 12 N pz 343 -1.769970 13 O s
307 1.667952 12 N px 313 1.488701 12 N pz
328 -1.474120 12 N dyz 372 1.442077 14 O s
338 1.391874 13 O pz 368 1.314163 14 O s
325 -1.285465 12 N dxy 339 -1.241847 13 O s
Vector 344 Occ=0.000000D+00 E= 6.727300D+00
MO Center= -1.1D+00, 2.3D+00, -1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.429412 11 C s 19 -1.268430 1 O dxy
78 -0.835965 3 O dxz 159 0.786158 6 C s
126 -0.718189 5 C s 252 -0.668736 10 C s
99 0.659660 4 C py 25 0.615645 1 O dxy
101 -0.563213 4 C s 22 0.548363 1 O dyz
Vector 345 Occ=0.000000D+00 E= 6.740793D+00
MO Center= -3.7D-01, -2.8D+00, 7.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.145633 4 C s 155 1.095766 6 C s
283 -1.068388 11 C py 194 -1.043044 8 C s
256 0.823982 10 C s 351 -0.789045 13 O dyz
347 0.700551 13 O dxx 198 -0.695455 8 C s
252 -0.685318 10 C s 377 -0.685087 14 O dxy
Vector 346 Occ=0.000000D+00 E= 6.755500D+00
MO Center= -9.9D-01, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.971245 3 O dxz 19 0.910171 1 O dxy
39 -0.747698 2 N s 198 0.690102 8 C s
281 0.645680 11 C s 20 -0.621959 1 O dxz
99 0.619194 4 C py 130 -0.620745 5 C s
81 0.503094 3 O dzz 84 0.504481 3 O dxz
Vector 347 Occ=0.000000D+00 E= 6.778918D+00
MO Center= -4.3D-01, -2.6D+00, 4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.929981 4 C s 281 -1.470749 11 C s
283 -1.315803 11 C py 103 1.062529 4 C py
101 0.985998 4 C s 99 -0.875093 4 C py
253 0.821312 10 C px 377 -0.792058 14 O dxy
198 0.661075 8 C s 200 -0.633784 8 C py
Vector 348 Occ=0.000000D+00 E= 6.799492D+00
MO Center= 2.0D+00, -1.3D+00, 9.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.072127 9 O dyz 232 -0.862205 9 O dxy
343 -0.736642 13 O s 236 0.684009 9 O dzz
281 0.649804 11 C s 283 0.650361 11 C py
252 -0.624030 10 C s 99 0.592285 4 C py
241 -0.587625 9 O dyz 97 -0.567082 4 C s
Vector 349 Occ=0.000000D+00 E= 6.819818D+00
MO Center= -9.1D-01, 1.9D+00, -1.4D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.667286 2 N s 101 -1.167014 4 C s
159 1.096290 6 C s 78 -0.956591 3 O dxz
281 -0.947466 11 C s 99 -0.931385 4 C py
314 -0.783792 12 N s 103 -0.779588 4 C py
72 -0.701939 3 O s 132 0.661326 5 C py
Vector 350 Occ=0.000000D+00 E= 6.829069D+00
MO Center= -6.1D-01, -1.6D+00, 1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.033695 12 N s 194 -1.234319 8 C s
159 1.206943 6 C s 256 -1.180267 10 C s
380 1.002178 14 O dyz 281 -0.892322 11 C s
348 -0.867621 13 O dxy 101 -0.846298 4 C s
254 0.819209 10 C py 343 -0.809636 13 O s
Vector 351 Occ=0.000000D+00 E= 6.836529D+00
MO Center= -7.8D-01, -1.4D+00, -1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.232327 12 N pz 343 -0.993012 13 O s
368 0.979527 14 O s 99 -0.968794 4 C py
311 0.948173 12 N px 380 -0.946379 14 O dyz
339 -0.932197 13 O s 41 0.918784 2 N py
126 0.892228 5 C s 281 -0.857852 11 C s
Vector 352 Occ=0.000000D+00 E= 6.839863D+00
MO Center= -7.3D-01, 3.3D-01, -8.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.350402 2 N py 256 1.160661 10 C s
68 -1.137099 3 O s 252 1.034277 10 C s
10 0.982832 1 O s 314 -0.878419 12 N s
348 0.882769 13 O dxy 259 0.814305 10 C pz
42 0.780057 2 N pz 368 -0.775520 14 O s
Vector 353 Occ=0.000000D+00 E= 6.861763D+00
MO Center= 2.2D+00, -1.2D+00, 1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.509506 8 C dxy 314 -1.326242 12 N s
212 1.077447 8 C dyz 235 1.072441 9 O dyz
233 1.064408 9 O dxz 170 1.008841 6 C dxy
266 -1.011346 10 C dxx 298 0.973231 11 C dyy
248 -0.951591 10 C s 126 0.913071 5 C s
Vector 354 Occ=0.000000D+00 E= 6.933486D+00
MO Center= -1.0D+00, 2.5D+00, -1.7D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.476148 11 C s 77 1.318476 3 O dxy
99 1.067215 4 C py 126 -1.023022 5 C s
83 -0.953577 3 O dxy 283 0.853262 11 C py
20 0.795059 1 O dxz 54 -0.628337 2 N dxy
80 -0.607823 3 O dyz 26 -0.599409 1 O dxz
Vector 355 Occ=0.000000D+00 E= 6.947937D+00
MO Center= -3.5D-01, -2.8D+00, 7.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.369856 11 C py 97 1.332431 4 C s
253 0.865835 10 C px 194 -0.838199 8 C s
348 0.831596 13 O dxy 252 -0.775197 10 C s
352 0.711883 13 O dzz 99 -0.656640 4 C py
380 0.646996 14 O dyz 155 0.635650 6 C s
Vector 356 Occ=0.000000D+00 E= 6.969024D+00
MO Center= -9.9D-01, 1.6D+00, -1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.648242 4 C s 126 -1.476439 5 C s
281 -1.418532 11 C s 77 1.017255 3 O dxy
252 0.827012 10 C s 155 0.712388 6 C s
83 -0.699534 3 O dxy 159 0.697893 6 C s
19 -0.664404 1 O dxy 20 -0.645997 1 O dxz
Vector 357 Occ=0.000000D+00 E= 6.988145D+00
MO Center= -7.2D-01, -2.1D+00, 1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.194586 11 C s 252 -2.716565 10 C s
155 -1.588642 6 C s 254 -1.495135 10 C py
126 1.479617 5 C s 97 -1.251043 4 C s
253 1.175795 10 C px 196 1.126863 8 C py
282 0.845502 11 C px 283 -0.820010 11 C py
Vector 358 Occ=0.000000D+00 E= 7.032302D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -1.092820 9 O dyz 233 1.051575 9 O dxz
241 0.810544 9 O dyz 239 -0.771410 9 O dxz
231 -0.740913 9 O dxx 254 -0.707873 10 C py
253 -0.697233 10 C px 281 0.666709 11 C s
159 0.660216 6 C s 212 0.563298 8 C dyz
Vector 359 Occ=0.000000D+00 E= 7.040381D+00
MO Center= -1.0D+00, 2.4D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.234909 3 O dyz 155 -1.058230 6 C s
41 -1.018096 2 N py 22 -0.857472 1 O dyz
86 -0.859889 3 O dyz 10 -0.794688 1 O s
99 0.780025 4 C py 68 0.766149 3 O s
42 -0.729102 2 N pz 97 -0.655668 4 C s
Vector 360 Occ=0.000000D+00 E= 7.046746D+00
MO Center= -4.9D-01, -2.8D+00, 5.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.319535 11 C s 97 -1.087519 4 C s
349 -0.951442 13 O dxz 252 -0.934942 10 C s
313 0.875878 12 N pz 378 0.786512 14 O dxz
339 -0.745762 13 O s 368 0.729711 14 O s
377 -0.695529 14 O dxy 194 0.690420 8 C s
Vector 361 Occ=0.000000D+00 E= 7.178062D+00
MO Center= -5.8D-01, -2.2D+00, 3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.589930 12 N s 281 1.548029 11 C s
314 -1.496494 12 N s 312 -1.383937 12 N py
256 1.250220 10 C s 254 -1.069026 10 C py
97 -1.012933 4 C s 99 0.992292 4 C py
377 -0.993804 14 O dxy 383 0.964630 14 O dxy
Vector 362 Occ=0.000000D+00 E= 7.182010D+00
MO Center= -1.0D+00, 1.8D+00, -1.5D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.328075 2 N s 97 -2.289711 4 C s
283 1.815578 11 C py 43 1.647113 2 N s
252 1.531707 10 C s 100 1.520491 4 C pz
42 1.308123 2 N pz 41 -1.195938 2 N py
80 -1.070470 3 O dyz 57 1.015734 2 N dyz
Vector 363 Occ=0.000000D+00 E= 7.275671D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.376107 6 C s 155 -2.020795 6 C s
211 -1.743769 8 C dyy 223 1.586252 9 O s
209 1.347058 8 C dxy 151 1.272873 6 C s
256 -1.269254 10 C s 200 -1.191411 8 C py
210 1.157546 8 C dxz 101 -1.146967 4 C s
Vector 364 Occ=0.000000D+00 E= 7.285733D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.976710 9 O s 252 -4.079925 10 C s
155 -3.003658 6 C s 195 -2.972195 8 C px
208 -2.648564 8 C dxx 194 2.368471 8 C s
224 -2.218253 9 O px 126 2.206329 5 C s
196 2.097538 8 C py 225 1.977537 9 O py
Vector 365 Occ=0.000000D+00 E= 7.382401D+00
MO Center= -9.4D-01, 2.2D+00, -1.5D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.525060 3 O s 10 2.831083 1 O s
43 2.462064 2 N s 198 2.309526 8 C s
256 -2.177825 10 C s 70 -1.732030 3 O py
39 -1.621867 2 N s 281 -1.562975 11 C s
101 1.451255 4 C s 35 -1.394782 2 N s
Vector 366 Occ=0.000000D+00 E= 7.385256D+00
MO Center= -5.3D-01, -2.5D+00, 4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.208716 14 O s 339 3.043942 13 O s
314 2.787128 12 N s 155 2.252948 6 C s
126 -1.947479 5 C s 312 1.873579 12 N py
198 -1.558654 8 C s 194 -1.545819 8 C s
310 -1.433278 12 N s 223 -1.356274 9 O s
Vector 367 Occ=0.000000D+00 E= 7.430783D+00
MO Center= -5.8D-01, -2.1D+00, 3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.921005 13 O s 368 -3.885201 14 O s
313 -2.663689 12 N pz 311 -2.411560 12 N px
68 1.675649 3 O s 10 -1.256338 1 O s
252 1.228205 10 C s 41 -1.196784 2 N py
342 -1.182702 13 O pz 369 -1.155828 14 O px
Vector 368 Occ=0.000000D+00 E= 7.450628D+00
MO Center= -1.0D+00, 1.6D+00, -1.6D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.073957 1 O s 68 -4.060452 3 O s
41 3.442375 2 N py 99 -3.449156 4 C py
281 -3.050091 11 C s 42 2.584239 2 N pz
97 2.570345 4 C s 283 -2.422289 11 C py
13 1.767466 1 O pz 155 1.725749 6 C s
Vector 369 Occ=0.000000D+00 E= 8.567194D+00
MO Center= -3.9D-01, 1.3D-01, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.399084 11 C s 281 3.448587 11 C s
93 3.342052 4 C s 97 3.357666 4 C s
248 2.848756 10 C s 43 -2.434575 2 N s
252 2.418133 10 C s 289 -2.305023 11 C dxx
294 -2.307744 11 C dzz 292 -2.230813 11 C dyy
Vector 370 Occ=0.000000D+00 E= 8.647693D+00
MO Center= 7.5D-01, 1.2D+00, 9.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.840555 5 C s 151 4.439977 6 C s
155 4.060264 6 C s 126 3.510906 5 C s
159 -2.457721 6 C s 101 2.438208 4 C s
137 -2.147736 5 C dyy 139 -2.141702 5 C dzz
168 -2.147130 6 C dzz 134 -2.130422 5 C dxx
Vector 371 Occ=0.000000D+00 E= 8.798689D+00
MO Center= -3.9D-02, 1.5D-01, 2.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.716312 4 C s 252 -5.713215 10 C s
248 -4.267056 10 C s 93 4.117402 4 C s
314 3.155161 12 N s 43 -2.408944 2 N s
260 2.185385 10 C dxx 265 2.187005 10 C dzz
263 2.175211 10 C dyy 105 -2.140312 4 C dxx
Vector 372 Occ=0.000000D+00 E= 8.850351D+00
MO Center= 1.4D+00, -3.2D-01, 8.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.599505 8 C s 190 5.727304 8 C s
198 -3.186158 8 C s 202 -2.950774 8 C dxx
205 -2.930377 8 C dyy 207 -2.919475 8 C dzz
159 -2.674550 6 C s 208 -2.644910 8 C dxx
211 -2.534097 8 C dyy 213 -2.536272 8 C dzz
Vector 373 Occ=0.000000D+00 E= 8.948786D+00
MO Center= 7.8D-01, 8.8D-01, 8.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.168956 6 C s 126 -6.423046 5 C s
159 -4.804142 6 C s 194 -3.623913 8 C s
151 3.544000 6 C s 122 -3.290040 5 C s
256 2.442048 10 C s 281 2.353798 11 C s
101 2.266316 4 C s 169 -2.180407 6 C dxx
Vector 374 Occ=0.000000D+00 E= 9.015686D+00
MO Center= -2.2D-01, 2.4D-01, -7.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.377220 11 C s 97 -8.313757 4 C s
252 -6.932892 10 C s 126 4.377538 5 C s
277 3.464399 11 C s 155 -3.353793 6 C s
43 2.932364 2 N s 93 -2.835442 4 C s
248 -2.773261 10 C s 194 2.750835 8 C s
Vector 375 Occ=0.000000D+00 E= 1.270629D+01
MO Center= -7.5D-01, 8.9D-01, -8.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.067220 2 N s 35 5.851440 2 N s
306 -3.613059 12 N s 310 -3.622052 12 N s
47 -2.767431 2 N dxx 50 -2.746818 2 N dyy
52 -2.757656 2 N dzz 198 2.319769 8 C s
53 -2.253950 2 N dxx 56 -2.251592 2 N dyy
Vector 376 Occ=0.000000D+00 E= 1.271732D+01
MO Center= -5.0D-01, -1.1D+00, -3.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.222929 12 N s 306 5.800451 12 N s
39 4.118815 2 N s 35 3.519251 2 N s
318 -2.753726 12 N dxx 321 -2.764705 12 N dyy
323 -2.754874 12 N dzz 256 2.499255 10 C s
324 -2.291506 12 N dxx 327 -2.288123 12 N dyy
Vector 377 Occ=0.000000D+00 E= 1.779195D+01
MO Center= 1.6D-01, -1.1D+00, 8.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.694082 12 N s 223 -4.413046 9 O s
219 -4.182405 9 O s 364 3.944046 14 O s
43 -3.786754 2 N s 368 3.518591 14 O s
335 3.242071 13 O s 339 3.255075 13 O s
6 -2.847870 1 O s 343 -2.757889 13 O s
Vector 378 Occ=0.000000D+00 E= 1.781259D+01
MO Center= 5.8D-01, -1.8D+00, 6.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.096266 12 N s 223 5.089016 9 O s
219 4.748967 9 O s 364 3.937526 14 O s
335 3.807468 13 O s 368 3.773925 14 O s
339 3.489377 13 O s 43 3.266709 2 N s
372 -3.200897 14 O s 343 -3.028611 13 O s
Vector 379 Occ=0.000000D+00 E= 1.783717D+01
MO Center= -1.0D-01, 1.2D+00, -9.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.120814 2 N s 101 -5.184218 4 C s
6 4.789799 1 O s 10 4.636938 1 O s
159 4.422623 6 C s 223 -4.389173 9 O s
64 4.029054 3 O s 219 -4.033807 9 O s
68 3.879828 3 O s 72 -3.829376 3 O s
Vector 380 Occ=0.000000D+00 E= 1.801331D+01
MO Center= -8.2D-01, 7.0D-01, -8.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.320744 3 O s 14 -5.198912 1 O s
68 -5.176637 3 O s 64 -4.542859 3 O s
10 4.445677 1 O s 343 4.321756 13 O s
6 3.907991 1 O s 159 -3.878783 6 C s
372 -3.888057 14 O s 45 -3.703619 2 N py
Vector 381 Occ=0.000000D+00 E= 1.803528D+01
MO Center= -6.5D-01, -9.6D-01, -1.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.650873 13 O s 372 -5.838590 14 O s
339 -5.222899 13 O s 72 -5.015704 3 O s
368 4.609269 14 O s 335 -4.449780 13 O s
14 4.403326 1 O s 68 3.983731 3 O s
364 3.982077 14 O s 198 -3.879214 8 C s
Vector 382 Occ=0.000000D+00 E= 3.489946D+01
MO Center= 7.1D-01, 6.6D-01, 7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.444565 4 C s 159 -4.465080 6 C s
155 4.306969 6 C s 151 3.664407 6 C s
314 -3.513137 12 N s 126 3.376527 5 C s
194 3.308668 8 C s 122 3.154335 5 C s
147 -2.705916 6 C s 43 -2.631624 2 N s
Vector 383 Occ=0.000000D+00 E= 3.563113D+01
MO Center= 2.7D-01, -3.3D-01, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.001485 8 C s 281 -5.019958 11 C s
277 -4.937944 11 C s 252 -3.419214 10 C s
273 3.167985 11 C s 190 2.944010 8 C s
198 -2.727996 8 C s 186 -2.680159 8 C s
211 -2.250664 8 C dyy 208 -2.075578 8 C dxx
Vector 384 Occ=0.000000D+00 E= 3.573089D+01
MO Center= 5.5D-01, 6.2D-01, 5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.006599 8 C s 126 -5.267047 5 C s
198 -4.702820 8 C s 122 -3.899488 5 C s
281 3.282799 11 C s 190 3.058020 8 C s
118 2.964581 5 C s 130 2.954625 5 C s
252 -2.838952 10 C s 159 -2.796290 6 C s
Vector 385 Occ=0.000000D+00 E= 3.586322D+01
MO Center= 8.5D-01, 4.4D-01, 8.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.975350 6 C s 159 -5.481724 6 C s
126 -5.041365 5 C s 252 -4.681762 10 C s
151 3.682701 6 C s 194 -3.418000 8 C s
147 -3.340767 6 C s 248 -3.160792 10 C s
101 2.816910 4 C s 169 -2.667357 6 C dxx
Vector 386 Occ=0.000000D+00 E= 3.613327D+01
MO Center= -1.9D-01, 5.8D-01, -6.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.432532 4 C s 252 -5.108457 10 C s
93 4.829766 4 C s 89 -3.704833 4 C s
248 -3.219303 10 C s 43 -3.198666 2 N s
111 -2.568881 4 C dxx 116 -2.467742 4 C dzz
114 -2.359889 4 C dyy 244 2.341588 10 C s
Vector 387 Occ=0.000000D+00 E= 3.646459D+01
MO Center= 3.6D-03, 3.1D-01, 1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.254679 11 C s 97 -6.839013 4 C s
252 -6.520694 10 C s 126 4.525185 5 C s
248 -3.406685 10 C s 277 3.383625 11 C s
194 3.323581 8 C s 155 -3.166651 6 C s
122 3.075488 5 C s 93 -2.837037 4 C s
Vector 388 Occ=0.000000D+00 E= 5.107742D+01
MO Center= -6.8D-01, 3.0D-01, -6.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.297740 2 N s 310 -5.197465 12 N s
35 4.252483 2 N s 306 -3.519394 12 N s
31 -3.467792 2 N s 198 2.944360 8 C s
302 2.871595 12 N s 256 -2.644581 10 C s
53 -2.119066 2 N dxx 58 -2.100310 2 N dzz
Vector 389 Occ=0.000000D+00 E= 5.116509D+01
MO Center= -5.8D-01, -5.4D-01, -2.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.515326 12 N s 39 5.660176 2 N s
306 4.194196 12 N s 302 -3.473271 12 N s
35 3.443521 2 N s 31 -2.876792 2 N s
256 2.591580 10 C s 327 -2.212707 12 N dyy
324 -2.133512 12 N dxx 329 -2.081843 12 N dzz
Vector 390 Occ=0.000000D+00 E= 6.750494D+01
MO Center= -3.9D-01, -1.5D+00, -3.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.453228 12 N s 368 4.471239 14 O s
43 -3.877214 2 N s 339 3.549884 13 O s
372 -3.557596 14 O s 364 3.333825 14 O s
343 -3.167486 13 O s 223 -2.975390 9 O s
256 -2.777044 10 C s 360 -2.768801 14 O s
Vector 391 Occ=0.000000D+00 E= 6.753781D+01
MO Center= 1.3D+00, -1.4D+00, 7.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.443291 9 O s 314 5.498074 12 N s
219 4.007865 9 O s 43 3.624841 2 N s
198 3.455933 8 C s 215 -3.436780 9 O s
343 -3.013552 13 O s 339 2.959665 13 O s
368 2.564044 14 O s 155 -2.409771 6 C s
Vector 392 Occ=0.000000D+00 E= 6.771875D+01
MO Center= -3.5D-01, 1.1D+00, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.133596 2 N s 101 -5.660594 4 C s
10 4.930045 1 O s 159 4.758998 6 C s
14 -4.120103 1 O s 223 -3.940539 9 O s
72 -3.890858 3 O s 68 3.747041 3 O s
6 3.448638 1 O s 103 -3.284189 4 C py
Vector 393 Occ=0.000000D+00 E= 6.834920D+01
MO Center= -7.3D-01, 3.8D-01, -6.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.918622 3 O s 343 5.379034 13 O s
14 -5.296341 1 O s 68 -5.253110 3 O s
159 -4.737964 6 C s 372 -4.725018 14 O s
339 -4.162825 13 O s 10 4.100623 1 O s
45 -3.990519 2 N py 368 3.604723 14 O s
Vector 394 Occ=0.000000D+00 E= 6.846396D+01
MO Center= -6.3D-01, -5.5D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.244237 13 O s 72 -6.266807 3 O s
372 -6.182991 14 O s 14 5.332401 1 O s
339 -5.271311 13 O s 68 4.604108 3 O s
198 -4.415821 8 C s 368 4.413761 14 O s
317 -4.165494 12 N pz 45 4.128254 2 N py
center of mass
--------------
x = -0.01966635 y = -0.03941110 z = -0.03046773
moments of inertia (a.u.)
------------------
3427.264893981785 283.748863369377 -630.902913761537
283.748863369377 1644.445488353626 825.806534749388
-630.902913761537 825.806534749388 3409.012680407335
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.542536 0.036950 0.036950 0.468635
1 0 1 0 1.224413 0.516690 0.516690 0.191034
1 0 0 1 0.828180 0.419074 0.419074 -0.009969
2 2 0 0 -55.865671 -235.217442 -235.217442 414.569213
2 1 1 0 2.703794 69.166247 69.166247 -135.628699
2 1 0 1 -3.052191 -163.140849 -163.140849 323.229506
2 0 2 0 -63.196733 -689.037549 -689.037549 1314.878365
2 0 1 1 8.068948 205.796233 205.796233 -403.523517
2 0 0 2 -56.440979 -240.334409 -240.334409 424.227839
Line search:
step= 1.00 grad=-9.3D-07 hess=-1.5D-07 energy= -714.572683 mode=accept
new step= 1.00 predicted energy= -714.572683
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 10
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.41723053 1.58729176 -2.33358053
2 N 7.0000 -0.90776015 2.11800307 -1.37054529
3 O 8.0000 -0.69853358 3.30497553 -1.22370988
4 C 6.0000 -0.51789294 1.24383833 -0.27511579
5 C 6.0000 0.35762583 1.73776402 0.78423498
6 C 6.0000 1.30601728 0.90956131 1.24561474
7 H 1.0000 2.08737527 1.24893011 1.91228845
8 C 6.0000 1.44410649 -0.50889100 0.79594724
9 O 8.0000 2.37205289 -1.20158593 1.08897379
10 C 6.0000 0.18126464 -1.03872365 0.08965569
11 C 6.0000 -0.56431968 -0.07102498 -0.37069764
12 N 7.0000 -0.34343660 -2.35523466 0.46448777
13 O 8.0000 0.16797169 -2.91045178 1.40804290
14 O 8.0000 -1.25472235 -2.76925838 -0.21863506
15 H 1.0000 0.32187850 2.78986815 1.03827376
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 749.9326430411
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.4686354355 0.1910342389 -0.0099686838
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 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 : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37829E-06
Largest S eigenvalue : 5.55061E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.38D-06 1.65D-06 5.55D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Time after variat. SCF: 4225.4
Time prior to 1st pass: 4225.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250246
Stack Space remaining (MW): 62.26 62256748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -714.5726835567 -1.46D+03 8.16D-06 1.62D-06 4257.0
d= 0,ls=0.0,diis 2 -714.5726823190 1.24D-06 6.15D-06 1.45D-05 4288.7
d= 0,ls=0.0,diis 3 -714.5726837151 -1.40D-06 3.94D-07 2.19D-08 4320.2
d= 0,ls=0.0,diis 4 -714.5726837164 -1.34D-09 1.85D-07 1.27D-08 4351.9
Total DFT energy = -714.572683716430
One electron energy = -2462.142633869603
Coulomb energy = 1086.708922349448
Exchange-Corr. energy = -89.071615237338
Nuclear repulsion energy = 749.932643041063
Numeric. integr. density = 92.000005292699
Total iterative time = 126.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.928400D+01
MO Center= -7.0D-01, 3.3D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552763 3 O s 60 0.464463 3 O s
72 -0.049966 3 O s 68 0.037855 3 O s
43 0.036897 2 N s 101 -0.034839 4 C s
159 0.031158 6 C s
Vector 2 Occ=2.000000D+00 E=-1.928232D+01
MO Center= -1.4D+00, 1.6D+00, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552756 1 O s 2 0.464503 1 O s
14 -0.041667 1 O s 10 0.036446 1 O s
43 0.032279 2 N s
Vector 3 Occ=2.000000D+00 E=-1.927786D+01
MO Center= 2.4D+00, -1.2D+00, 1.1D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552264 9 O s 215 0.464140 9 O s
223 0.037640 9 O s
Vector 4 Occ=2.000000D+00 E=-1.927784D+01
MO Center= 1.7D-01, -2.9D+00, 1.4D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552277 13 O s 331 0.464078 13 O s
343 -0.047637 13 O s 339 0.037260 13 O s
314 0.036164 12 N s
Vector 5 Occ=2.000000D+00 E=-1.927555D+01
MO Center= -1.3D+00, -2.8D+00, -2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552756 14 O s 360 0.464513 14 O s
372 -0.041718 14 O s 368 0.035707 14 O s
314 0.026701 12 N s
Vector 6 Occ=2.000000D+00 E=-1.467087D+01
MO Center= -9.1D-01, 2.1D+00, -1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559289 2 N s 31 0.459266 2 N s
39 0.043267 2 N s
Vector 7 Occ=2.000000D+00 E=-1.466716D+01
MO Center= -3.4D-01, -2.4D+00, 4.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.559292 12 N s 302 0.459266 12 N s
310 0.042816 12 N s
Vector 8 Occ=2.000000D+00 E=-1.039457D+01
MO Center= 1.4D+00, -5.1D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565139 8 C s 186 0.455170 8 C s
194 0.054962 8 C s 190 0.025057 8 C s
Vector 9 Occ=2.000000D+00 E=-1.035905D+01
MO Center= -5.2D-01, 1.2D+00, -2.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564817 4 C s 89 0.454447 4 C s
97 0.063087 4 C s 93 0.031147 4 C s
Vector 10 Occ=2.000000D+00 E=-1.035375D+01
MO Center= 1.8D-01, -1.0D+00, 8.8D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.564249 10 C s 244 0.454100 10 C s
252 0.053777 10 C s 272 0.031291 11 C s
248 0.030888 10 C s 273 0.025273 11 C s
Vector 11 Occ=2.000000D+00 E=-1.034328D+01
MO Center= -5.6D-01, -7.3D-02, -3.7D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.563826 11 C s 273 0.453870 11 C s
281 0.053882 11 C s 277 0.035577 11 C s
243 -0.031561 10 C s 159 -0.029243 6 C s
244 -0.025369 10 C s
Vector 12 Occ=2.000000D+00 E=-1.032205D+01
MO Center= 3.6D-01, 1.7D+00, 7.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564809 5 C s 118 0.454719 5 C s
126 0.046115 5 C s 122 0.031004 5 C s
198 0.026140 8 C s
Vector 13 Occ=2.000000D+00 E=-1.030769D+01
MO Center= 1.3D+00, 9.1D-01, 1.2D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564795 6 C s 147 0.454769 6 C s
155 0.048980 6 C s 159 -0.037063 6 C s
101 0.029066 4 C s 151 0.028384 6 C s
Vector 14 Occ=2.000000D+00 E=-1.316993D+00
MO Center= -9.8D-01, 2.3D+00, -1.6D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.400574 2 N s 6 0.262891 1 O s
64 0.263763 3 O s 10 0.145620 1 O s
68 0.145306 3 O s 31 -0.140809 2 N s
39 0.123472 2 N s 30 -0.093406 2 N s
2 -0.090199 1 O s 60 -0.090469 3 O s
Vector 15 Occ=2.000000D+00 E=-1.312480D+00
MO Center= -4.3D-01, -2.6D+00, 5.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.402147 12 N s 335 0.267928 13 O s
364 0.260105 14 O s 339 0.144150 13 O s
368 0.141800 14 O s 302 -0.140954 12 N s
310 0.122830 12 N s 301 -0.093510 12 N s
331 -0.091672 13 O s 360 -0.089101 14 O s
Vector 16 Occ=2.000000D+00 E=-1.156731D+00
MO Center= 2.0D+00, -1.0D+00, 9.8D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.472552 9 O s 223 0.298840 9 O s
190 0.222203 8 C s 215 -0.160810 9 O s
214 -0.104351 9 O s 186 -0.097480 8 C s
220 -0.089583 9 O px 194 0.088341 8 C s
191 0.077801 8 C px 364 -0.069044 14 O s
Vector 17 Occ=2.000000D+00 E=-1.139485D+00
MO Center= -1.0D+00, 2.3D+00, -1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.354104 1 O s 64 -0.354986 3 O s
68 -0.242117 3 O s 10 0.239672 1 O s
37 -0.172432 2 N py 2 -0.120126 1 O s
60 0.120534 3 O s 33 -0.118673 2 N py
38 -0.111470 2 N pz 66 0.086768 3 O py
Vector 18 Occ=2.000000D+00 E=-1.134323D+00
MO Center= -4.0D-01, -2.6D+00, 5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.351875 13 O s 364 -0.350688 14 O s
339 0.230316 13 O s 368 -0.227380 14 O s
309 0.162944 12 N pz 307 0.141013 12 N px
331 -0.119014 13 O s 360 0.118576 14 O s
305 0.112437 12 N pz 303 0.097333 12 N px
Vector 19 Occ=2.000000D+00 E=-9.835984D-01
MO Center= -3.7D-02, 4.7D-01, 4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.276334 4 C s 277 0.263697 11 C s
248 0.206875 10 C s 122 0.190869 5 C s
151 0.125604 6 C s 89 -0.100004 4 C s
273 -0.096668 11 C s 190 0.090201 8 C s
223 -0.085927 9 O s 219 -0.082403 9 O s
Vector 20 Occ=2.000000D+00 E=-9.001870D-01
MO Center= -1.5D-01, -2.8D-01, 2.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.320147 10 C s 93 -0.208643 4 C s
122 -0.153549 5 C s 308 0.133859 12 N py
364 -0.117711 14 O s 244 -0.114934 10 C s
306 0.114187 12 N s 314 -0.114132 12 N s
335 -0.107019 13 O s 198 0.095629 8 C s
Vector 21 Occ=2.000000D+00 E=-8.630688D-01
MO Center= 4.0D-01, 1.1D+00, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.319266 6 C s 122 0.218724 5 C s
93 -0.166774 4 C s 277 -0.135883 11 C s
35 -0.126040 2 N s 190 0.120133 8 C s
147 -0.117216 6 C s 6 0.115270 1 O s
155 0.111203 6 C s 43 0.105641 2 N s
Vector 22 Occ=2.000000D+00 E=-7.883270D-01
MO Center= -3.0D-01, -3.4D-01, -2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.256664 11 C s 306 -0.215579 12 N s
250 0.154287 10 C py 335 0.152124 13 O s
35 -0.150055 2 N s 308 -0.142999 12 N py
364 0.137334 14 O s 95 -0.134006 4 C py
339 0.132913 13 O s 314 0.129760 12 N s
Vector 23 Occ=2.000000D+00 E=-7.436996D-01
MO Center= 3.8D-01, 6.9D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.263494 8 C s 122 -0.228531 5 C s
35 0.193232 2 N s 219 -0.147159 9 O s
151 0.136566 6 C s 6 -0.133926 1 O s
223 -0.126242 9 O s 10 -0.114732 1 O s
126 -0.113458 5 C s 64 -0.112869 3 O s
Vector 24 Occ=2.000000D+00 E=-6.737959D-01
MO Center= 2.1D-01, 4.7D-02, 3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.195155 12 N s 248 -0.177863 10 C s
151 0.176351 6 C s 122 -0.171800 5 C s
364 -0.143848 14 O s 256 0.141858 10 C s
368 -0.136915 14 O s 95 -0.134984 4 C py
277 0.131353 11 C s 335 -0.124065 13 O s
Vector 25 Occ=2.000000D+00 E=-6.602861D-01
MO Center= 3.1D-01, 9.2D-02, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.238603 8 C s 277 -0.166013 11 C s
93 0.162227 4 C s 35 -0.154446 2 N s
249 0.146550 10 C px 279 0.135446 11 C py
223 -0.127720 9 O s 219 -0.124488 9 O s
151 -0.121693 6 C s 6 0.119265 1 O s
Vector 26 Occ=2.000000D+00 E=-6.254597D-01
MO Center= -7.1D-01, 1.2D+00, -9.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.217261 3 O s 64 0.201546 3 O s
6 0.191900 1 O s 10 0.188617 1 O s
35 -0.186254 2 N s 38 0.147049 2 N pz
66 0.136377 3 O py 8 -0.130951 1 O py
339 0.128167 13 O s 335 0.126723 13 O s
Vector 27 Occ=2.000000D+00 E=-6.122869D-01
MO Center= -5.2D-01, -1.3D+00, -2.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.202379 14 O s 364 0.196387 14 O s
339 0.148297 13 O s 306 -0.145032 12 N s
367 -0.142573 14 O pz 335 0.139473 13 O s
307 0.131790 12 N px 308 0.131435 12 N py
336 0.128976 13 O px 256 -0.123814 10 C s
Vector 28 Occ=2.000000D+00 E=-6.046212D-01
MO Center= -7.7D-01, 1.4D+00, -1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.273524 2 N px 32 0.173062 2 N px
40 0.168091 2 N px 65 0.149553 3 O px
7 0.148449 1 O px 198 0.136049 8 C s
38 -0.122037 2 N pz 287 0.115483 11 C py
69 0.107932 3 O px 11 0.106571 1 O px
Vector 29 Occ=2.000000D+00 E=-5.991479D-01
MO Center= -3.2D-01, -1.0D+00, 1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.401917 6 C s 101 -0.273202 4 C s
308 -0.190973 12 N py 256 -0.164867 10 C s
252 0.163729 10 C s 103 -0.145767 4 C py
307 0.136508 12 N px 309 -0.134572 12 N pz
36 -0.130844 2 N px 338 -0.126620 13 O pz
Vector 30 Occ=2.000000D+00 E=-5.838598D-01
MO Center= -2.1D-01, 1.8D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.219241 8 C s 309 -0.167995 12 N pz
68 -0.163891 3 O s 10 0.149531 1 O s
37 0.141925 2 N py 64 -0.139477 3 O s
130 -0.139301 5 C s 66 -0.135466 3 O py
6 0.129240 1 O s 339 0.129157 13 O s
Vector 31 Occ=2.000000D+00 E=-5.670504D-01
MO Center= -5.8D-01, -6.7D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.273301 6 C s 339 0.195848 13 O s
101 -0.188589 4 C s 368 -0.186808 14 O s
335 0.167118 13 O s 10 -0.165954 1 O s
364 -0.157120 14 O s 309 -0.149547 12 N pz
68 0.145344 3 O s 66 0.135024 3 O py
Vector 32 Occ=2.000000D+00 E=-5.534874D-01
MO Center= 3.8D-01, -8.6D-02, 4.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.139426 9 O py 124 0.130348 5 C py
307 0.123104 12 N px 159 -0.118869 6 C s
368 0.116052 14 O s 256 0.112890 10 C s
152 0.108713 6 C px 219 -0.107736 9 O s
123 -0.107199 5 C px 10 -0.106617 1 O s
Vector 33 Occ=2.000000D+00 E=-5.493374D-01
MO Center= 8.6D-01, 1.5D-01, 5.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.180056 9 O px 219 0.175696 9 O s
223 0.173762 9 O s 192 0.137277 8 C py
216 0.126220 9 O px 224 0.123165 9 O px
124 -0.118833 5 C py 101 -0.107109 4 C s
190 -0.101242 8 C s 66 0.100294 3 O py
Vector 34 Occ=2.000000D+00 E=-5.100921D-01
MO Center= 1.4D+00, -1.5D-01, 9.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.190032 8 C px 223 -0.169080 9 O s
221 0.166458 9 O py 222 -0.153937 9 O pz
124 -0.127948 5 C py 187 0.124960 8 C px
219 -0.120922 9 O s 154 -0.119398 6 C pz
217 0.115243 9 O py 226 -0.114373 9 O pz
Vector 35 Occ=2.000000D+00 E=-4.906413D-01
MO Center= 1.5D+00, -3.8D-01, 7.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.205358 8 C pz 220 -0.190758 9 O px
222 0.175041 9 O pz 226 0.148347 9 O pz
152 -0.139348 6 C px 224 -0.135921 9 O px
189 0.131876 8 C pz 216 -0.130126 9 O px
197 0.123055 8 C pz 218 0.114774 9 O pz
Vector 36 Occ=2.000000D+00 E=-4.773109D-01
MO Center= 9.2D-01, 1.1D+00, 9.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.166694 7 H s 192 -0.143948 8 C py
389 -0.133377 15 H s 175 0.126875 7 H s
124 -0.123969 5 C py 154 0.118988 6 C pz
256 -0.118404 10 C s 93 0.113856 4 C s
220 -0.109159 9 O px 125 -0.106668 5 C pz
Vector 37 Occ=2.000000D+00 E=-4.290182D-01
MO Center= 3.1D-01, 2.6D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.331543 8 C s 130 -0.217617 5 C s
101 0.187103 4 C s 222 0.185720 9 O pz
94 0.166362 4 C px 159 -0.165076 6 C s
226 0.156077 9 O pz 98 0.154108 4 C px
280 -0.139379 11 C pz 102 0.137338 4 C px
Vector 38 Occ=2.000000D+00 E=-3.771404D-01
MO Center= -4.7D-01, 1.3D+00, -6.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.234876 3 O pz 71 0.215969 3 O pz
63 0.160185 3 O pz 9 0.141724 1 O pz
65 0.142326 3 O px 69 0.129650 3 O px
97 -0.121060 4 C s 280 0.119378 11 C pz
336 0.114055 13 O px 13 0.109979 1 O pz
Vector 39 Occ=2.000000D+00 E=-3.736967D-01
MO Center= 1.0D-01, -1.6D+00, 3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.245812 14 O py 370 0.220710 14 O py
252 -0.215418 10 C s 256 -0.212388 10 C s
159 0.187504 6 C s 221 -0.175039 9 O py
362 0.168772 14 O py 225 -0.153738 9 O py
257 -0.151117 10 C px 281 0.147712 11 C s
Vector 40 Occ=2.000000D+00 E=-3.711956D-01
MO Center= -7.2D-01, 1.7D+00, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.251478 1 O px 11 0.220173 1 O px
65 -0.221139 3 O px 69 -0.197514 3 O px
67 0.180894 3 O pz 3 0.169384 1 O px
71 0.161532 3 O pz 61 -0.148025 3 O px
63 0.122097 3 O pz 283 0.099718 11 C py
Vector 41 Occ=2.000000D+00 E=-3.645218D-01
MO Center= -4.8D-01, -5.8D-01, -1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.163810 14 O pz 336 0.159804 13 O px
281 0.156937 11 C s 371 0.145240 14 O pz
340 0.137341 13 O px 159 0.129340 6 C s
9 -0.126801 1 O pz 337 -0.126305 13 O py
365 -0.126611 14 O px 8 0.118505 1 O py
Vector 42 Occ=2.000000D+00 E=-3.618020D-01
MO Center= -7.2D-01, -5.7D-01, -5.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.309608 8 C s 8 0.206706 1 O py
130 -0.201837 5 C s 337 0.200978 13 O py
12 0.189958 1 O py 341 0.181407 13 O py
365 0.170907 14 O px 9 -0.154673 1 O pz
369 0.145238 14 O px 4 0.140357 1 O py
Vector 43 Occ=2.000000D+00 E=-3.529233D-01
MO Center= -4.7D-01, 2.4D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.236921 3 O pz 71 0.217362 3 O pz
8 0.208203 1 O py 336 -0.204940 13 O px
12 0.180355 1 O py 340 -0.178346 13 O px
63 0.160844 3 O pz 4 0.142180 1 O py
337 -0.140089 13 O py 332 -0.139153 13 O px
Vector 44 Occ=2.000000D+00 E=-3.491626D-01
MO Center= 3.6D-01, -1.4D-01, 2.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.185127 9 O py 225 0.163612 9 O py
8 0.140065 1 O py 125 0.139234 5 C pz
154 0.130721 6 C pz 366 0.128742 14 O py
12 0.127311 1 O py 217 0.124797 9 O py
278 0.117349 11 C px 370 0.114089 14 O py
Vector 45 Occ=2.000000D+00 E=-3.406315D-01
MO Center= -4.2D-01, -1.5D+00, 9.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.241489 14 O py 370 0.227503 14 O py
367 -0.194345 14 O pz 371 -0.170013 14 O pz
256 -0.164114 10 C s 362 0.162792 14 O py
257 -0.159277 10 C px 341 -0.133704 13 O py
363 -0.132382 14 O pz 337 -0.128537 13 O py
Vector 46 Occ=2.000000D+00 E=-3.112026D-01
MO Center= 4.6D-01, -6.6D-02, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.188625 9 O pz 226 0.167845 9 O pz
94 -0.154979 4 C px 278 -0.149300 11 C px
249 0.134884 10 C px 218 0.127436 9 O pz
98 -0.124038 4 C px 282 -0.119334 11 C px
96 0.115996 4 C pz 100 0.111576 4 C pz
Vector 47 Occ=0.000000D+00 E=-1.927927D-01
MO Center= 7.9D-02, 2.8D-02, 1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.262716 6 C s 314 -0.234976 12 N s
278 -0.196582 11 C px 101 -0.193385 4 C s
281 0.190834 11 C s 282 -0.189226 11 C px
198 -0.160584 8 C s 280 -0.150411 11 C pz
43 -0.140673 2 N s 284 -0.137501 11 C pz
Vector 48 Occ=0.000000D+00 E=-1.175548D-01
MO Center= -6.2D-01, 5.8D-01, -7.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.352433 6 C s 40 -0.266037 2 N px
36 -0.242443 2 N px 257 -0.242198 10 C px
256 -0.238054 10 C s 11 0.197023 1 O px
69 0.197906 3 O px 284 -0.191160 11 C pz
198 0.188648 8 C s 65 0.177362 3 O px
Vector 49 Occ=0.000000D+00 E=-1.125964D-01
MO Center= 1.9D-01, -5.7D-01, 3.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.490333 8 C s 256 -0.392704 10 C s
159 0.365383 6 C s 130 -0.299514 5 C s
257 -0.230606 10 C px 131 -0.204050 5 C px
259 -0.202798 10 C pz 197 -0.196038 8 C pz
252 -0.190011 10 C s 129 0.172080 5 C pz
Vector 50 Occ=0.000000D+00 E=-4.513477D-02
MO Center= 6.6D-02, -5.1D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.278701 10 C pz 131 0.277244 5 C px
259 -0.269567 10 C pz 43 0.240283 2 N s
133 -0.236807 5 C pz 159 0.230181 6 C s
162 0.223544 6 C pz 127 0.221143 5 C px
104 0.216034 4 C pz 311 -0.216104 12 N px
Vector 51 Occ=0.000000D+00 E=-3.559174D-02
MO Center= 3.9D-01, 6.2D-01, 2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.371595 8 C s 101 1.049809 4 C s
159 -0.962256 6 C s 130 -0.891032 5 C s
102 0.719358 4 C px 259 -0.685018 10 C pz
256 -0.649208 10 C s 314 0.616321 12 N s
257 -0.467531 10 C px 178 0.456160 7 H s
Vector 52 Occ=0.000000D+00 E=-1.051988D-02
MO Center= 1.0D+00, 2.3D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.367127 15 H s 178 1.964353 7 H s
132 -1.759404 5 C py 43 -1.384957 2 N s
160 -1.045907 6 C px 104 -0.972796 4 C pz
103 0.942892 4 C py 162 -0.929425 6 C pz
102 -0.780990 4 C px 130 -0.698085 5 C s
Vector 53 Occ=0.000000D+00 E= 1.510792D-02
MO Center= 6.1D-01, 7.5D-01, 5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.506285 2 N s 101 -2.425081 4 C s
103 -2.414132 4 C py 314 2.192450 12 N s
178 2.104934 7 H s 130 -1.907562 5 C s
104 1.340406 4 C pz 285 -1.269690 11 C s
72 -1.114947 3 O s 257 1.113802 10 C px
Vector 54 Occ=0.000000D+00 E= 1.682762D-02
MO Center= 8.7D-01, 8.5D-01, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.278510 6 C s 101 -3.794291 4 C s
391 -2.934450 15 H s 178 2.815352 7 H s
103 -2.801179 4 C py 132 2.759361 5 C py
314 -2.122987 12 N s 160 -2.015067 6 C px
43 1.881190 2 N s 162 -1.885633 6 C pz
Vector 55 Occ=0.000000D+00 E= 2.610779D-02
MO Center= 6.5D-01, 1.2D+00, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -3.585828 15 H s 178 3.470635 7 H s
159 3.139069 6 C s 132 2.706173 5 C py
256 -2.550344 10 C s 257 -2.381997 10 C px
198 2.338008 8 C s 160 -2.239768 6 C px
43 -1.512207 2 N s 161 -1.509578 6 C py
Vector 56 Occ=0.000000D+00 E= 3.846586D-02
MO Center= 3.4D-01, 8.5D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.546166 5 C pz 161 -1.410472 6 C py
199 -1.293790 8 C px 256 -1.251361 10 C s
101 1.232032 4 C s 257 -1.158863 10 C px
198 1.068940 8 C s 14 0.954637 1 O s
72 0.835324 3 O s 372 -0.778830 14 O s
Vector 57 Occ=0.000000D+00 E= 5.405396D-02
MO Center= 3.1D-02, -1.7D-01, 3.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.113562 8 C s 130 -9.071650 5 C s
258 -4.756680 10 C py 256 -3.464274 10 C s
103 -3.413495 4 C py 104 3.315083 4 C pz
287 3.319244 11 C py 43 3.130290 2 N s
161 3.029630 6 C py 102 2.764497 4 C px
Vector 58 Occ=0.000000D+00 E= 5.522249D-02
MO Center= -6.1D-01, 1.7D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.181812 6 C s 178 -2.364410 7 H s
43 -2.267651 2 N s 101 -2.015860 4 C s
14 1.999655 1 O s 391 1.899425 15 H s
199 1.614655 8 C px 161 1.591975 6 C py
131 -1.548017 5 C px 314 -1.535973 12 N s
Vector 59 Occ=0.000000D+00 E= 6.502752D-02
MO Center= 1.5D+00, 3.3D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.602627 4 C s 159 -10.202618 6 C s
198 7.610436 8 C s 133 4.053476 5 C pz
104 3.895462 4 C pz 131 3.877162 5 C px
199 -3.620007 8 C px 102 3.533193 4 C px
314 -3.160330 12 N s 130 -3.126605 5 C s
Vector 60 Occ=0.000000D+00 E= 7.125323D-02
MO Center= 3.7D-01, 4.3D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.365679 8 C s 256 -7.319891 10 C s
130 -6.886021 5 C s 259 -5.003502 10 C pz
257 -4.447969 10 C px 287 3.781943 11 C py
101 3.499217 4 C s 199 -2.803648 8 C px
285 -2.540373 11 C s 102 2.500663 4 C px
Vector 61 Occ=0.000000D+00 E= 7.932412D-02
MO Center= 4.5D-01, 6.5D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.499708 6 C s 43 3.249607 2 N s
256 2.775070 10 C s 161 2.350172 6 C py
201 2.327538 8 C pz 200 2.095207 8 C py
102 2.075394 4 C px 257 2.069345 10 C px
72 -1.851847 3 O s 14 -1.781017 1 O s
Vector 62 Occ=0.000000D+00 E= 9.871073D-02
MO Center= 2.0D-01, 1.1D+00, 5.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.240626 6 C s 132 6.393657 5 C py
391 -5.960006 15 H s 257 -4.581984 10 C px
314 -4.367097 12 N s 287 3.691344 11 C py
201 -3.180759 8 C pz 160 3.002889 6 C px
199 -2.950121 8 C px 286 2.938662 11 C px
Vector 63 Occ=0.000000D+00 E= 1.003101D-01
MO Center= 9.4D-01, 1.0D+00, 6.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.357594 6 C s 256 -8.109006 10 C s
200 -6.373382 8 C py 257 -6.031500 10 C px
178 5.191345 7 H s 104 -4.133264 4 C pz
259 -4.137514 10 C pz 43 -3.965906 2 N s
162 -3.801627 6 C pz 287 3.663016 11 C py
Vector 64 Occ=0.000000D+00 E= 1.030227D-01
MO Center= 1.0D+00, 6.7D-01, 7.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.619672 4 C s 178 -3.336101 7 H s
198 3.256018 8 C s 133 3.000602 5 C pz
131 2.778229 5 C px 200 -2.723435 8 C py
391 -2.429191 15 H s 287 2.074309 11 C py
227 -1.930349 9 O s 259 1.680992 10 C pz
Vector 65 Occ=0.000000D+00 E= 1.125050D-01
MO Center= -9.7D-02, -4.3D-01, 8.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.598367 6 C s 101 -8.331075 4 C s
198 -6.993774 8 C s 103 -5.074233 4 C py
43 4.581585 2 N s 102 -3.877732 4 C px
130 3.867421 5 C s 200 -3.591614 8 C py
372 3.242697 14 O s 133 -3.151119 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.193079D-01
MO Center= 5.9D-01, 5.7D-01, 7.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -11.493696 10 C s 198 11.367862 8 C s
259 -8.545879 10 C pz 314 7.576453 12 N s
257 -7.004411 10 C px 133 5.593435 5 C pz
162 -5.261024 6 C pz 199 -5.162348 8 C px
200 -5.186527 8 C py 287 5.179717 11 C py
Vector 67 Occ=0.000000D+00 E= 1.221645D-01
MO Center= 3.5D-01, 4.1D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.100794 10 C px 256 3.899951 10 C s
178 -3.808288 7 H s 132 -3.522639 5 C py
259 3.445358 10 C pz 161 3.000064 6 C py
200 2.998696 8 C py 314 -2.952517 12 N s
288 -2.772240 11 C pz 343 2.640314 13 O s
Vector 68 Occ=0.000000D+00 E= 1.248255D-01
MO Center= 3.1D-02, 4.0D-01, 9.7D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.362897 4 C s 198 8.820547 8 C s
256 -7.897268 10 C s 259 -7.125232 10 C pz
102 5.157245 4 C px 103 5.174907 4 C py
131 4.999855 5 C px 200 -4.504341 8 C py
130 -4.123691 5 C s 257 -4.020653 10 C px
Vector 69 Occ=0.000000D+00 E= 1.300777D-01
MO Center= 3.8D-01, 4.0D-01, 6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -18.122523 8 C s 159 17.056773 6 C s
101 -14.754334 4 C s 130 12.929092 5 C s
103 -8.751787 4 C py 43 8.591056 2 N s
314 -7.092284 12 N s 258 -5.177898 10 C py
133 -4.615809 5 C pz 131 -4.348445 5 C px
Vector 70 Occ=0.000000D+00 E= 1.332968D-01
MO Center= 8.5D-01, 1.7D+00, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.938015 6 C s 132 11.887514 5 C py
101 -10.361915 4 C s 391 -9.227485 15 H s
160 -8.786639 6 C px 178 8.131784 7 H s
102 -5.762089 4 C px 256 -5.453276 10 C s
103 -5.149691 4 C py 257 -5.150013 10 C px
Vector 71 Occ=0.000000D+00 E= 1.347764D-01
MO Center= 2.3D-01, 3.7D-02, 3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 6.026359 6 C py 198 4.819060 8 C s
130 -4.732158 5 C s 43 4.376001 2 N s
160 -3.546910 6 C px 201 3.458436 8 C pz
199 3.433785 8 C px 286 3.274050 11 C px
101 -3.056606 4 C s 72 -2.985490 3 O s
Vector 72 Occ=0.000000D+00 E= 1.455587D-01
MO Center= 1.5D-01, 2.4D-01, 6.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.667550 6 C s 256 -15.355699 10 C s
101 -14.573161 4 C s 198 8.080837 8 C s
314 6.984620 12 N s 257 -6.826037 10 C px
200 -6.607422 8 C py 130 -5.950239 5 C s
131 -5.463696 5 C px 285 -4.954114 11 C s
Vector 73 Occ=0.000000D+00 E= 1.545127D-01
MO Center= 2.3D-01, 6.5D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.212403 6 C s 256 -16.937519 10 C s
198 15.323660 8 C s 200 -10.949787 8 C py
257 -9.219660 10 C px 199 -8.826009 8 C px
130 -7.246044 5 C s 201 -6.750237 8 C pz
131 -5.595811 5 C px 101 -5.066263 4 C s
Vector 74 Occ=0.000000D+00 E= 1.603311D-01
MO Center= 2.6D-01, 4.5D-01, -3.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.309340 6 C s 200 -9.851425 8 C py
256 -9.104888 10 C s 257 -8.793298 10 C px
201 -7.560692 8 C pz 72 6.033445 3 O s
45 -5.342227 2 N py 161 -5.199040 6 C py
104 4.998838 4 C pz 130 4.160068 5 C s
Vector 75 Occ=0.000000D+00 E= 1.646341D-01
MO Center= 2.1D-02, -3.7D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.518955 10 C s 159 -10.075765 6 C s
198 -8.968915 8 C s 199 8.619718 8 C px
200 8.361253 8 C py 43 -7.045425 2 N s
314 -6.827482 12 N s 285 6.188067 11 C s
372 5.615299 14 O s 161 5.396713 6 C py
Vector 76 Occ=0.000000D+00 E= 1.697923D-01
MO Center= -2.1D-01, 5.6D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.502700 4 C s 43 19.171304 2 N s
103 -17.174871 4 C py 257 17.258899 10 C px
198 -15.217029 8 C s 256 13.401006 10 C s
259 11.125832 10 C pz 133 -10.944402 5 C pz
131 -10.384034 5 C px 200 9.410299 8 C py
Vector 77 Occ=0.000000D+00 E= 1.760292D-01
MO Center= -1.6D-01, -1.4D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.952151 6 C s 101 -17.861562 4 C s
104 -12.659201 4 C pz 314 -12.679940 12 N s
131 -12.426401 5 C px 43 -9.705327 2 N s
133 -8.969512 5 C pz 160 -7.922978 6 C px
161 7.332430 6 C py 258 -6.250497 10 C py
Vector 78 Occ=0.000000D+00 E= 1.832972D-01
MO Center= -3.6D-01, -7.7D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 49.758103 8 C s 130 -34.308447 5 C s
256 -18.059653 10 C s 257 -12.979189 10 C px
104 12.657771 4 C pz 43 11.829727 2 N s
259 -11.275949 10 C pz 101 10.102355 4 C s
287 8.618215 11 C py 285 -8.395291 11 C s
Vector 79 Occ=0.000000D+00 E= 1.868152D-01
MO Center= 1.4D-01, -4.2D-02, -2.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 31.544374 8 C s 130 -23.483294 5 C s
314 -15.601861 12 N s 101 13.773565 4 C s
258 -13.290086 10 C py 159 -12.481119 6 C s
287 9.766349 11 C py 257 -7.932909 10 C px
104 6.693542 4 C pz 343 6.495464 13 O s
Vector 80 Occ=0.000000D+00 E= 1.924872D-01
MO Center= 3.6D-01, 2.9D-01, 4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 63.864796 6 C s 101 -48.798263 4 C s
131 -24.631068 5 C px 103 -20.382093 4 C py
104 -19.641513 4 C pz 133 -16.405165 5 C pz
161 15.411655 6 C py 160 -14.869155 6 C px
256 -14.421564 10 C s 130 -14.068119 5 C s
Vector 81 Occ=0.000000D+00 E= 1.992619D-01
MO Center= 2.9D-02, 3.6D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.593080 8 C s 130 -20.110224 5 C s
161 18.195174 6 C py 101 -14.460036 4 C s
133 -13.421955 5 C pz 159 13.233332 6 C s
131 -13.119115 5 C px 160 -10.171637 6 C px
200 9.249936 8 C py 103 -7.088229 4 C py
Vector 82 Occ=0.000000D+00 E= 2.005279D-01
MO Center= 1.2D-01, 5.7D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 38.543650 6 C s 198 29.588693 8 C s
130 -18.676489 5 C s 101 -17.306419 4 C s
256 -16.185625 10 C s 257 -13.850397 10 C px
131 -13.263814 5 C px 161 9.925410 6 C py
133 -9.483588 5 C pz 259 -8.845012 10 C pz
Vector 83 Occ=0.000000D+00 E= 2.058271D-01
MO Center= 9.3D-01, 8.7D-03, 4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 39.824726 6 C py 130 -30.406898 5 C s
198 30.476305 8 C s 200 28.080504 8 C py
256 27.464138 10 C s 257 22.329430 10 C px
131 -19.412315 5 C px 159 -17.711528 6 C s
133 -17.460355 5 C pz 160 -17.488901 6 C px
Vector 84 Occ=0.000000D+00 E= 2.100027D-01
MO Center= -7.3D-01, 3.3D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.256856 8 C s 130 -18.361366 5 C s
161 15.263152 6 C py 131 -11.123330 5 C px
43 10.633500 2 N s 200 8.245400 8 C py
101 -7.440220 4 C s 201 6.810162 8 C pz
259 -6.044289 10 C pz 160 -5.803239 6 C px
Vector 85 Occ=0.000000D+00 E= 2.208606D-01
MO Center= 4.0D-02, -9.3D-01, 9.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 21.634135 10 C s 257 16.408661 10 C px
259 13.760264 10 C pz 314 -12.009753 12 N s
161 11.674059 6 C py 200 10.955646 8 C py
103 -8.552856 4 C py 343 8.192971 13 O s
315 -7.714164 12 N px 159 -7.431135 6 C s
Vector 86 Occ=0.000000D+00 E= 2.337050D-01
MO Center= -2.3D-01, -3.0D-03, 4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.004214 6 C s 101 -21.769212 4 C s
256 -13.759597 10 C s 198 -13.230402 8 C s
130 11.166504 5 C s 257 -9.752286 10 C px
200 -9.679434 8 C py 161 -9.360851 6 C py
102 -9.091725 4 C px 104 -8.174838 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.445793D-01
MO Center= -6.8D-01, 5.4D-01, -4.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 17.726572 10 C s 161 17.290538 6 C py
131 -14.089337 5 C px 133 -13.950954 5 C pz
101 -13.685835 4 C s 287 -12.588403 11 C py
257 12.400335 10 C px 200 11.966056 8 C py
314 -10.178522 12 N s 199 7.701693 8 C px
Vector 88 Occ=0.000000D+00 E= 2.462820D-01
MO Center= 2.4D-02, 1.0D+00, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -35.809210 6 C s 101 33.403768 4 C s
43 -16.354376 2 N s 131 13.788882 5 C px
133 12.974095 5 C pz 103 11.549353 4 C py
161 -9.342090 6 C py 102 8.099503 4 C px
160 7.817309 6 C px 287 6.513828 11 C py
Vector 89 Occ=0.000000D+00 E= 2.514142D-01
MO Center= -2.2D-01, -1.7D-01, -7.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.531540 6 C s 256 -27.496878 10 C s
198 17.472067 8 C s 101 -16.871738 4 C s
257 -16.565434 10 C px 200 -12.159962 8 C py
287 10.179167 11 C py 132 9.382021 5 C py
130 -9.208363 5 C s 259 -8.625028 10 C pz
Vector 90 Occ=0.000000D+00 E= 2.589264D-01
MO Center= -2.4D-01, 1.2D+00, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.241762 12 N s 132 -10.158042 5 C py
256 -9.752974 10 C s 159 8.993042 6 C s
101 -8.058013 4 C s 391 7.983500 15 H s
43 6.687011 2 N s 198 -6.334918 8 C s
285 -5.966591 11 C s 259 -5.741415 10 C pz
Vector 91 Occ=0.000000D+00 E= 2.673858D-01
MO Center= 1.6D+00, -8.1D-01, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.437787 8 C s 159 15.936558 6 C s
130 -14.992554 5 C s 101 -11.806486 4 C s
161 10.411698 6 C py 131 -10.175650 5 C px
133 -6.840820 5 C pz 259 -6.448381 10 C pz
317 6.339507 12 N pz 256 -6.082447 10 C s
Vector 92 Occ=0.000000D+00 E= 2.760725D-01
MO Center= -3.5D-01, 4.4D-01, -4.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -18.074520 10 C px 256 -17.415756 10 C s
101 17.306134 4 C s 161 -15.988291 6 C py
200 -15.193720 8 C py 133 14.807563 5 C pz
103 12.948728 4 C py 131 12.517754 5 C px
259 -11.159295 10 C pz 199 -9.098794 8 C px
Vector 93 Occ=0.000000D+00 E= 2.832127D-01
MO Center= 4.4D-02, 5.3D-01, -1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.919987 10 C s 161 14.823956 6 C py
259 14.151069 10 C pz 314 -13.786851 12 N s
131 -12.094865 5 C px 103 -11.592656 4 C py
133 -9.916363 5 C pz 200 9.224737 8 C py
258 -8.503376 10 C py 257 7.598963 10 C px
Vector 94 Occ=0.000000D+00 E= 2.899881D-01
MO Center= 6.5D-01, -4.6D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 13.711102 8 C py 160 -11.982170 6 C px
103 -9.111636 4 C py 130 -7.920237 5 C s
101 -7.253011 4 C s 258 -7.215864 10 C py
43 6.479082 2 N s 257 6.424051 10 C px
256 6.240801 10 C s 132 6.123251 5 C py
Vector 95 Occ=0.000000D+00 E= 2.935534D-01
MO Center= -1.3D-01, 2.9D-01, 5.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 24.175209 6 C py 130 -16.312092 5 C s
133 -15.019236 5 C pz 256 14.639851 10 C s
200 14.487037 8 C py 198 13.408692 8 C s
131 -12.750827 5 C px 160 -11.233872 6 C px
257 10.748197 10 C px 101 -9.772736 4 C s
Vector 96 Occ=0.000000D+00 E= 2.967276D-01
MO Center= 4.0D-01, -2.4D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.272008 4 C pz 159 -8.955897 6 C s
101 6.891653 4 C s 160 5.549073 6 C px
43 5.086160 2 N s 131 4.874129 5 C px
162 4.872081 6 C pz 46 -4.576045 2 N pz
314 4.506094 12 N s 257 4.378777 10 C px
Vector 97 Occ=0.000000D+00 E= 3.008070D-01
MO Center= -4.9D-02, 6.7D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.947448 12 N s 159 6.719021 6 C s
198 -6.110015 8 C s 287 6.068347 11 C py
256 -5.946919 10 C s 130 5.307039 5 C s
200 -4.674320 8 C py 101 -4.645904 4 C s
43 -4.415309 2 N s 194 -4.063729 8 C s
Vector 98 Occ=0.000000D+00 E= 3.058492D-01
MO Center= -7.1D-01, 5.2D-01, -6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 27.986928 8 C s 101 23.316825 4 C s
159 -20.424494 6 C s 103 14.837714 4 C py
130 -14.679307 5 C s 102 11.493420 4 C px
45 -9.902417 2 N py 257 -8.861109 10 C px
44 -8.012255 2 N px 72 8.046930 3 O s
Vector 99 Occ=0.000000D+00 E= 3.111927D-01
MO Center= -1.7D-01, -3.4D-01, 3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.950264 8 C s 130 -19.010974 5 C s
161 13.584149 6 C py 314 10.057352 12 N s
102 9.658605 4 C px 43 -8.612077 2 N s
200 8.579624 8 C py 159 -8.216270 6 C s
131 -7.173325 5 C px 101 6.621698 4 C s
Vector 100 Occ=0.000000D+00 E= 3.184731D-01
MO Center= 1.1D-01, 5.5D-02, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.251134 4 C s 159 -39.055569 6 C s
131 21.208107 5 C px 104 16.830973 4 C pz
161 -16.911915 6 C py 133 15.909232 5 C pz
103 11.756322 4 C py 160 10.323707 6 C px
287 8.571713 11 C py 198 8.353220 8 C s
Vector 101 Occ=0.000000D+00 E= 3.275337D-01
MO Center= 5.9D-01, -6.9D-01, 6.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.237049 8 C s 159 27.902354 6 C s
130 -22.488251 5 C s 101 -16.645760 4 C s
256 -14.948247 10 C s 160 -12.994957 6 C px
161 11.534384 6 C py 131 -11.361306 5 C px
132 10.589890 5 C py 257 -9.303913 10 C px
Vector 102 Occ=0.000000D+00 E= 3.361232D-01
MO Center= 5.1D-01, -1.1D-01, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.820925 6 C s 101 -12.885855 4 C s
198 12.516865 8 C s 131 -10.813953 5 C px
130 -10.718690 5 C s 161 8.314500 6 C py
103 -7.951703 4 C py 133 -6.767340 5 C pz
104 -6.729129 4 C pz 259 -6.324161 10 C pz
Vector 103 Occ=0.000000D+00 E= 3.389969D-01
MO Center= 7.9D-03, 7.3D-01, 6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.469814 6 C s 101 -9.419180 4 C s
287 -8.648378 11 C py 45 -8.027589 2 N py
288 7.630592 11 C pz 259 -6.438375 10 C pz
132 5.998886 5 C py 103 5.801906 4 C py
130 5.620764 5 C s 258 5.384782 10 C py
Vector 104 Occ=0.000000D+00 E= 3.398230D-01
MO Center= 1.1D+00, -8.0D-01, 3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.056213 6 C s 259 -7.718319 10 C pz
104 -7.659377 4 C pz 201 7.494368 8 C pz
288 7.252410 11 C pz 101 -7.024670 4 C s
317 5.988994 12 N pz 199 5.778535 8 C px
161 5.359563 6 C py 198 -4.871571 8 C s
Vector 105 Occ=0.000000D+00 E= 3.496503D-01
MO Center= -1.5D-01, -5.3D-01, 1.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 45.188990 6 C s 101 -25.731778 4 C s
256 -15.940578 10 C s 257 -15.844434 10 C px
103 -10.621160 4 C py 131 -10.518119 5 C px
132 10.258861 5 C py 102 -9.603223 4 C px
104 -9.371584 4 C pz 315 8.912550 12 N px
Vector 106 Occ=0.000000D+00 E= 3.562818D-01
MO Center= -7.1D-04, -1.7D+00, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.698927 6 C s 101 -16.834888 4 C s
257 -16.129035 10 C px 256 -14.668701 10 C s
198 14.036929 8 C s 104 -10.940612 4 C pz
130 -10.804205 5 C s 259 -8.217028 10 C pz
288 7.895643 11 C pz 131 -7.703729 5 C px
Vector 107 Occ=0.000000D+00 E= 3.625357D-01
MO Center= -1.8D-02, -6.6D-01, -4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 31.744158 10 C s 257 24.879146 10 C px
200 21.160856 8 C py 259 19.817781 10 C pz
198 -18.650796 8 C s 103 -17.848527 4 C py
101 -14.531496 4 C s 161 14.027952 6 C py
199 13.306061 8 C px 201 10.880757 8 C pz
Vector 108 Occ=0.000000D+00 E= 3.768689D-01
MO Center= 1.7D-01, 7.2D-01, 4.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.014941 2 N s 256 -14.045967 10 C s
101 12.129914 4 C s 257 -11.567194 10 C px
161 -11.431514 6 C py 200 -10.379381 8 C py
104 7.975001 4 C pz 201 -7.877827 8 C pz
131 7.832314 5 C px 133 7.870543 5 C pz
Vector 109 Occ=0.000000D+00 E= 3.808089D-01
MO Center= 2.1D-01, -9.3D-01, 5.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.783947 8 C s 101 21.178547 4 C s
256 -14.949566 10 C s 159 -13.377255 6 C s
130 -12.172862 5 C s 104 11.678510 4 C pz
257 -11.612316 10 C px 133 10.750687 5 C pz
131 9.591250 5 C px 102 9.065206 4 C px
Vector 110 Occ=0.000000D+00 E= 3.853417D-01
MO Center= -1.3D-02, -8.6D-01, 8.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -25.546274 12 N s 198 23.732464 8 C s
43 17.503208 2 N s 130 -17.348297 5 C s
200 16.172220 8 C py 372 11.039993 14 O s
161 10.947228 6 C py 258 -10.556636 10 C py
132 9.541857 5 C py 159 -9.069074 6 C s
Vector 111 Occ=0.000000D+00 E= 3.870543D-01
MO Center= -2.7D-01, -4.5D-01, -4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.227205 4 C s 161 -12.998959 6 C py
131 11.438754 5 C px 133 10.548841 5 C pz
256 -10.373396 10 C s 159 -8.957767 6 C s
200 -8.297154 8 C py 199 -7.780680 8 C px
103 7.284227 4 C py 257 -7.272030 10 C px
Vector 112 Occ=0.000000D+00 E= 3.951219D-01
MO Center= 3.0D-01, -5.9D-02, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 23.097392 12 N s 198 20.433044 8 C s
130 -14.839183 5 C s 256 -11.606085 10 C s
259 -11.481886 10 C pz 343 -11.458285 13 O s
258 6.064485 10 C py 199 -5.564435 8 C px
317 5.246607 12 N pz 285 -4.995161 11 C s
Vector 113 Occ=0.000000D+00 E= 4.019630D-01
MO Center= -3.4D-01, 8.3D-01, -3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.819861 2 N s 101 -14.586972 4 C s
14 -11.442263 1 O s 133 -9.124196 5 C pz
161 8.962318 6 C py 159 7.775495 6 C s
131 -7.566957 5 C px 314 7.529059 12 N s
287 -7.237426 11 C py 258 6.242964 10 C py
Vector 114 Occ=0.000000D+00 E= 4.164413D-01
MO Center= 1.4D-01, 6.6D-01, -1.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 45.331307 6 C s 43 29.102807 2 N s
101 -28.246537 4 C s 256 -26.871241 10 C s
314 26.061837 12 N s 200 -14.507501 8 C py
72 -11.657432 3 O s 259 -11.128237 10 C pz
103 -10.129974 4 C py 257 -9.214425 10 C px
Vector 115 Occ=0.000000D+00 E= 4.277198D-01
MO Center= 3.4D-01, 5.6D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.016950 6 C s 256 -11.145057 10 C s
101 -9.763622 4 C s 194 -8.106263 8 C s
257 -8.023057 10 C px 372 7.499021 14 O s
200 -6.551079 8 C py 72 -4.965191 3 O s
315 4.711929 12 N px 97 -4.406457 4 C s
Vector 116 Occ=0.000000D+00 E= 4.324910D-01
MO Center= 1.5D-01, -4.5D-01, 1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.463213 6 C s 101 -18.240097 4 C s
131 -11.507153 5 C px 281 -9.615753 11 C s
103 -8.532185 4 C py 133 -8.470974 5 C pz
256 -7.978379 10 C s 372 -7.655559 14 O s
198 7.590454 8 C s 161 6.802361 6 C py
Vector 117 Occ=0.000000D+00 E= 4.423680D-01
MO Center= 1.3D-01, 5.4D-01, 5.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.532067 6 C s 198 7.739248 8 C s
281 7.727294 11 C s 126 7.108836 5 C s
155 -5.902061 6 C s 101 -5.036900 4 C s
343 4.562222 13 O s 288 4.232268 11 C pz
104 -4.063820 4 C pz 259 -3.988615 10 C pz
Vector 118 Occ=0.000000D+00 E= 4.712335D-01
MO Center= 3.9D-01, 6.8D-01, 4.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.743095 2 N s 252 13.511472 10 C s
256 11.139422 10 C s 198 -10.618922 8 C s
97 -9.230529 4 C s 257 8.800741 10 C px
14 -8.215958 1 O s 200 7.935427 8 C py
199 7.069845 8 C px 126 -6.477999 5 C s
Vector 119 Occ=0.000000D+00 E= 4.839940D-01
MO Center= -4.9D-02, 1.1D+00, -4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.042320 3 O s 14 -13.660440 1 O s
45 -12.127886 2 N py 198 11.077220 8 C s
101 10.404597 4 C s 103 9.518377 4 C py
314 -9.164171 12 N s 257 -8.611701 10 C px
46 -7.860426 2 N pz 252 -7.436519 10 C s
Vector 120 Occ=0.000000D+00 E= 4.890818D-01
MO Center= -1.6D-01, -2.7D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 18.161847 13 O s 159 -14.616869 6 C s
72 12.235751 3 O s 314 -12.086001 12 N s
372 -10.565171 14 O s 317 -10.465580 12 N pz
315 -10.279598 12 N px 43 -9.527255 2 N s
256 8.403593 10 C s 101 8.286827 4 C s
Vector 121 Occ=0.000000D+00 E= 5.011468D-01
MO Center= -1.6D-02, 6.8D-01, 4.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.126236 3 O s 45 -13.662313 2 N py
343 -13.516660 13 O s 103 13.071588 4 C py
14 -11.938063 1 O s 101 9.671845 4 C s
256 -9.542419 10 C s 259 -9.561567 10 C pz
372 9.460191 14 O s 317 8.820521 12 N pz
Vector 122 Occ=0.000000D+00 E= 5.044480D-01
MO Center= 2.1D-01, -6.7D-02, 3.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.133469 6 C s 161 -8.314254 6 C py
198 -8.234768 8 C s 256 -8.050112 10 C s
314 7.918453 12 N s 372 -7.850910 14 O s
101 -6.560462 4 C s 43 5.838481 2 N s
200 -5.554152 8 C py 72 -5.429893 3 O s
Vector 123 Occ=0.000000D+00 E= 5.141800D-01
MO Center= -4.7D-01, -3.8D-01, -1.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.505987 6 C s 198 17.077124 8 C s
372 16.213317 14 O s 130 -14.071811 5 C s
101 -12.015602 4 C s 256 -11.463759 10 C s
317 9.643581 12 N pz 257 -9.563845 10 C px
131 -9.361737 5 C px 315 9.404324 12 N px
Vector 124 Occ=0.000000D+00 E= 5.171966D-01
MO Center= 2.6D-01, 9.0D-01, 3.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.609075 6 C s 103 -11.830826 4 C py
72 -11.097227 3 O s 101 -10.750823 4 C s
45 10.219659 2 N py 314 -9.201623 12 N s
343 8.637673 13 O s 14 7.971005 1 O s
97 -7.090739 4 C s 259 7.117873 10 C pz
Vector 125 Occ=0.000000D+00 E= 5.378906D-01
MO Center= 5.1D-02, 2.2D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.545357 10 C s 257 17.909231 10 C px
198 -16.246959 8 C s 159 -14.268738 6 C s
259 12.495395 10 C pz 343 10.678048 13 O s
126 -10.181875 5 C s 200 9.946432 8 C py
161 9.652021 6 C py 281 8.351911 11 C s
Vector 126 Occ=0.000000D+00 E= 5.407766D-01
MO Center= -3.0D-01, 6.0D-02, -1.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.159822 8 C s 159 -14.226352 6 C s
130 -13.368866 5 C s 14 -11.879404 1 O s
101 11.332303 4 C s 45 -10.594143 2 N py
155 9.419237 6 C s 281 9.351699 11 C s
43 9.021391 2 N s 72 7.864830 3 O s
Vector 127 Occ=0.000000D+00 E= 5.450355D-01
MO Center= 1.6D-01, 3.4D-01, 1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.570477 2 N s 198 -8.980639 8 C s
72 -8.926116 3 O s 103 -7.094883 4 C py
372 -6.621174 14 O s 257 6.362508 10 C px
101 -6.050811 4 C s 252 -6.068294 10 C s
314 5.723108 12 N s 130 5.526461 5 C s
Vector 128 Occ=0.000000D+00 E= 5.563879D-01
MO Center= 3.4D-01, 5.5D-01, 2.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.359703 6 C s 97 11.948852 4 C s
43 -10.715454 2 N s 161 -9.495296 6 C py
256 -8.915589 10 C s 126 -8.516234 5 C s
257 -8.532154 10 C px 372 7.815634 14 O s
252 7.579432 10 C s 200 -7.202076 8 C py
Vector 129 Occ=0.000000D+00 E= 5.589855D-01
MO Center= -3.3D-01, -1.2D-01, -4.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.955624 8 C s 130 -21.129698 5 C s
43 13.177541 2 N s 161 12.776867 6 C py
343 -10.606177 13 O s 372 9.998806 14 O s
317 9.445161 12 N pz 14 -8.939749 1 O s
200 8.813706 8 C py 160 -7.452933 6 C px
Vector 130 Occ=0.000000D+00 E= 5.714534D-01
MO Center= 5.5D-01, 8.9D-01, 7.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.478008 10 C s 161 9.412688 6 C py
257 7.661522 10 C px 200 7.526608 8 C py
259 6.722213 10 C pz 199 6.485353 8 C px
133 -6.406219 5 C pz 287 -6.076224 11 C py
159 -5.547191 6 C s 160 -5.241607 6 C px
Vector 131 Occ=0.000000D+00 E= 5.879466D-01
MO Center= -1.9D-01, 8.0D-01, 2.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.117715 2 N s 159 12.164694 6 C s
256 -8.061413 10 C s 97 -6.981233 4 C s
103 -6.575985 4 C py 132 6.451857 5 C py
14 -6.148328 1 O s 257 -5.523562 10 C px
101 -5.185783 4 C s 252 -5.159703 10 C s
Vector 132 Occ=0.000000D+00 E= 5.927626D-01
MO Center= 8.0D-01, 1.1D-01, 4.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.842920 6 C s 101 -8.031044 4 C s
256 -6.603141 10 C s 200 -5.301066 8 C py
343 4.816478 13 O s 372 -3.969491 14 O s
162 -3.789585 6 C pz 315 -3.588975 12 N px
390 2.994368 15 H s 104 -2.954159 4 C pz
Vector 133 Occ=0.000000D+00 E= 6.050618D-01
MO Center= 4.1D-01, 4.2D-01, 6.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.332210 12 N s 194 9.164435 8 C s
132 -8.213771 5 C py 343 -8.122056 13 O s
126 -7.784093 5 C s 72 7.380462 3 O s
258 7.200495 10 C py 155 -6.893511 6 C s
159 -6.438192 6 C s 198 -6.306861 8 C s
Vector 134 Occ=0.000000D+00 E= 6.183171D-01
MO Center= 4.4D-01, 1.4D-01, 2.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.862307 6 C s 194 11.019942 8 C s
314 11.016542 12 N s 101 -10.899076 4 C s
43 10.142077 2 N s 256 -8.771877 10 C s
343 -6.575653 13 O s 259 -6.277194 10 C pz
155 -6.202332 6 C s 252 -5.689394 10 C s
Vector 135 Occ=0.000000D+00 E= 6.301236D-01
MO Center= 6.6D-01, 8.4D-01, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.488038 5 C s 314 -8.379195 12 N s
198 -7.972210 8 C s 160 5.801480 6 C px
343 5.582600 13 O s 259 4.331860 10 C pz
101 4.071422 4 C s 97 4.008372 4 C s
161 -3.872635 6 C py 317 -3.820650 12 N pz
Vector 136 Occ=0.000000D+00 E= 6.443161D-01
MO Center= 9.4D-01, 1.1D+00, 1.0D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.724189 6 C s 101 -16.308602 4 C s
132 10.374034 5 C py 160 -8.944827 6 C px
155 -8.701938 6 C s 162 -8.490173 6 C pz
256 -8.181431 10 C s 102 -7.820265 4 C px
103 -7.615768 4 C py 104 -7.325419 4 C pz
Vector 137 Occ=0.000000D+00 E= 6.554409D-01
MO Center= 1.2D-01, -1.2D-02, 1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.892132 12 N s 252 -9.014539 10 C s
256 -6.776092 10 C s 343 -6.649610 13 O s
132 -6.075123 5 C py 103 5.460543 4 C py
97 -4.875446 4 C s 131 4.319194 5 C px
254 4.038892 10 C py 101 3.917895 4 C s
Vector 138 Occ=0.000000D+00 E= 6.664185D-01
MO Center= 1.2D+00, 9.5D-02, 8.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.074524 8 C s 194 9.491249 8 C s
43 9.382053 2 N s 281 9.258059 11 C s
126 8.763594 5 C s 130 -8.020763 5 C s
159 -7.486367 6 C s 155 -6.749594 6 C s
101 6.503714 4 C s 227 -6.377750 9 O s
Vector 139 Occ=0.000000D+00 E= 6.750291D-01
MO Center= 1.9D-01, 9.4D-01, 9.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.791801 4 C s 198 16.544798 8 C s
43 -15.104279 2 N s 130 -10.202573 5 C s
281 -8.639440 11 C s 287 6.756994 11 C py
155 -5.666879 6 C s 314 5.401385 12 N s
14 5.090906 1 O s 283 -4.657896 11 C py
Vector 140 Occ=0.000000D+00 E= 6.963326D-01
MO Center= 3.2D-01, 2.5D-01, 5.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.883763 8 C s 252 -10.603781 10 C s
281 9.489435 11 C s 161 -8.987292 6 C py
126 -8.768015 5 C s 198 -7.827262 8 C s
131 6.388129 5 C px 130 6.272268 5 C s
101 6.044535 4 C s 256 -5.561430 10 C s
Vector 141 Occ=0.000000D+00 E= 7.113509D-01
MO Center= 6.0D-02, 6.4D-01, 3.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.301089 6 C s 101 -16.457176 4 C s
194 -10.859972 8 C s 131 -8.569668 5 C px
97 8.200669 4 C s 126 -7.708244 5 C s
130 -7.485306 5 C s 160 -7.217566 6 C px
198 7.055653 8 C s 161 6.949056 6 C py
Vector 142 Occ=0.000000D+00 E= 7.155502D-01
MO Center= 1.0D-01, -2.5D-02, 4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.228279 5 C s 97 -11.896131 4 C s
252 -11.532438 10 C s 155 -9.270879 6 C s
101 -8.908169 4 C s 161 7.927605 6 C py
281 7.631202 11 C s 194 7.495229 8 C s
256 6.879967 10 C s 131 -6.271823 5 C px
Vector 143 Occ=0.000000D+00 E= 7.281559D-01
MO Center= 3.2D-01, 2.1D-01, 2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.939871 10 C s 256 14.770956 10 C s
281 -11.167718 11 C s 198 -10.795268 8 C s
314 -10.490676 12 N s 159 -9.848587 6 C s
257 7.174510 10 C px 259 6.502447 10 C pz
155 -6.468161 6 C s 196 6.322262 8 C py
Vector 144 Occ=0.000000D+00 E= 7.459734D-01
MO Center= -3.4D-01, -6.7D-01, 1.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.392985 10 C s 198 -12.546078 8 C s
97 11.417418 4 C s 310 10.022370 12 N s
159 -9.648181 6 C s 257 9.018246 10 C px
281 -8.819980 11 C s 259 7.900958 10 C pz
130 7.475994 5 C s 314 -6.798021 12 N s
Vector 145 Occ=0.000000D+00 E= 7.525664D-01
MO Center= 1.4D-01, 8.8D-01, 8.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.631470 6 C s 39 9.713278 2 N s
101 8.357059 4 C s 198 -7.121300 8 C s
155 6.915496 6 C s 126 -6.663289 5 C s
281 -6.258128 11 C s 130 5.826162 5 C s
310 5.637126 12 N s 131 5.195204 5 C px
Vector 146 Occ=0.000000D+00 E= 7.763450D-01
MO Center= 1.3D-01, 8.4D-02, 3.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.844226 8 C s 281 -5.842498 11 C s
314 5.507875 12 N s 310 -5.103115 12 N s
39 -4.888608 2 N s 227 -4.290859 9 O s
126 3.613789 5 C s 256 -2.820057 10 C s
99 -2.677384 4 C py 198 2.615460 8 C s
Vector 147 Occ=0.000000D+00 E= 7.790463D-01
MO Center= 2.2D-02, 3.7D-01, 3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 23.766116 11 C s 97 -14.244974 4 C s
155 -9.353542 6 C s 252 -9.343112 10 C s
257 8.252506 10 C px 159 -6.903614 6 C s
256 6.851139 10 C s 99 6.716396 4 C py
43 6.045099 2 N s 194 5.656668 8 C s
Vector 148 Occ=0.000000D+00 E= 7.965245D-01
MO Center= -1.3D-01, 1.7D-02, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.066317 10 C s 283 12.885646 11 C py
99 9.993425 4 C py 198 8.650484 8 C s
97 -7.962263 4 C s 253 -6.667132 10 C px
257 -5.198979 10 C px 282 -5.223678 11 C px
126 -5.082053 5 C s 196 -4.871691 8 C py
Vector 149 Occ=0.000000D+00 E= 8.068755D-01
MO Center= 7.9D-01, -6.1D-03, 4.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.321953 6 C s 198 10.088158 8 C s
97 -9.449512 4 C s 253 -9.348455 10 C px
283 8.967520 11 C py 101 -8.921643 4 C s
130 -8.858839 5 C s 161 6.911488 6 C py
195 -6.925517 8 C px 281 6.599692 11 C s
Vector 150 Occ=0.000000D+00 E= 8.365804D-01
MO Center= -7.2D-01, 1.9D+00, -1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.783362 6 C s 101 -7.852936 4 C s
198 -7.818405 8 C s 102 -6.694930 4 C px
130 4.951905 5 C s 44 4.348172 2 N px
43 3.756345 2 N s 161 -3.320098 6 C py
286 2.514564 11 C px 283 2.499368 11 C py
Vector 151 Occ=0.000000D+00 E= 8.458608D-01
MO Center= 2.6D-01, -8.8D-01, 3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.329920 4 C s 198 10.151218 8 C s
256 -9.342236 10 C s 257 -8.045423 10 C px
103 7.750192 4 C py 314 6.500880 12 N s
131 6.342913 5 C px 133 6.049511 5 C pz
161 -5.681828 6 C py 200 -5.668063 8 C py
Vector 152 Occ=0.000000D+00 E= 8.509912D-01
MO Center= 1.4D-01, -1.1D+00, 2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.697073 6 C s 198 -8.066877 8 C s
101 -7.238072 4 C s 252 -6.068378 10 C s
130 5.898782 5 C s 254 -5.268112 10 C py
227 4.565471 9 O s 104 -4.525486 4 C pz
196 4.538979 8 C py 281 4.536031 11 C s
Vector 153 Occ=0.000000D+00 E= 8.792618D-01
MO Center= -2.6D-01, -5.4D-01, 9.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.378275 4 C s 39 -6.419425 2 N s
159 6.241670 6 C s 310 6.270672 12 N s
252 -6.169356 10 C s 314 -5.862567 12 N s
254 4.393525 10 C py 312 4.294041 12 N py
101 -4.173249 4 C s 281 -4.134848 11 C s
Vector 154 Occ=0.000000D+00 E= 8.835658D-01
MO Center= -4.9D-01, 1.1D+00, -6.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.256390 6 C s 43 14.286844 2 N s
101 -10.954991 4 C s 97 10.044683 4 C s
314 8.344818 12 N s 256 -7.549547 10 C s
14 -5.576068 1 O s 281 -5.582438 11 C s
126 -4.659674 5 C s 252 4.649907 10 C s
Vector 155 Occ=0.000000D+00 E= 8.938106D-01
MO Center= 3.9D-01, 1.5D-01, 2.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.354927 11 C s 126 9.619539 5 C s
97 -9.415659 4 C s 159 -9.052433 6 C s
314 -7.809447 12 N s 194 7.732078 8 C s
101 7.596119 4 C s 155 -7.493312 6 C s
160 4.438941 6 C px 128 -4.360568 5 C py
Vector 156 Occ=0.000000D+00 E= 9.054619D-01
MO Center= 2.5D-01, -2.3D-01, 3.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.938660 12 N s 159 5.907621 6 C s
155 -5.625092 6 C s 126 5.331264 5 C s
196 4.674348 8 C py 256 -4.444974 10 C s
39 -4.293880 2 N s 223 4.018594 9 O s
372 -3.825037 14 O s 343 -3.357329 13 O s
Vector 157 Occ=0.000000D+00 E= 9.408563D-01
MO Center= 2.1D-01, 6.9D-01, 4.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.262569 4 C s 39 -7.717068 2 N s
252 -6.653677 10 C s 283 -6.165373 11 C py
281 -5.414098 11 C s 310 5.426363 12 N s
43 -4.556503 2 N s 100 -3.969495 4 C pz
101 -3.354237 4 C s 129 2.744775 5 C pz
Vector 158 Occ=0.000000D+00 E= 9.593745D-01
MO Center= 5.2D-01, -2.2D-01, 6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -19.030663 6 C s 126 17.300664 5 C s
252 -16.980298 10 C s 281 15.596764 11 C s
194 10.029082 8 C s 97 -9.819986 4 C s
128 -7.716728 5 C py 156 7.443206 6 C px
195 -6.072829 8 C px 254 -5.814968 10 C py
Vector 159 Occ=0.000000D+00 E= 9.744449D-01
MO Center= 3.7D-01, 8.5D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.349444 10 C s 155 6.267256 6 C s
126 -5.215417 5 C s 283 4.174243 11 C py
196 -3.753720 8 C py 72 -3.285612 3 O s
194 -3.285715 8 C s 310 -3.059236 12 N s
253 -2.986094 10 C px 14 2.811189 1 O s
Vector 160 Occ=0.000000D+00 E= 9.807962D-01
MO Center= 2.0D-01, -2.3D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -15.743267 11 C s 155 14.361134 6 C s
126 -11.750341 5 C s 252 11.067242 10 C s
39 9.320795 2 N s 254 8.503341 10 C py
159 8.374603 6 C s 194 -7.918993 8 C s
100 6.818367 4 C pz 128 6.817210 5 C py
Vector 161 Occ=0.000000D+00 E= 9.931678D-01
MO Center= 1.1D-01, 6.9D-01, 2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.126431 6 C s 198 4.273305 8 C s
256 -4.107289 10 C s 253 -3.862962 10 C px
97 3.625639 4 C s 155 3.440433 6 C s
310 3.447707 12 N s 195 -3.123481 8 C px
259 -3.101847 10 C pz 343 -3.079888 13 O s
Vector 162 Occ=0.000000D+00 E= 1.034425D+00
MO Center= 3.2D-02, 7.2D-01, -3.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.652150 4 C pz 68 3.177379 3 O s
43 3.039234 2 N s 99 -2.893541 4 C py
281 -2.861292 11 C s 252 -2.782196 10 C s
41 -2.761345 2 N py 10 2.671652 1 O s
314 2.424397 12 N s 42 2.381099 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.045110D+00
MO Center= -4.1D-02, -1.7D+00, 6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.550710 12 N s 343 -5.232415 13 O s
281 4.360277 11 C s 126 4.087734 5 C s
372 -3.049599 14 O s 254 -2.790418 10 C py
312 -2.604286 12 N py 342 2.551977 13 O pz
159 -2.521343 6 C s 198 2.398531 8 C s
Vector 164 Occ=0.000000D+00 E= 1.054729D+00
MO Center= 3.3D-01, 2.3D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.377866 5 C s 155 -4.829799 6 C s
252 -4.828371 10 C s 198 -3.887946 8 C s
227 3.530409 9 O s 195 -3.399056 8 C px
100 -3.346074 4 C pz 156 2.724937 6 C px
256 2.646371 10 C s 223 2.605902 9 O s
Vector 165 Occ=0.000000D+00 E= 1.060135D+00
MO Center= -5.9D-01, 3.4D-01, -7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.486270 6 C s 256 -6.471475 10 C s
281 5.966471 11 C s 257 -5.069420 10 C px
200 -4.743021 8 C py 252 -3.906522 10 C s
198 3.705003 8 C s 101 -3.607832 4 C s
254 -3.508767 10 C py 199 -3.102608 8 C px
Vector 166 Occ=0.000000D+00 E= 1.070607D+00
MO Center= -3.2D-01, 7.1D-01, -5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.892658 10 C s 198 6.264612 8 C s
159 -5.466381 6 C s 194 5.156715 8 C s
101 4.828435 4 C s 253 -4.429733 10 C px
97 -4.154652 4 C s 130 -4.080018 5 C s
283 4.091412 11 C py 281 -3.532370 11 C s
Vector 167 Occ=0.000000D+00 E= 1.076594D+00
MO Center= -3.1D-01, 7.8D-02, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.656791 4 C s 159 -11.794579 6 C s
133 8.926265 5 C pz 131 8.763319 5 C px
103 8.601587 4 C py 161 -8.561275 6 C py
281 -8.400466 11 C s 256 -7.845823 10 C s
252 7.804924 10 C s 314 6.595914 12 N s
Vector 168 Occ=0.000000D+00 E= 1.083104D+00
MO Center= -2.2D-01, 9.8D-02, -6.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.752263 2 N s 159 9.136810 6 C s
72 -7.976535 3 O s 101 -6.978900 4 C s
97 5.227218 4 C s 39 5.059570 2 N s
314 4.977401 12 N s 343 -4.844846 13 O s
99 -4.552312 4 C py 310 3.766412 12 N s
Vector 169 Occ=0.000000D+00 E= 1.085357D+00
MO Center= 3.1D-01, 2.1D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.139035 2 N s 101 -6.740515 4 C s
159 6.194677 6 C s 281 -5.864527 11 C s
72 -4.551138 3 O s 99 -4.566503 4 C py
131 -4.128325 5 C px 43 4.030455 2 N s
372 -4.018065 14 O s 103 -3.830149 4 C py
Vector 170 Occ=0.000000D+00 E= 1.092990D+00
MO Center= 1.3D-01, 2.8D-01, -1.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.325119 4 C s 281 -8.282459 11 C s
126 -7.058009 5 C s 159 -5.361128 6 C s
101 5.186877 4 C s 99 -4.447490 4 C py
43 -4.208363 2 N s 155 4.106720 6 C s
128 3.944710 5 C py 131 3.105100 5 C px
Vector 171 Occ=0.000000D+00 E= 1.098863D+00
MO Center= 4.3D-01, -3.1D-01, -6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.188306 10 C s 97 5.909747 4 C s
257 5.490410 10 C px 199 4.982873 8 C px
281 -4.890670 11 C s 161 4.843858 6 C py
259 4.607554 10 C pz 198 -4.417105 8 C s
99 -3.947917 4 C py 101 -3.340203 4 C s
Vector 172 Occ=0.000000D+00 E= 1.110406D+00
MO Center= 6.0D-01, -4.7D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.530825 8 C s 43 8.715129 2 N s
14 -7.102805 1 O s 200 5.992551 8 C py
252 5.811192 10 C s 101 -5.266760 4 C s
372 5.205614 14 O s 198 5.049667 8 C s
103 -4.696664 4 C py 130 -4.424765 5 C s
Vector 173 Occ=0.000000D+00 E= 1.119174D+00
MO Center= -8.6D-01, 1.2D+00, -1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.000514 6 C s 101 -7.785550 4 C s
281 4.930048 11 C s 97 -4.759369 4 C s
104 -4.522575 4 C pz 131 -4.396191 5 C px
198 -3.989281 8 C s 314 -3.731243 12 N s
252 3.646991 10 C s 126 -3.530435 5 C s
Vector 174 Occ=0.000000D+00 E= 1.120981D+00
MO Center= 2.6D-03, -1.3D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.847099 6 C s 97 11.507053 4 C s
194 -9.692996 8 C s 198 8.541050 8 C s
101 -7.289831 4 C s 252 7.033771 10 C s
126 -6.420977 5 C s 130 -5.033835 5 C s
256 -4.495374 10 C s 155 -4.035195 6 C s
Vector 175 Occ=0.000000D+00 E= 1.132945D+00
MO Center= -2.5D-01, 2.8D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.449796 12 N s 126 -5.609670 5 C s
155 5.023845 6 C s 372 -4.848340 14 O s
43 -4.777554 2 N s 194 -4.508704 8 C s
343 -4.371640 13 O s 101 4.134157 4 C s
159 -4.031764 6 C s 161 -3.964431 6 C py
Vector 176 Occ=0.000000D+00 E= 1.145199D+00
MO Center= 1.0D-01, 3.1D-02, -7.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.311992 8 C s 14 -9.469165 1 O s
194 7.921130 8 C s 281 7.602800 11 C s
343 -7.491996 13 O s 256 -6.716277 10 C s
101 6.249662 4 C s 97 -6.137568 4 C s
130 -5.829920 5 C s 372 5.099634 14 O s
Vector 177 Occ=0.000000D+00 E= 1.152093D+00
MO Center= 2.1D-01, -7.8D-01, 7.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.725178 5 C s 252 -8.349251 10 C s
72 4.910258 3 O s 194 4.475599 8 C s
101 -4.427369 4 C s 128 -3.999281 5 C py
159 3.816936 6 C s 14 -3.355622 1 O s
133 -2.909858 5 C pz 254 -2.845161 10 C py
Vector 178 Occ=0.000000D+00 E= 1.158118D+00
MO Center= -3.3D-01, -4.6D-01, 6.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -10.083346 8 C s 130 9.223861 5 C s
281 9.141496 11 C s 372 -8.982318 14 O s
343 8.450435 13 O s 14 -7.525551 1 O s
126 -5.944644 5 C s 161 -5.788124 6 C py
315 -5.553334 12 N px 317 -5.431942 12 N pz
Vector 179 Occ=0.000000D+00 E= 1.163626D+00
MO Center= -2.7D-01, 5.4D-01, -3.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.420078 6 C s 126 9.606074 5 C s
198 8.882828 8 C s 43 8.011488 2 N s
130 -6.621409 5 C s 101 5.913582 4 C s
72 -5.878297 3 O s 281 -5.906742 11 C s
97 -5.589470 4 C s 372 -5.210169 14 O s
Vector 180 Occ=0.000000D+00 E= 1.175326D+00
MO Center= -6.0D-02, -1.0D+00, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.865737 4 C s 159 -14.517090 6 C s
198 12.413207 8 C s 314 -12.417373 12 N s
252 -7.579386 10 C s 130 -6.603129 5 C s
343 6.526292 13 O s 43 -6.171407 2 N s
133 5.592755 5 C pz 281 4.880491 11 C s
Vector 181 Occ=0.000000D+00 E= 1.178538D+00
MO Center= -2.2D-01, 1.2D+00, -3.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.627132 2 N s 159 11.096554 6 C s
72 -9.451228 3 O s 101 -8.670797 4 C s
126 -7.498342 5 C s 130 -7.430544 5 C s
103 -7.391685 4 C py 194 -7.337868 8 C s
97 7.208297 4 C s 45 6.247683 2 N py
Vector 182 Occ=0.000000D+00 E= 1.189798D+00
MO Center= 4.5D-01, -8.8D-01, 3.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -7.646822 10 C s 159 7.245574 6 C s
257 -7.262663 10 C px 126 -5.371526 5 C s
198 4.954065 8 C s 201 -4.841883 8 C pz
200 -4.509704 8 C py 14 -4.476167 1 O s
45 -3.754247 2 N py 281 -3.624694 11 C s
Vector 183 Occ=0.000000D+00 E= 1.203582D+00
MO Center= 1.2D+00, -6.0D-01, 7.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.184519 6 C s 256 -14.131271 10 C s
200 -10.151576 8 C py 257 -9.032977 10 C px
201 -6.028129 8 C pz 199 -5.512569 8 C px
101 -5.333468 4 C s 161 -5.266940 6 C py
72 -5.104331 3 O s 155 -5.043931 6 C s
Vector 184 Occ=0.000000D+00 E= 1.207959D+00
MO Center= 6.2D-02, -5.1D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.744879 12 N s 256 -11.390369 10 C s
252 11.315293 10 C s 200 -8.334373 8 C py
194 -7.887592 8 C s 101 7.351986 4 C s
257 -7.248868 10 C px 155 7.046268 6 C s
368 7.041898 14 O s 259 -6.862691 10 C pz
Vector 185 Occ=0.000000D+00 E= 1.210218D+00
MO Center= 4.9D-01, 7.0D-02, 5.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.293514 8 C s 281 9.638367 11 C s
256 7.431032 10 C s 198 -7.128790 8 C s
126 -6.611465 5 C s 99 6.326076 4 C py
223 -5.978677 9 O s 257 5.714144 10 C px
97 -5.596405 4 C s 200 5.281356 8 C py
Vector 186 Occ=0.000000D+00 E= 1.216883D+00
MO Center= 5.0D-02, 6.7D-01, -7.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -10.616753 8 C s 97 10.042400 4 C s
155 8.610352 6 C s 159 -6.550063 6 C s
256 6.530689 10 C s 257 5.574954 10 C px
200 5.332461 8 C py 14 4.726552 1 O s
161 4.700357 6 C py 130 -4.232041 5 C s
Vector 187 Occ=0.000000D+00 E= 1.230620D+00
MO Center= 2.9D-02, 8.3D-01, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.578874 4 C s 159 8.340395 6 C s
198 8.149001 8 C s 281 -6.748770 11 C s
256 -6.274635 10 C s 126 5.850928 5 C s
283 -4.750827 11 C py 130 -4.427659 5 C s
72 -4.298897 3 O s 194 -4.256854 8 C s
Vector 188 Occ=0.000000D+00 E= 1.236254D+00
MO Center= 1.6D-01, -1.3D-01, 3.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.988413 1 O s 198 -6.397499 8 C s
45 6.256909 2 N py 72 -5.713406 3 O s
195 5.103242 8 C px 256 4.946671 10 C s
314 -4.923630 12 N s 223 -4.823552 9 O s
252 4.603606 10 C s 155 4.407961 6 C s
Vector 189 Occ=0.000000D+00 E= 1.247692D+00
MO Center= -1.6D-01, 2.0D-02, 1.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.125587 8 C s 159 -13.047205 6 C s
72 10.906531 3 O s 283 10.345642 11 C py
130 -9.816950 5 C s 314 -9.320487 12 N s
252 9.123057 10 C s 161 9.025156 6 C py
194 -8.982032 8 C s 14 -8.664547 1 O s
Vector 190 Occ=0.000000D+00 E= 1.260393D+00
MO Center= 9.6D-02, 5.3D-01, 4.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.205114 5 C s 155 -16.343294 6 C s
281 14.125760 11 C s 43 -12.754382 2 N s
252 -8.671256 10 C s 128 -5.840127 5 C py
14 5.523202 1 O s 198 4.960762 8 C s
72 4.305906 3 O s 103 4.164872 4 C py
Vector 191 Occ=0.000000D+00 E= 1.272304D+00
MO Center= 1.4D-02, 3.1D-01, 1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.144103 13 O s 126 -7.171801 5 C s
194 -7.205933 8 C s 155 6.102197 6 C s
198 -6.026482 8 C s 372 -5.997765 14 O s
14 5.593241 1 O s 43 -5.254388 2 N s
252 5.123451 10 C s 317 -4.735761 12 N pz
Vector 192 Occ=0.000000D+00 E= 1.282516D+00
MO Center= -7.8D-01, -8.3D-01, -5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.607775 14 O s 343 -12.956316 13 O s
317 10.505941 12 N pz 315 9.794577 12 N px
10 -9.581017 1 O s 159 8.976975 6 C s
368 -8.349517 14 O s 14 8.293127 1 O s
259 -8.119883 10 C pz 256 -7.782769 10 C s
Vector 193 Occ=0.000000D+00 E= 1.294235D+00
MO Center= -6.2D-02, 1.4D+00, -3.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 17.149009 10 C s 72 -13.177716 3 O s
68 9.013610 3 O s 45 8.929205 2 N py
14 7.346141 1 O s 103 -7.174632 4 C py
343 6.995722 13 O s 97 6.610740 4 C s
314 -6.340120 12 N s 281 -6.147436 11 C s
Vector 194 Occ=0.000000D+00 E= 1.297257D+00
MO Center= -1.2D-01, -7.8D-01, 1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.408456 12 N s 43 9.129933 2 N s
343 -7.886992 13 O s 159 7.248468 6 C s
256 -6.566074 10 C s 339 6.120566 13 O s
101 -5.145668 4 C s 310 -4.991777 12 N s
259 -4.833957 10 C pz 252 -4.509058 10 C s
Vector 195 Occ=0.000000D+00 E= 1.312423D+00
MO Center= 1.6D-01, -1.2D-01, 2.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 20.167117 11 C s 97 -16.666440 4 C s
252 -15.720221 10 C s 155 -13.056911 6 C s
72 -10.564760 3 O s 195 -10.368813 8 C px
126 10.268180 5 C s 223 8.864383 9 O s
314 8.872269 12 N s 343 -8.433559 13 O s
Vector 196 Occ=0.000000D+00 E= 1.323749D+00
MO Center= 1.2D-01, 4.9D-01, 3.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.041469 6 C s 155 -9.077815 6 C s
101 -8.261060 4 C s 43 7.880581 2 N s
314 7.830781 12 N s 72 -6.459956 3 O s
97 -6.181820 4 C s 281 -6.185282 11 C s
194 6.134053 8 C s 195 -4.736789 8 C px
Vector 197 Occ=0.000000D+00 E= 1.334289D+00
MO Center= -1.3D-01, -5.4D-01, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.054133 8 C s 126 13.728833 5 C s
97 -12.272320 4 C s 130 -11.980456 5 C s
252 10.899319 10 C s 372 10.471077 14 O s
43 10.124780 2 N s 256 -8.876373 10 C s
159 8.640650 6 C s 343 -8.285303 13 O s
Vector 198 Occ=0.000000D+00 E= 1.339608D+00
MO Center= 3.8D-01, 5.4D-01, 3.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.800867 11 C s 126 -7.649427 5 C s
194 -6.767513 8 C s 372 5.655339 14 O s
198 5.569064 8 C s 223 5.329264 9 O s
196 4.024306 8 C py 343 -4.016933 13 O s
130 -3.899033 5 C s 317 3.835894 12 N pz
Vector 199 Occ=0.000000D+00 E= 1.344102D+00
MO Center= 1.8D-01, 4.7D-01, 2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 12.110084 13 O s 256 11.208992 10 C s
72 -10.338680 3 O s 101 -9.724216 4 C s
103 -9.373440 4 C py 257 9.306347 10 C px
161 8.653684 6 C py 259 8.660393 10 C pz
372 -8.297996 14 O s 315 -7.931209 12 N px
Vector 200 Occ=0.000000D+00 E= 1.366425D+00
MO Center= 6.7D-03, 1.6D-01, 1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -20.910286 11 C s 97 19.785740 4 C s
99 -9.151666 4 C py 314 9.105577 12 N s
283 -7.280507 11 C py 343 -6.629702 13 O s
198 5.455583 8 C s 252 5.308157 10 C s
339 5.137003 13 O s 161 4.934284 6 C py
Vector 201 Occ=0.000000D+00 E= 1.376789D+00
MO Center= 1.5D-01, 4.6D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.483701 6 C s 97 -9.796973 4 C s
101 7.147859 4 C s 159 -7.038092 6 C s
100 -5.882550 4 C pz 127 -5.624410 5 C px
129 -4.537840 5 C pz 314 -4.363098 12 N s
98 -4.256001 4 C px 194 -4.042581 8 C s
Vector 202 Occ=0.000000D+00 E= 1.384002D+00
MO Center= 5.3D-01, -4.1D-01, 3.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.808834 6 C s 97 12.280451 4 C s
126 -10.430778 5 C s 196 -7.088608 8 C py
43 -5.366778 2 N s 72 4.858544 3 O s
128 4.326286 5 C py 157 -4.126708 6 C py
259 -3.576921 10 C pz 158 -3.541198 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.404828D+00
MO Center= 1.0D-01, 5.0D-01, 8.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.572859 4 C s 281 -9.998738 11 C s
159 9.886273 6 C s 314 6.176487 12 N s
253 -6.097669 10 C px 283 6.030060 11 C py
157 -5.654433 6 C py 43 -5.500332 2 N s
256 -5.161597 10 C s 101 -4.921085 4 C s
Vector 204 Occ=0.000000D+00 E= 1.421442D+00
MO Center= 6.3D-01, 2.4D-01, 4.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.159336 6 C s 194 -11.504213 8 C s
196 -8.377191 8 C py 281 8.188716 11 C s
198 6.268601 8 C s 126 -6.135131 5 C s
43 6.055447 2 N s 223 -5.661309 9 O s
157 -5.397415 6 C py 256 -5.362533 10 C s
Vector 205 Occ=0.000000D+00 E= 1.448490D+00
MO Center= 3.2D-01, 1.2D-01, 3.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 24.517166 10 C s 281 -18.765428 11 C s
194 -13.524915 8 C s 97 11.043968 4 C s
126 -8.635095 5 C s 159 6.691249 6 C s
155 6.555861 6 C s 132 4.360741 5 C py
310 -4.233111 12 N s 282 -4.130636 11 C px
Vector 206 Occ=0.000000D+00 E= 1.462956D+00
MO Center= 2.0D-01, 4.3D-01, 2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.645932 4 C s 155 11.607260 6 C s
159 -7.919838 6 C s 281 -7.501447 11 C s
101 6.563087 4 C s 126 -6.179664 5 C s
314 -5.367641 12 N s 310 4.572811 12 N s
252 4.257808 10 C s 39 -3.867819 2 N s
Vector 207 Occ=0.000000D+00 E= 1.474613D+00
MO Center= -4.4D-01, 5.8D-01, -5.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.687912 6 C s 97 7.833531 4 C s
101 -7.835500 4 C s 39 -5.888843 2 N s
314 -5.521464 12 N s 343 4.931195 13 O s
103 -4.891907 4 C py 281 -4.268228 11 C s
194 -4.233747 8 C s 155 -3.869122 6 C s
Vector 208 Occ=0.000000D+00 E= 1.490984D+00
MO Center= 1.6D-01, 6.0D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -18.095599 11 C s 97 16.983594 4 C s
252 14.824987 10 C s 155 14.218802 6 C s
126 -12.915157 5 C s 194 -11.275230 8 C s
43 -7.367633 2 N s 99 -5.767802 4 C py
195 5.470094 8 C px 223 -5.325320 9 O s
Vector 209 Occ=0.000000D+00 E= 1.498869D+00
MO Center= 2.8D-02, 7.0D-01, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 6.593507 11 C py 99 6.051157 4 C py
97 -5.850436 4 C s 252 4.459313 10 C s
126 -4.406123 5 C s 253 -4.324189 10 C px
161 4.203827 6 C py 132 -3.880475 5 C py
310 -3.764620 12 N s 155 3.207874 6 C s
Vector 210 Occ=0.000000D+00 E= 1.512051D+00
MO Center= -5.5D-01, 4.8D-01, -6.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 14.812010 11 C s 97 -7.403834 4 C s
252 -6.815249 10 C s 99 3.733745 4 C py
198 3.260297 8 C s 43 2.991043 2 N s
130 -2.902162 5 C s 100 2.779989 4 C pz
39 2.734924 2 N s 157 -2.466578 6 C py
Vector 211 Occ=0.000000D+00 E= 1.527346D+00
MO Center= -9.2D-03, 3.7D-02, 7.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.997917 5 C s 155 -8.106996 6 C s
97 -6.577463 4 C s 223 6.236057 9 O s
198 5.982416 8 C s 195 -4.064496 8 C px
130 -3.975710 5 C s 132 3.506269 5 C py
43 3.378253 2 N s 103 -3.161650 4 C py
Vector 212 Occ=0.000000D+00 E= 1.546868D+00
MO Center= -2.8D-01, -8.6D-01, 2.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.439703 4 C s 159 -8.992588 6 C s
283 -9.019188 11 C py 155 7.203272 6 C s
99 -6.347704 4 C py 198 -5.912120 8 C s
39 -5.172607 2 N s 100 -4.904692 4 C pz
253 4.865793 10 C px 194 -4.818920 8 C s
Vector 213 Occ=0.000000D+00 E= 1.579515D+00
MO Center= 4.8D-01, 7.1D-01, 6.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.264438 5 C s 198 6.261351 8 C s
314 -3.804546 12 N s 101 3.363455 4 C s
281 3.148947 11 C s 257 -2.906519 10 C px
132 2.847207 5 C py 390 -2.758411 15 H s
194 2.737778 8 C s 160 2.662071 6 C px
Vector 214 Occ=0.000000D+00 E= 1.598788D+00
MO Center= 5.0D-01, -1.5D-01, 4.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.738280 6 C s 194 -10.826736 8 C s
126 -9.684430 5 C s 196 -4.681525 8 C py
39 4.156570 2 N s 157 -4.011398 6 C py
254 4.001575 10 C py 281 -3.490433 11 C s
160 -2.917706 6 C px 314 2.881074 12 N s
Vector 215 Occ=0.000000D+00 E= 1.622237D+00
MO Center= 1.2D-01, 8.0D-01, 3.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.530479 6 C s 281 -6.148050 11 C s
252 5.840463 10 C s 256 -3.898037 10 C s
254 3.634863 10 C py 101 -3.594765 4 C s
194 -3.473197 8 C s 310 3.465465 12 N s
223 -3.307125 9 O s 257 -3.242272 10 C px
Vector 216 Occ=0.000000D+00 E= 1.669366D+00
MO Center= -5.3D-01, 7.1D-01, -6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.459355 2 N s 194 3.225982 8 C s
198 -3.133652 8 C s 159 2.859073 6 C s
41 -2.558314 2 N py 100 2.412605 4 C pz
254 -2.402657 10 C py 103 -2.327570 4 C py
130 2.308417 5 C s 101 -2.225316 4 C s
Vector 217 Occ=0.000000D+00 E= 1.679379D+00
MO Center= 1.1D+00, -4.0D-01, 7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.613602 6 C s 200 -3.982168 8 C py
256 -3.770780 10 C s 257 -3.307236 10 C px
253 3.105984 10 C px 281 -3.112574 11 C s
314 -2.961590 12 N s 39 2.825111 2 N s
198 -2.811763 8 C s 170 -2.742789 6 C dxy
Vector 218 Occ=0.000000D+00 E= 1.697378D+00
MO Center= 2.9D-01, -5.9D-01, 2.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 12.249950 11 C s 310 -9.900663 12 N s
155 -9.110538 6 C s 126 8.855884 5 C s
39 -8.106804 2 N s 254 -7.400387 10 C py
194 7.258302 8 C s 312 -5.360858 12 N py
100 -3.965972 4 C pz 99 3.898451 4 C py
Vector 219 Occ=0.000000D+00 E= 1.702618D+00
MO Center= 1.4D-01, 2.9D-01, -5.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.383836 2 N pz 281 -3.177485 11 C s
99 -3.063813 4 C py 159 3.053129 6 C s
39 2.993429 2 N s 101 -2.846433 4 C s
155 2.745742 6 C s 103 -2.654452 4 C py
131 -2.338168 5 C px 161 2.201360 6 C py
Vector 220 Occ=0.000000D+00 E= 1.729333D+00
MO Center= -1.5D-01, -8.3D-01, 1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.187209 11 C py 99 5.914912 4 C py
97 -4.985256 4 C s 281 4.019310 11 C s
196 -3.957110 8 C py 198 -3.582701 8 C s
253 -3.295899 10 C px 310 -3.106127 12 N s
223 -3.077611 9 O s 252 2.790483 10 C s
Vector 221 Occ=0.000000D+00 E= 1.754471D+00
MO Center= 3.1D-01, -3.0D-01, 1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.160787 6 C s 101 -3.981228 4 C s
41 -3.433798 2 N py 310 3.402255 12 N s
100 3.210302 4 C pz 194 -3.159276 8 C s
103 -3.052401 4 C py 126 -2.649235 5 C s
252 2.480829 10 C s 68 2.053418 3 O s
Vector 222 Occ=0.000000D+00 E= 1.791356D+00
MO Center= 1.2D-01, -1.4D+00, 5.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.841653 12 N s 368 -3.829166 14 O s
311 -3.644282 12 N px 313 -3.621097 12 N pz
339 3.187884 13 O s 252 3.138229 10 C s
39 2.920342 2 N s 43 -2.776893 2 N s
281 -2.751490 11 C s 314 -2.631323 12 N s
Vector 223 Occ=0.000000D+00 E= 1.806116D+00
MO Center= -5.3D-01, 9.1D-01, -4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.064595 1 O s 42 4.066720 2 N pz
99 -3.734974 4 C py 126 -3.441037 5 C s
281 -3.450165 11 C s 43 3.302968 2 N s
155 3.175662 6 C s 41 2.882098 2 N py
68 -2.684712 3 O s 40 2.354914 2 N px
Vector 224 Occ=0.000000D+00 E= 1.821763D+00
MO Center= -5.8D-01, 5.2D-01, -7.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.325010 2 N py 68 -4.054462 3 O s
252 3.797198 10 C s 43 -3.203040 2 N s
42 2.846621 2 N pz 10 2.758983 1 O s
101 2.329303 4 C s 14 2.122204 1 O s
100 -2.009803 4 C pz 159 -1.985941 6 C s
Vector 225 Occ=0.000000D+00 E= 1.838834D+00
MO Center= -2.3D-01, 1.0D+00, -2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.479302 12 N s 256 -5.772909 10 C s
126 -5.141533 5 C s 310 -5.013608 12 N s
97 -4.119974 4 C s 155 3.848854 6 C s
39 3.473056 2 N s 198 3.198463 8 C s
142 -2.870865 5 C dxz 257 -2.775567 10 C px
Vector 226 Occ=0.000000D+00 E= 1.845801D+00
MO Center= -2.5D-01, -2.6D-01, -1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.153938 2 N s 43 -7.148214 2 N s
159 -6.393679 6 C s 310 6.355953 12 N s
314 -6.245327 12 N s 256 5.655470 10 C s
101 3.988241 4 C s 283 3.851918 11 C py
97 -3.475427 4 C s 198 -3.368143 8 C s
Vector 227 Occ=0.000000D+00 E= 1.876706D+00
MO Center= 1.1D-01, 9.1D-02, 4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.305064 2 N s 310 -5.294306 12 N s
155 -3.839696 6 C s 43 -3.016746 2 N s
159 -2.849600 6 C s 172 -2.815572 6 C dyy
339 2.823769 13 O s 194 -2.798649 8 C s
142 2.616920 5 C dxz 196 2.602663 8 C py
Vector 228 Occ=0.000000D+00 E= 1.883634D+00
MO Center= -5.6D-01, 1.5D-01, -2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.479274 12 N s 99 -6.233615 4 C py
283 -6.176665 11 C py 97 5.697572 4 C s
281 -5.182430 11 C s 314 -5.014964 12 N s
159 -4.607579 6 C s 256 4.239197 10 C s
155 3.782999 6 C s 39 2.635543 2 N s
Vector 229 Occ=0.000000D+00 E= 1.898710D+00
MO Center= 9.3D-02, -4.8D-01, 5.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 5.253577 11 C py 97 -4.591855 4 C s
310 4.362778 12 N s 252 3.744775 10 C s
198 -3.488227 8 C s 99 3.017934 4 C py
130 2.762937 5 C s 39 2.429103 2 N s
115 2.311662 4 C dyz 372 -2.242679 14 O s
Vector 230 Occ=0.000000D+00 E= 1.911156D+00
MO Center= 1.6D-01, 4.2D-02, -2.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.077073 2 N s 310 -5.578677 12 N s
256 -4.935675 10 C s 314 4.754402 12 N s
161 -3.587174 6 C py 257 -3.584053 10 C px
200 -3.165282 8 C py 43 -3.122349 2 N s
223 2.812138 9 O s 101 2.675659 4 C s
Vector 231 Occ=0.000000D+00 E= 1.938904D+00
MO Center= -1.9D-01, 7.6D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.037317 2 N s 97 -5.352240 4 C s
314 -4.881438 12 N s 115 -3.527496 4 C dyz
252 3.491460 10 C s 310 3.397036 12 N s
389 3.258690 15 H s 112 -2.933083 4 C dxy
144 -2.935983 5 C dyz 256 2.881982 10 C s
Vector 232 Occ=0.000000D+00 E= 1.957551D+00
MO Center= -5.8D-02, 9.4D-02, 2.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.779180 4 C s 283 -7.669421 11 C py
99 -5.739899 4 C py 281 -4.177555 11 C s
253 3.936670 10 C px 43 -3.406212 2 N s
155 3.297888 6 C s 143 3.263164 5 C dyy
389 -2.830650 15 H s 126 -2.789618 5 C s
Vector 233 Occ=0.000000D+00 E= 2.076503D+00
MO Center= 5.0D-01, -1.3D+00, 6.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.522274 12 N s 198 -3.678930 8 C s
298 3.352843 11 C dyy 194 -2.806026 8 C s
253 2.690830 10 C px 130 2.504901 5 C s
248 -2.436492 10 C s 266 -2.368453 10 C dxx
211 2.253257 8 C dyy 223 -2.254713 9 O s
Vector 234 Occ=0.000000D+00 E= 2.089009D+00
MO Center= 6.0D-01, 2.3D-02, 2.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.751874 2 N s 122 3.892489 5 C s
298 3.746972 11 C dyy 143 3.546980 5 C dyy
151 -3.366329 6 C s 93 -3.150407 4 C s
169 -3.157240 6 C dxx 176 2.817814 7 H s
389 -2.814518 15 H s 172 -2.488223 6 C dyy
Vector 235 Occ=0.000000D+00 E= 2.100132D+00
MO Center= -6.4D-01, 1.4D+00, -1.0D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.731678 11 C s 252 -6.584178 10 C s
126 5.995254 5 C s 97 -5.200699 4 C s
194 4.552155 8 C s 155 -4.016442 6 C s
310 -3.444740 12 N s 198 3.085820 8 C s
254 -3.042512 10 C py 176 -2.755978 7 H s
Vector 236 Occ=0.000000D+00 E= 2.123390D+00
MO Center= 4.8D-03, -1.5D+00, 3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.773360 10 C s 281 -4.080235 11 C s
254 3.117847 10 C py 194 -3.072150 8 C s
126 -2.449295 5 C s 97 2.205952 4 C s
155 2.203823 6 C s 39 1.999457 2 N s
314 1.920833 12 N s 198 1.878923 8 C s
Vector 237 Occ=0.000000D+00 E= 2.214555D+00
MO Center= -3.7D-01, -1.4D-01, -1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 8.117340 10 C s 198 -7.273382 8 C s
257 5.192624 10 C px 143 4.756427 5 C dyy
389 -4.694724 15 H s 310 4.503165 12 N s
259 4.138048 10 C pz 130 3.606422 5 C s
287 -3.421576 11 C py 200 3.362310 8 C py
Vector 238 Occ=0.000000D+00 E= 2.243600D+00
MO Center= -8.8D-02, 2.2D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 6.398220 7 H s 143 6.150034 5 C dyy
389 -5.448397 15 H s 171 -5.243151 6 C dxz
281 4.762073 11 C s 151 -4.737736 6 C s
122 4.443415 5 C s 169 -4.277120 6 C dxx
310 -4.067297 12 N s 174 -3.391308 6 C dzz
Vector 239 Occ=0.000000D+00 E= 2.289278D+00
MO Center= -4.0D-01, 1.6D-01, -3.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.797599 7 H s 314 -3.542240 12 N s
389 -3.537464 15 H s 155 3.448334 6 C s
143 3.376235 5 C dyy 171 -3.166366 6 C dxz
126 -2.973747 5 C s 169 -2.589140 6 C dxx
151 -2.387635 6 C s 194 -2.299487 8 C s
Vector 240 Occ=0.000000D+00 E= 2.313417D+00
MO Center= -4.5D-01, -1.5D-01, -2.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.903260 2 N s 143 -2.415337 5 C dyy
122 -2.235127 5 C s 114 2.215099 4 C dyy
298 -2.202448 11 C dyy 93 2.188652 4 C s
248 2.102276 10 C s 151 2.080722 6 C s
296 2.076543 11 C dxy 389 2.029427 15 H s
Vector 241 Occ=0.000000D+00 E= 2.381335D+00
MO Center= 1.5D-01, -8.2D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -3.740404 12 N s 298 3.672888 11 C dyy
195 -3.337731 8 C px 283 3.253589 11 C py
159 3.179868 6 C s 97 -3.024528 4 C s
99 2.979510 4 C py 266 -2.991272 10 C dxx
281 2.908506 11 C s 93 -2.398250 4 C s
Vector 242 Occ=0.000000D+00 E= 2.426427D+00
MO Center= 2.5D-01, -1.7D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.885527 6 C s 176 6.034758 7 H s
389 -5.385834 15 H s 170 -5.055859 6 C dxy
298 -5.010738 11 C dyy 126 -4.756828 5 C s
171 -4.687478 6 C dxz 209 -4.632189 8 C dxy
39 4.566395 2 N s 143 4.393104 5 C dyy
Vector 243 Occ=0.000000D+00 E= 2.495609D+00
MO Center= -2.6D-01, -1.3D+00, 2.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.026928 12 N s 314 -5.757872 12 N s
368 -5.090236 14 O s 339 -5.001231 13 O s
223 -3.705360 9 O s 68 -3.515416 3 O s
194 2.501861 8 C s 252 2.463153 10 C s
39 2.425693 2 N s 312 -2.304654 12 N py
Vector 244 Occ=0.000000D+00 E= 2.509781D+00
MO Center= -5.5D-01, 1.4D+00, -9.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.377619 2 N s 68 -6.662282 3 O s
10 -4.761868 1 O s 310 -4.371969 12 N s
281 3.881812 11 C s 97 -3.829810 4 C s
101 -3.575166 4 C s 70 3.525752 3 O py
159 3.333164 6 C s 43 -3.225223 2 N s
Vector 245 Occ=0.000000D+00 E= 2.520312D+00
MO Center= -8.1D-03, 8.6D-01, -2.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.404092 7 H s 143 2.869983 5 C dyy
389 -2.820336 15 H s 39 2.761288 2 N s
252 -2.683598 10 C s 170 -2.659227 6 C dxy
126 2.643180 5 C s 209 -2.633133 8 C dxy
113 -2.575063 4 C dxz 171 -2.580763 6 C dxz
Vector 246 Occ=0.000000D+00 E= 2.536661D+00
MO Center= 6.6D-01, -9.7D-01, 4.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -5.370421 14 O s 159 5.215859 6 C s
256 -5.199445 10 C s 223 4.769729 9 O s
155 -4.391106 6 C s 209 4.068177 8 C dxy
257 -3.555457 10 C px 200 -3.284818 8 C py
170 3.075093 6 C dxy 281 -2.974350 11 C s
Vector 247 Occ=0.000000D+00 E= 2.560024D+00
MO Center= 2.2D-01, -1.2D+00, 3.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.183733 13 O s 223 -6.273850 9 O s
10 5.163155 1 O s 281 -4.829725 11 C s
313 -4.757013 12 N pz 195 4.257837 8 C px
155 4.205531 6 C s 97 3.994645 4 C s
368 -3.942609 14 O s 252 3.810210 10 C s
Vector 248 Occ=0.000000D+00 E= 2.571676D+00
MO Center= -7.3D-01, 9.5D-01, -1.1D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.284036 1 O s 159 6.677465 6 C s
68 -6.050236 3 O s 41 5.795589 2 N py
101 -4.620157 4 C s 42 4.268951 2 N pz
339 -3.778593 13 O s 13 3.538721 1 O pz
99 -3.458447 4 C py 72 -3.309333 3 O s
Vector 249 Occ=0.000000D+00 E= 2.598143D+00
MO Center= 6.8D-01, -1.3D+00, 4.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.447161 9 O s 159 -6.572308 6 C s
368 -3.832812 14 O s 256 3.777467 10 C s
194 -3.532206 8 C s 101 3.398745 4 C s
190 -3.356634 8 C s 200 3.092128 8 C py
252 -3.105588 10 C s 253 2.909407 10 C px
Vector 250 Occ=0.000000D+00 E= 2.681850D+00
MO Center= -1.9D-01, -1.6D+00, 4.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.331751 12 N s 97 3.405219 4 C s
281 -3.186740 11 C s 343 -2.898536 13 O s
43 -2.806081 2 N s 372 -2.777906 14 O s
326 2.433025 12 N dxz 256 -2.306822 10 C s
368 2.262600 14 O s 14 2.095295 1 O s
Vector 251 Occ=0.000000D+00 E= 2.689448D+00
MO Center= -7.5D-01, 1.8D+00, -1.2D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.771485 2 N s 314 3.739375 12 N s
57 3.373145 2 N dyz 14 -3.068790 1 O s
72 -2.605988 3 O s 68 2.001632 3 O s
343 -1.982554 13 O s 256 -1.972600 10 C s
259 -1.867380 10 C pz 54 1.836225 2 N dxy
Vector 252 Occ=0.000000D+00 E= 2.747880D+00
MO Center= 5.9D-01, 3.2D-01, 7.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.931902 8 C s 130 -3.880001 5 C s
252 3.216774 10 C s 283 3.138384 11 C py
97 -2.731906 4 C s 39 2.312335 2 N s
310 -2.302764 12 N s 99 1.945183 4 C py
372 1.872290 14 O s 101 1.783868 4 C s
Vector 253 Occ=0.000000D+00 E= 2.825807D+00
MO Center= 6.9D-01, 6.2D-01, 6.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.061057 2 N s 97 -2.559302 4 C s
223 2.246302 9 O s 159 -2.015607 6 C s
310 -1.885105 12 N s 389 -1.787377 15 H s
314 -1.778415 12 N s 283 1.748453 11 C py
101 1.531557 4 C s 196 1.526320 8 C py
Vector 254 Occ=0.000000D+00 E= 2.862888D+00
MO Center= 7.9D-01, 1.3D+00, 9.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.330338 7 H s 223 -3.927100 9 O s
155 3.715469 6 C s 97 -3.503749 4 C s
389 2.975791 15 H s 195 2.922962 8 C px
283 2.860476 11 C py 99 2.339433 4 C py
156 -2.278424 6 C px 196 -2.274751 8 C py
Vector 255 Occ=0.000000D+00 E= 2.912518D+00
MO Center= 6.7D-01, 4.4D-01, 6.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.297135 5 C s 155 -5.793793 6 C s
128 -3.675797 5 C py 156 2.627566 6 C px
389 2.325816 15 H s 97 -2.176174 4 C s
252 -2.085582 10 C s 198 -1.996018 8 C s
158 1.935452 6 C pz 130 1.899085 5 C s
Vector 256 Occ=0.000000D+00 E= 2.933392D+00
MO Center= -9.4D-02, 1.2D-01, -2.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -4.838302 11 C s 155 4.540180 6 C s
126 -2.926494 5 C s 99 -2.308518 4 C py
389 -2.251974 15 H s 176 2.214156 7 H s
143 2.191049 5 C dyy 161 2.052982 6 C py
151 -1.977335 6 C s 122 1.923973 5 C s
Vector 257 Occ=0.000000D+00 E= 2.948675D+00
MO Center= 5.0D-01, 3.1D-01, 4.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.575858 6 C s 314 2.985451 12 N s
126 -2.873688 5 C s 223 -1.817375 9 O s
156 -1.796938 6 C px 176 1.803634 7 H s
159 -1.692808 6 C s 158 -1.671102 6 C pz
101 1.505877 4 C s 151 -1.440015 6 C s
Vector 258 Occ=0.000000D+00 E= 2.976067D+00
MO Center= 5.9D-01, 3.5D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.097510 6 C s 256 4.647275 10 C s
159 -4.443423 6 C s 126 -3.724363 5 C s
200 2.634155 8 C py 252 2.479470 10 C s
194 -2.421267 8 C s 389 -2.428327 15 H s
287 -2.415536 11 C py 161 2.336009 6 C py
Vector 259 Occ=0.000000D+00 E= 3.049477D+00
MO Center= -4.3D-02, 1.6D-01, 1.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.457819 5 C s 314 1.841522 12 N s
155 -1.723093 6 C s 252 -1.675453 10 C s
343 -1.580424 13 O s 122 -1.428258 5 C s
159 -1.341452 6 C s 41 1.331856 2 N py
68 -1.281801 3 O s 339 1.232095 13 O s
Vector 260 Occ=0.000000D+00 E= 3.080856D+00
MO Center= 4.6D-01, 4.8D-01, 4.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.051450 5 C s 155 -4.558004 6 C s
198 3.441418 8 C s 314 3.191928 12 N s
43 2.972575 2 N s 128 -2.575927 5 C py
97 -2.278581 4 C s 10 2.234040 1 O s
122 -2.030583 5 C s 310 -2.035664 12 N s
Vector 261 Occ=0.000000D+00 E= 3.099100D+00
MO Center= 3.7D-01, 5.4D-01, 3.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.410984 10 C s 159 3.389887 6 C s
155 2.602092 6 C s 281 -2.136174 11 C s
39 2.120351 2 N s 101 -1.974762 4 C s
14 -1.769461 1 O s 10 1.753560 1 O s
368 1.597862 14 O s 99 -1.560780 4 C py
Vector 262 Occ=0.000000D+00 E= 3.133020D+00
MO Center= -1.3D-01, 2.2D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.440613 6 C s 101 3.252895 4 C s
43 -2.919481 2 N s 14 2.882495 1 O s
97 -2.765550 4 C s 372 2.316857 14 O s
155 1.901531 6 C s 267 1.884394 10 C dxy
10 -1.870003 1 O s 277 1.697471 11 C s
Vector 263 Occ=0.000000D+00 E= 3.149716D+00
MO Center= 5.6D-01, -1.6D-01, 3.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.114435 9 O s 198 6.276791 8 C s
155 -6.108483 6 C s 126 4.666990 5 C s
372 4.026515 14 O s 130 -3.803748 5 C s
101 2.848816 4 C s 194 2.827013 8 C s
195 -2.793123 8 C px 159 -2.743197 6 C s
Vector 264 Occ=0.000000D+00 E= 3.163095D+00
MO Center= 5.2D-01, -9.1D-01, 6.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.753633 12 N s 343 -6.215633 13 O s
339 5.817867 13 O s 223 4.788357 9 O s
198 4.037753 8 C s 126 3.464191 5 C s
256 -2.865204 10 C s 281 2.783243 11 C s
155 -2.522241 6 C s 101 2.361912 4 C s
Vector 265 Occ=0.000000D+00 E= 3.179811D+00
MO Center= -6.7D-02, 4.5D-01, 1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.824925 6 C s 314 -3.598608 12 N s
126 -3.043058 5 C s 194 -2.650327 8 C s
283 -2.603446 11 C py 368 -2.297431 14 O s
372 2.190614 14 O s 72 2.153014 3 O s
128 1.815742 5 C py 99 -1.774816 4 C py
Vector 266 Occ=0.000000D+00 E= 3.209377D+00
MO Center= -2.1D-01, 1.6D-01, -3.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.234647 2 N s 72 -7.565220 3 O s
101 -6.831509 4 C s 103 -5.398695 4 C py
314 -5.317867 12 N s 68 5.168497 3 O s
368 -5.140329 14 O s 372 4.897045 14 O s
10 4.856434 1 O s 223 4.623331 9 O s
Vector 267 Occ=0.000000D+00 E= 3.232698D+00
MO Center= -4.4D-01, 9.2D-01, -9.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.113094 1 O s 10 -8.703457 1 O s
43 -6.864508 2 N s 72 -5.481823 3 O s
45 5.318518 2 N py 198 -4.789585 8 C s
46 3.985919 2 N pz 314 -3.471595 12 N s
343 3.250131 13 O s 126 2.821785 5 C s
Vector 268 Occ=0.000000D+00 E= 3.237819D+00
MO Center= 2.0D-01, 1.3D+00, -4.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.338472 3 O s 101 6.533560 4 C s
159 -6.488787 6 C s 68 -6.114740 3 O s
103 5.071773 4 C py 45 -4.881699 2 N py
43 -4.113594 2 N s 194 3.992593 8 C s
155 -3.834682 6 C s 131 3.467291 5 C px
Vector 269 Occ=0.000000D+00 E= 3.252786D+00
MO Center= -1.5D-01, -7.7D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.104926 14 O s 343 -8.845919 13 O s
368 -7.269450 14 O s 339 5.870894 13 O s
317 5.802607 12 N pz 14 5.046904 1 O s
315 5.021968 12 N px 10 -4.598996 1 O s
159 3.733130 6 C s 198 3.456378 8 C s
Vector 270 Occ=0.000000D+00 E= 3.260871D+00
MO Center= 2.1D-01, -1.6D-01, 1.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.744930 14 O s 72 6.470794 3 O s
343 -6.339534 13 O s 223 -6.075857 9 O s
14 -5.674211 1 O s 368 -5.634779 14 O s
68 -5.386399 3 O s 10 4.987707 1 O s
339 4.941170 13 O s 317 3.979925 12 N pz
Vector 271 Occ=0.000000D+00 E= 3.262472D+00
MO Center= -8.2D-02, -2.7D-01, 2.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.379574 12 N s 43 9.084700 2 N s
72 -8.378732 3 O s 343 -7.732227 13 O s
159 7.356141 6 C s 101 -6.562566 4 C s
339 6.119297 13 O s 68 5.684479 3 O s
368 4.057404 14 O s 256 -3.631127 10 C s
Vector 272 Occ=0.000000D+00 E= 3.292289D+00
MO Center= 6.3D-01, 6.2D-01, 5.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.083384 9 O s 252 -5.753525 10 C s
198 4.910666 8 C s 72 3.787746 3 O s
97 3.227622 4 C s 68 -2.900454 3 O s
101 2.742227 4 C s 43 -2.727660 2 N s
195 -2.664713 8 C px 130 -2.478152 5 C s
Vector 273 Occ=0.000000D+00 E= 3.302830D+00
MO Center= -4.5D-03, 1.9D-03, 1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.253591 13 O s 72 -6.047892 3 O s
314 -5.275231 12 N s 198 -4.911103 8 C s
68 4.336034 3 O s 256 4.175603 10 C s
259 4.063598 10 C pz 372 -4.026288 14 O s
315 -3.869233 12 N px 317 -3.881083 12 N pz
Vector 274 Occ=0.000000D+00 E= 3.336608D+00
MO Center= 3.0D-01, 4.2D-01, 3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.826212 9 O s 252 -4.058824 10 C s
159 -3.388562 6 C s 126 3.334048 5 C s
195 -2.949331 8 C px 10 -2.742664 1 O s
43 -2.354684 2 N s 372 -2.103018 14 O s
368 2.081026 14 O s 155 -1.877451 6 C s
Vector 275 Occ=0.000000D+00 E= 3.345300D+00
MO Center= 3.8D-01, 6.8D-01, 4.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.391340 10 C s 194 -3.802637 8 C s
198 2.303773 8 C s 372 2.258336 14 O s
126 -2.220868 5 C s 314 -2.151830 12 N s
130 -2.138219 5 C s 368 -1.934037 14 O s
248 -1.773395 10 C s 281 1.782056 11 C s
Vector 276 Occ=0.000000D+00 E= 3.364399D+00
MO Center= 3.4D-01, 2.6D-01, 3.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.258705 4 C s 43 -2.878731 2 N s
159 2.556814 6 C s 14 2.354878 1 O s
126 -2.307883 5 C s 314 2.186189 12 N s
176 1.867544 7 H s 93 -1.830222 4 C s
45 1.585305 2 N py 194 -1.545455 8 C s
Vector 277 Occ=0.000000D+00 E= 3.382315D+00
MO Center= 4.6D-01, 8.7D-01, 4.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.029878 6 C s 194 -6.240849 8 C s
97 4.224599 4 C s 281 -4.139279 11 C s
128 4.091389 5 C py 126 -3.537225 5 C s
198 3.400063 8 C s 256 -3.054565 10 C s
99 -2.825078 4 C py 157 -2.838569 6 C py
Vector 278 Occ=0.000000D+00 E= 3.407283D+00
MO Center= 5.4D-01, 6.1D-01, 6.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.916836 5 C s 159 -6.160497 6 C s
256 4.941586 10 C s 343 4.483915 13 O s
339 -3.402799 13 O s 259 3.060227 10 C pz
314 -2.964346 12 N s 257 2.903764 10 C px
97 -2.826376 4 C s 194 2.769274 8 C s
Vector 279 Occ=0.000000D+00 E= 3.452887D+00
MO Center= 9.8D-01, 3.8D-01, 8.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.936378 6 C s 126 5.664985 5 C s
194 4.575953 8 C s 97 -3.544502 4 C s
252 -3.357229 10 C s 281 2.394950 11 C s
156 2.350538 6 C px 128 -2.300204 5 C py
158 2.140488 6 C pz 310 2.097388 12 N s
Vector 280 Occ=0.000000D+00 E= 3.468450D+00
MO Center= 8.3D-01, -5.8D-02, 6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.067564 6 C s 97 2.732741 4 C s
339 -2.743710 13 O s 101 -2.370669 4 C s
157 -1.915137 6 C py 343 1.861768 13 O s
212 -1.720305 8 C dyz 131 -1.620291 5 C px
252 -1.614548 10 C s 368 1.615523 14 O s
Vector 281 Occ=0.000000D+00 E= 3.487871D+00
MO Center= 2.9D-01, 1.4D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.907979 6 C s 97 2.818333 4 C s
252 -2.328305 10 C s 39 -1.982806 2 N s
68 1.980520 3 O s 126 -1.827419 5 C s
122 1.672760 5 C s 194 -1.640238 8 C s
281 1.554697 11 C s 266 -1.441815 10 C dxx
Vector 282 Occ=0.000000D+00 E= 3.517457D+00
MO Center= 5.0D-01, 8.3D-02, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.908950 11 C s 310 -3.300048 12 N s
159 3.276413 6 C s 101 -3.209639 4 C s
194 -3.108476 8 C s 254 -2.734908 10 C py
339 2.591062 13 O s 209 -2.445687 8 C dxy
223 -2.183692 9 O s 190 1.952366 8 C s
Vector 283 Occ=0.000000D+00 E= 3.524967D+00
MO Center= 6.2D-01, 5.2D-01, 5.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -5.142554 10 C s 159 4.864684 6 C s
101 -3.908272 4 C s 97 2.895952 4 C s
39 -2.844293 2 N s 195 -2.097535 8 C px
170 -1.863264 6 C dxy 314 1.833599 12 N s
194 -1.697676 8 C s 283 -1.697837 11 C py
Vector 284 Occ=0.000000D+00 E= 3.546020D+00
MO Center= 6.9D-02, 1.0D+00, 2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.052539 5 C s 252 -3.649033 10 C s
100 -3.447738 4 C pz 281 3.406607 11 C s
98 -2.990292 4 C px 97 -2.694712 4 C s
389 -2.087734 15 H s 129 -1.990634 5 C pz
282 1.937981 11 C px 283 -1.803293 11 C py
Vector 285 Occ=0.000000D+00 E= 3.559426D+00
MO Center= 7.2D-01, 1.3D-01, 5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.180467 11 C s 97 -4.299164 4 C s
194 3.580398 8 C s 252 -3.281014 10 C s
195 -3.226434 8 C px 253 -3.094385 10 C px
256 -2.786487 10 C s 283 2.442350 11 C py
254 -2.380200 10 C py 198 2.358245 8 C s
Vector 286 Occ=0.000000D+00 E= 3.576015D+00
MO Center= 3.4D-01, 3.0D-01, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.584075 4 C s 126 -6.039618 5 C s
281 -4.512661 11 C s 155 4.406037 6 C s
128 3.544653 5 C py 194 -3.426371 8 C s
159 2.940599 6 C s 156 -2.583247 6 C px
256 -2.401765 10 C s 257 -2.408835 10 C px
Vector 287 Occ=0.000000D+00 E= 3.602973D+00
MO Center= 2.1D-01, 1.1D-01, 1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.061165 11 C s 97 -5.148339 4 C s
194 4.719338 8 C s 252 -3.167457 10 C s
99 3.069488 4 C py 283 2.833241 11 C py
155 -2.612019 6 C s 198 -2.318589 8 C s
159 -2.078800 6 C s 257 1.984416 10 C px
Vector 288 Occ=0.000000D+00 E= 3.633899D+00
MO Center= -4.6D-02, 5.5D-01, -6.1D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.053551 8 C s 252 -3.739886 10 C s
155 -2.901914 6 C s 314 2.722585 12 N s
253 -2.151866 10 C px 343 -1.583941 13 O s
159 1.535832 6 C s 256 -1.483566 10 C s
99 1.423743 4 C py 195 -1.422462 8 C px
Vector 289 Occ=0.000000D+00 E= 3.642675D+00
MO Center= 5.0D-01, 7.9D-01, 6.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.911795 6 C s 161 -2.716391 6 C py
198 -2.448966 8 C s 281 2.331229 11 C s
159 2.284257 6 C s 130 2.102861 5 C s
128 2.039795 5 C py 126 -2.008915 5 C s
158 -1.806237 6 C pz 200 -1.797926 8 C py
Vector 290 Occ=0.000000D+00 E= 3.663310D+00
MO Center= 2.0D-01, 2.1D-02, 2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.839132 4 C s 281 -4.692168 11 C s
198 -3.153133 8 C s 99 -2.863513 4 C py
159 -2.279509 6 C s 130 2.250578 5 C s
196 2.246030 8 C py 157 2.022865 6 C py
194 2.023755 8 C s 283 -1.880185 11 C py
Vector 291 Occ=0.000000D+00 E= 3.678342D+00
MO Center= 1.1D-01, 2.6D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.414053 10 C s 194 -5.898974 8 C s
281 -5.711798 11 C s 97 4.576063 4 C s
126 -3.343281 5 C s 155 3.210796 6 C s
254 2.404306 10 C py 172 -2.317365 6 C dyy
122 2.218847 5 C s 389 -2.137764 15 H s
Vector 292 Occ=0.000000D+00 E= 3.695358D+00
MO Center= 2.6D-01, 4.5D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.985985 11 C s 176 -2.707577 7 H s
254 -2.716437 10 C py 253 2.240018 10 C px
314 -2.241382 12 N s 151 2.225665 6 C s
310 -2.183811 12 N s 122 -2.159888 5 C s
389 2.064679 15 H s 169 1.936539 6 C dxx
Vector 293 Occ=0.000000D+00 E= 3.730829D+00
MO Center= 4.2D-01, 3.1D-01, 3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.967416 4 C s 281 -4.640744 11 C s
252 4.159601 10 C s 159 -3.490588 6 C s
283 -3.479124 11 C py 126 -3.343243 5 C s
256 2.869314 10 C s 155 2.823087 6 C s
267 2.653645 10 C dxy 99 -2.579193 4 C py
Vector 294 Occ=0.000000D+00 E= 3.793977D+00
MO Center= -1.2D-01, 4.7D-01, 9.9D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.976385 15 H s 256 3.896142 10 C s
159 -3.566215 6 C s 143 -3.336543 5 C dyy
161 3.200308 6 C py 200 3.165918 8 C py
257 3.157097 10 C px 283 -2.517368 11 C py
115 -2.479986 4 C dyz 194 -2.245422 8 C s
Vector 295 Occ=0.000000D+00 E= 3.807891D+00
MO Center= 4.6D-01, 3.9D-02, 4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.612378 4 C s 194 -4.371076 8 C s
283 -4.007917 11 C py 99 -3.344484 4 C py
155 3.229636 6 C s 267 2.822603 10 C dxy
156 -2.461727 6 C px 253 2.396573 10 C px
211 2.289548 8 C dyy 281 -2.222706 11 C s
Vector 296 Occ=0.000000D+00 E= 3.819790D+00
MO Center= -8.0D-02, 5.2D-01, 1.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.515173 11 C s 155 3.074429 6 C s
176 3.027397 7 H s 198 2.931431 8 C s
151 -2.879844 6 C s 252 -2.734015 10 C s
126 -2.601021 5 C s 99 2.309598 4 C py
97 -2.249276 4 C s 130 -2.247364 5 C s
Vector 297 Occ=0.000000D+00 E= 3.860064D+00
MO Center= 2.3D-01, 6.7D-01, 2.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.217644 6 C s 114 -2.605522 4 C dyy
283 2.603744 11 C py 159 -2.504578 6 C s
101 2.388457 4 C s 209 2.091996 8 C dxy
95 2.067075 4 C py 277 2.072560 11 C s
298 2.069629 11 C dyy 72 1.923662 3 O s
Vector 298 Occ=0.000000D+00 E= 3.913670D+00
MO Center= -8.0D-02, 5.4D-01, -6.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.474759 10 C s 281 -8.143977 11 C s
97 6.813113 4 C s 194 -6.544687 8 C s
126 -5.843000 5 C s 155 5.794119 6 C s
159 4.123746 6 C s 254 3.427772 10 C py
101 -3.178305 4 C s 128 2.758481 5 C py
Vector 299 Occ=0.000000D+00 E= 3.923435D+00
MO Center= 3.0D-01, -3.7D-01, 5.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.563641 10 C s 281 -4.570397 11 C s
126 -4.242013 5 C s 194 -3.742057 8 C s
97 3.667928 4 C s 254 2.515091 10 C py
314 2.196927 12 N s 198 2.003286 8 C s
389 -1.967600 15 H s 143 1.912668 5 C dyy
Vector 300 Occ=0.000000D+00 E= 3.952817D+00
MO Center= 1.0D+00, 1.5D+00, 1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.281270 8 C s 130 -2.702804 5 C s
101 2.210428 4 C s 126 2.099937 5 C s
159 -1.771831 6 C s 100 -1.605095 4 C pz
43 -1.543928 2 N s 257 -1.154800 10 C px
283 -1.146600 11 C py 98 -1.118801 4 C px
Vector 301 Occ=0.000000D+00 E= 3.965927D+00
MO Center= 7.4D-01, 5.0D-01, 7.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 -4.748731 6 C dxy 176 4.738300 7 H s
155 4.714664 6 C s 281 -4.057235 11 C s
171 -3.629255 6 C dxz 254 2.637580 10 C py
126 -2.544808 5 C s 161 -2.387598 6 C py
209 -2.385308 8 C dxy 173 -2.248849 6 C dyz
Vector 302 Occ=0.000000D+00 E= 3.982580D+00
MO Center= 2.3D-01, 7.2D-01, 3.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.842747 5 C s 97 -6.908635 4 C s
155 -6.016403 6 C s 281 5.784122 11 C s
122 -5.129357 5 C s 143 -4.694973 5 C dyy
389 4.582136 15 H s 151 3.556839 6 C s
176 -3.525671 7 H s 252 -3.208738 10 C s
Vector 303 Occ=0.000000D+00 E= 4.005589D+00
MO Center= 9.0D-01, 1.8D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.581223 6 C s 155 3.418817 6 C s
126 -2.863688 5 C s 194 -2.704270 8 C s
281 -2.203579 11 C s 101 -2.087168 4 C s
252 1.962359 10 C s 97 1.769550 4 C s
170 1.719241 6 C dxy 209 1.681097 8 C dxy
Vector 304 Occ=0.000000D+00 E= 4.077278D+00
MO Center= 4.7D-01, 1.7D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.122797 4 C s 298 -4.005017 11 C dyy
97 -3.831970 4 C s 277 -3.470496 11 C s
151 3.111251 6 C s 281 3.099492 11 C s
114 2.814897 4 C dyy 172 2.634698 6 C dyy
198 2.615166 8 C s 176 -2.547246 7 H s
Vector 305 Occ=0.000000D+00 E= 4.128762D+00
MO Center= 8.5D-01, 4.3D-01, 7.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.965505 15 H s 252 -2.670294 10 C s
143 -2.594147 5 C dyy 209 2.447565 8 C dxy
171 2.375897 6 C dxz 170 2.236332 6 C dxy
159 2.212623 6 C s 176 -2.218281 7 H s
97 1.988069 4 C s 223 -1.864275 9 O s
Vector 306 Occ=0.000000D+00 E= 4.154126D+00
MO Center= 6.6D-01, 1.1D+00, 7.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.517610 4 C s 126 -3.468643 5 C s
256 3.235486 10 C s 252 -2.761514 10 C s
194 2.419181 8 C s 200 2.321414 8 C py
257 2.303935 10 C px 161 2.250218 6 C py
281 -2.016504 11 C s 93 -1.871532 4 C s
Vector 307 Occ=0.000000D+00 E= 4.216753D+00
MO Center= 9.9D-01, 1.6D+00, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.734293 6 C s 159 -5.819175 6 C s
127 -4.584188 5 C px 126 -4.544333 5 C s
157 4.530097 6 C py 198 -4.045885 8 C s
156 -3.697748 6 C px 99 -3.584940 4 C py
101 3.582100 4 C s 129 -3.281168 5 C pz
Vector 308 Occ=0.000000D+00 E= 4.253259D+00
MO Center= 1.0D+00, 5.7D-01, 9.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.277178 7 H s 159 3.855417 6 C s
171 -3.336124 6 C dxz 252 2.899132 10 C s
101 -2.862656 4 C s 155 -2.712259 6 C s
389 -2.685217 15 H s 194 2.435437 8 C s
281 -2.410553 11 C s 143 2.325918 5 C dyy
Vector 309 Occ=0.000000D+00 E= 4.308936D+00
MO Center= 1.3D-01, 5.6D-01, 2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 4.061887 11 C dyy 115 -3.392079 4 C dyz
209 3.017106 8 C dxy 170 2.864837 6 C dxy
281 2.868688 11 C s 151 -2.694090 6 C s
172 -2.641967 6 C dyy 277 2.615396 11 C s
198 2.592810 8 C s 266 -2.576339 10 C dxx
Vector 310 Occ=0.000000D+00 E= 4.400599D+00
MO Center= -5.5D-01, -9.8D-01, -8.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.230720 11 C py 99 2.798482 4 C py
198 -2.503298 8 C s 97 -2.117818 4 C s
253 -1.822034 10 C px 281 1.658988 11 C s
101 -1.606756 4 C s 343 1.557810 13 O s
130 1.536708 5 C s 317 -1.480392 12 N pz
Vector 311 Occ=0.000000D+00 E= 4.436927D+00
MO Center= -7.8D-01, 6.9D-01, -8.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.745092 6 C s 101 -6.683408 4 C s
103 -3.414028 4 C py 131 -3.183831 5 C px
72 -2.709520 3 O s 104 -2.634152 4 C pz
45 2.491211 2 N py 133 -2.204709 5 C pz
130 -2.055869 5 C s 160 -1.986364 6 C px
Vector 312 Occ=0.000000D+00 E= 4.523856D+00
MO Center= -2.7D-02, 5.0D-01, 9.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.634512 11 C s 126 3.427348 5 C s
97 2.470492 4 C s 277 1.585746 11 C s
93 -1.270866 4 C s 223 1.219355 9 O s
132 1.154719 5 C py 249 1.152421 10 C px
176 -1.105773 7 H s 122 -1.024288 5 C s
Vector 313 Occ=0.000000D+00 E= 4.609120D+00
MO Center= -2.0D-01, -9.4D-01, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.891853 4 C s 198 2.676448 8 C s
389 -2.596207 15 H s 143 2.216992 5 C dyy
159 -1.978496 6 C s 97 1.954869 4 C s
176 1.956130 7 H s 103 1.817106 4 C py
252 -1.765682 10 C s 133 1.620330 5 C pz
Vector 314 Occ=0.000000D+00 E= 4.691321D+00
MO Center= -6.4D-01, 1.5D+00, -8.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.277276 2 N s 126 -2.017979 5 C s
252 1.872594 10 C s 101 1.815122 4 C s
122 1.662506 5 C s 114 -1.626029 4 C dyy
248 -1.616075 10 C s 93 -1.543653 4 C s
159 -1.400381 6 C s 298 1.378330 11 C dyy
Vector 315 Occ=0.000000D+00 E= 4.749256D+00
MO Center= 1.2D-01, -2.8D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.595089 15 H s 176 -3.134425 7 H s
143 -2.909997 5 C dyy 97 -2.551462 4 C s
171 2.306000 6 C dxz 310 -2.082566 12 N s
93 2.003453 4 C s 159 -1.714117 6 C s
144 -1.681589 5 C dyz 101 1.662537 4 C s
Vector 316 Occ=0.000000D+00 E= 4.804795D+00
MO Center= -4.8D-01, 1.3D+00, -5.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.171252 6 C s 126 2.137278 5 C s
256 -1.571789 10 C s 298 -1.219490 11 C dyy
257 -1.089512 10 C px 283 -1.057501 11 C py
48 1.044415 2 N dxy 54 -0.994721 2 N dxy
99 -0.986865 4 C py 132 0.973654 5 C py
Vector 317 Occ=0.000000D+00 E= 4.828749D+00
MO Center= 8.6D-01, 5.4D-01, 9.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.256631 6 C s 194 1.648306 8 C s
389 1.443636 15 H s 177 -1.331011 7 H s
160 1.282843 6 C px 130 1.254148 5 C s
176 -1.206369 7 H s 126 1.199784 5 C s
200 -1.174358 8 C py 201 -1.165252 8 C pz
Vector 318 Occ=0.000000D+00 E= 4.853572D+00
MO Center= -2.4D-01, -6.0D-01, 3.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.642356 10 C s 256 2.378693 10 C s
281 -2.166836 11 C s 200 1.699665 8 C py
257 1.625097 10 C px 159 -1.561265 6 C s
310 -1.379332 12 N s 283 1.359434 11 C py
161 1.224421 6 C py 259 1.111681 10 C pz
Vector 319 Occ=0.000000D+00 E= 4.863937D+00
MO Center= -7.5D-01, 1.2D+00, -9.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.858344 10 C s 281 -2.369214 11 C s
126 -2.059435 5 C s 155 1.518423 6 C s
310 -1.487614 12 N s 39 1.215766 2 N s
97 1.203673 4 C s 389 -1.119947 15 H s
128 1.055845 5 C py 122 1.018907 5 C s
Vector 320 Occ=0.000000D+00 E= 4.898020D+00
MO Center= -4.2D-01, -1.6D+00, 1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.047071 11 C s 97 -3.276570 4 C s
252 -2.992423 10 C s 155 -2.535314 6 C s
126 1.730398 5 C s 254 -1.545386 10 C py
223 1.416361 9 O s 198 1.272650 8 C s
196 1.218187 8 C py 253 1.197134 10 C px
Vector 321 Occ=0.000000D+00 E= 4.995217D+00
MO Center= -4.8D-01, 5.6D-01, -4.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.288850 3 O s 310 2.217553 12 N s
45 -1.697589 2 N py 14 -1.622748 1 O s
281 -1.366021 11 C s 298 1.348983 11 C dyy
95 1.341642 4 C py 97 1.123280 4 C s
277 1.115417 11 C s 268 -1.085509 10 C dxz
Vector 322 Occ=0.000000D+00 E= 5.001127D+00
MO Center= -1.8D-01, -1.7D+00, 4.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.013404 13 O s 372 -2.149145 14 O s
317 -1.968001 12 N pz 315 -1.892564 12 N px
310 -1.484368 12 N s 314 -1.444975 12 N s
256 1.413590 10 C s 259 1.349527 10 C pz
97 1.222053 4 C s 328 -1.178355 12 N dyz
Vector 323 Occ=0.000000D+00 E= 5.022022D+00
MO Center= -5.4D-01, 1.4D+00, -9.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.389047 8 C s 343 -1.549526 13 O s
14 -1.522579 1 O s 130 -1.524035 5 C s
97 -1.386247 4 C s 317 1.154690 12 N pz
372 1.093104 14 O s 159 1.039289 6 C s
257 -0.980347 10 C px 161 0.967496 6 C py
Vector 324 Occ=0.000000D+00 E= 5.043096D+00
MO Center= -1.1D+00, 2.1D+00, -1.7D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 1.623235 10 C s 155 1.135923 6 C s
281 -1.115612 11 C s 161 -1.080681 6 C py
7 -1.010210 1 O px 126 -0.976237 5 C s
131 0.978447 5 C px 65 -0.920710 3 O px
104 0.912586 4 C pz 101 0.905422 4 C s
Vector 325 Occ=0.000000D+00 E= 5.045299D+00
MO Center= -4.5D-01, -9.0D-01, -7.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -5.068568 10 C s 198 4.820222 8 C s
257 -4.001727 10 C px 259 -3.522718 10 C pz
372 2.884977 14 O s 159 2.832066 6 C s
315 2.818335 12 N px 72 2.692198 3 O s
45 -2.579708 2 N py 14 -2.479484 1 O s
Vector 326 Occ=0.000000D+00 E= 5.056324D+00
MO Center= -6.3D-01, -5.6D-01, -3.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.343992 6 C s 198 -2.119036 8 C s
200 -2.000196 8 C py 281 -1.682512 11 C s
314 1.680204 12 N s 130 1.445553 5 C s
258 1.251726 10 C py 14 1.232849 1 O s
160 1.205336 6 C px 43 -1.179121 2 N s
Vector 327 Occ=0.000000D+00 E= 5.058219D+00
MO Center= -6.7D-01, -1.9D+00, -3.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.546400 6 C s 256 -2.253917 10 C s
257 -2.011346 10 C px 97 1.646197 4 C s
14 1.544331 1 O s 281 -1.448293 11 C s
200 -1.396481 8 C py 283 -1.382157 11 C py
287 1.387028 11 C py 45 1.333212 2 N py
Vector 328 Occ=0.000000D+00 E= 5.073870D+00
MO Center= -1.6D-01, -6.5D-01, 1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.234963 8 C s 314 -2.213417 12 N s
130 -2.180245 5 C s 43 -2.017278 2 N s
281 -1.907147 11 C s 159 -1.713005 6 C s
101 1.660662 4 C s 97 1.624309 4 C s
194 -1.371722 8 C s 343 1.286346 13 O s
Vector 329 Occ=0.000000D+00 E= 5.088634D+00
MO Center= -4.4D-01, 1.1D+00, -7.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.341332 8 C s 130 -3.295081 5 C s
101 3.276033 4 C s 256 -3.175215 10 C s
257 -2.315534 10 C px 259 -2.119556 10 C pz
43 2.020742 2 N s 57 1.938126 2 N dyz
115 -1.811372 4 C dyz 102 1.727349 4 C px
Vector 330 Occ=0.000000D+00 E= 5.116261D+00
MO Center= 1.3D+00, -8.6D-01, 7.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.604917 6 C s 201 -1.928402 8 C pz
257 -1.734776 10 C px 200 -1.512496 8 C py
256 -1.519589 10 C s 314 -1.442877 12 N s
161 -1.425545 6 C py 198 -1.188459 8 C s
122 -1.165038 5 C s 222 1.167743 9 O pz
Vector 331 Occ=0.000000D+00 E= 5.150702D+00
MO Center= 8.4D-01, 1.3D+00, 9.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.510196 5 C dyy 151 -2.115338 6 C s
169 -1.954685 6 C dxx 171 -1.897891 6 C dxz
122 1.779115 5 C s 314 -1.754332 12 N s
256 1.641643 10 C s 152 1.603308 6 C px
259 1.542749 10 C pz 123 1.461587 5 C px
Vector 332 Occ=0.000000D+00 E= 5.197753D+00
MO Center= -2.8D-01, -1.4D+00, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.230142 12 N s 314 -5.776578 12 N s
281 -3.882199 11 C s 155 3.469827 6 C s
126 -3.233794 5 C s 39 3.027639 2 N s
43 -2.774744 2 N s 194 -2.771385 8 C s
343 2.448429 13 O s 248 -2.294504 10 C s
Vector 333 Occ=0.000000D+00 E= 5.237153D+00
MO Center= -4.9D-01, 1.3D+00, -7.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.393369 2 N s 43 -3.390299 2 N s
281 -3.386820 11 C s 93 -3.271449 4 C s
126 -3.210972 5 C s 114 -2.705776 4 C dyy
252 2.482391 10 C s 100 2.301646 4 C pz
159 2.311584 6 C s 279 2.178038 11 C py
Vector 334 Occ=0.000000D+00 E= 5.356878D+00
MO Center= 5.1D-01, -1.6D+00, 5.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 3.623762 10 C s 200 3.136500 8 C py
159 -2.830019 6 C s 161 2.770266 6 C py
257 2.767325 10 C px 155 2.500801 6 C s
201 1.868156 8 C pz 196 -1.728011 8 C py
126 -1.714562 5 C s 157 -1.687845 6 C py
Vector 335 Occ=0.000000D+00 E= 5.430507D+00
MO Center= -2.5D-01, -1.7D+00, 3.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 2.386797 12 N dxz 198 1.816762 8 C s
312 -1.590716 12 N py 155 -1.515923 6 C s
57 -1.384892 2 N dyz 327 -1.351557 12 N dyy
101 1.286758 4 C s 268 -1.237101 10 C dxz
254 -1.146042 10 C py 194 1.114262 8 C s
Vector 336 Occ=0.000000D+00 E= 5.464845D+00
MO Center= -1.0D-01, 2.4D-01, -3.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.518670 2 N dyz 155 -2.230044 6 C s
126 2.149420 5 C s 267 1.995359 10 C dxy
196 1.974159 8 C py 277 1.630918 11 C s
328 1.624456 12 N dyz 100 -1.534420 4 C pz
270 1.498630 10 C dyz 253 1.429958 10 C px
Vector 337 Occ=0.000000D+00 E= 5.471193D+00
MO Center= -2.2D-01, 2.7D-01, -3.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.727718 11 C py 57 2.212436 2 N dyz
253 -2.211878 10 C px 97 -2.192663 4 C s
99 1.818942 4 C py 114 -1.819214 4 C dyy
281 1.816400 11 C s 161 1.770284 6 C py
267 -1.720148 10 C dxy 279 1.602211 11 C py
Vector 338 Occ=0.000000D+00 E= 5.477461D+00
MO Center= -8.5D-01, 1.3D+00, -1.3D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.656756 4 C dyz 56 -1.868893 2 N dyy
281 -1.851957 11 C s 58 1.778378 2 N dzz
99 -1.357514 4 C py 113 1.279408 4 C dxz
42 1.259511 2 N pz 97 1.193637 4 C s
122 -1.169006 5 C s 8 -1.153190 1 O py
Vector 339 Occ=0.000000D+00 E= 6.340341D+00
MO Center= -5.8D-01, -1.7D+00, 8.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 2.305391 10 C s 310 2.236467 12 N s
198 -2.047417 8 C s 314 -1.886277 12 N s
306 -1.822358 12 N s 326 -1.484321 12 N dxz
329 -1.392087 12 N dzz 324 -1.356850 12 N dxx
257 1.328268 10 C px 259 1.189820 10 C pz
Vector 340 Occ=0.000000D+00 E= 6.348365D+00
MO Center= 8.8D-01, -2.2D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 2.300864 8 C s 176 2.105472 7 H s
209 -2.030307 8 C dxy 171 -1.840944 6 C dxz
208 1.780966 8 C dxx 39 -1.594984 2 N s
191 1.531965 8 C px 220 1.521135 9 O px
169 -1.434345 6 C dxx 122 1.412114 5 C s
Vector 341 Occ=0.000000D+00 E= 6.381331D+00
MO Center= 3.4D-01, 7.6D-01, -3.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.357593 8 C dxy 171 1.611879 6 C dxz
191 -1.608651 8 C px 176 -1.567852 7 H s
115 -1.484225 4 C dyz 66 1.410973 3 O py
56 1.394995 2 N dyy 298 1.379200 11 C dyy
314 1.362703 12 N s 39 -1.310571 2 N s
Vector 342 Occ=0.000000D+00 E= 6.437803D+00
MO Center= -1.1D+00, 2.2D+00, -1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.962243 2 N py 99 -1.633077 4 C py
14 1.623122 1 O s 41 1.515639 2 N py
38 1.498616 2 N pz 9 1.352747 1 O pz
72 -1.350607 3 O s 68 -1.296813 3 O s
10 1.289330 1 O s 66 1.277541 3 O py
Vector 343 Occ=0.000000D+00 E= 6.440235D+00
MO Center= -3.9D-01, -2.7D+00, 6.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 2.041091 12 N pz 343 -1.770409 13 O s
307 1.667485 12 N px 313 1.488808 12 N pz
328 -1.474018 12 N dyz 372 1.441711 14 O s
338 1.392457 13 O pz 368 1.314533 14 O s
325 -1.285604 12 N dxy 339 -1.241502 13 O s
Vector 344 Occ=0.000000D+00 E= 6.727288D+00
MO Center= -1.1D+00, 2.3D+00, -1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.427876 11 C s 19 -1.270015 1 O dxy
78 -0.834273 3 O dxz 159 0.785176 6 C s
126 -0.718880 5 C s 252 -0.668690 10 C s
99 0.658207 4 C py 25 0.616493 1 O dxy
101 -0.562292 4 C s 22 0.548938 1 O dyz
Vector 345 Occ=0.000000D+00 E= 6.740805D+00
MO Center= -3.7D-01, -2.8D+00, 7.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.149459 4 C s 155 1.095241 6 C s
283 -1.070946 11 C py 194 -1.043564 8 C s
256 0.822842 10 C s 351 -0.787948 13 O dyz
347 0.699764 13 O dxx 198 -0.694059 8 C s
252 -0.684323 10 C s 377 -0.686632 14 O dxy
Vector 346 Occ=0.000000D+00 E= 6.755503D+00
MO Center= -9.9D-01, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.972596 3 O dxz 19 0.907989 1 O dxy
39 -0.747717 2 N s 198 0.690573 8 C s
281 0.647615 11 C s 20 -0.621546 1 O dxz
99 0.620272 4 C py 130 -0.621042 5 C s
81 0.503910 3 O dzz 84 0.505124 3 O dxz
Vector 347 Occ=0.000000D+00 E= 6.778899D+00
MO Center= -4.3D-01, -2.6D+00, 4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.928600 4 C s 281 -1.471447 11 C s
283 -1.314762 11 C py 103 1.062743 4 C py
101 0.986375 4 C s 99 -0.874711 4 C py
253 0.820628 10 C px 377 -0.790952 14 O dxy
198 0.662240 8 C s 200 -0.634920 8 C py
Vector 348 Occ=0.000000D+00 E= 6.799519D+00
MO Center= 2.0D+00, -1.3D+00, 9.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.072148 9 O dyz 232 -0.862293 9 O dxy
343 -0.736907 13 O s 236 0.684089 9 O dzz
281 0.648679 11 C s 283 0.649011 11 C py
252 -0.624131 10 C s 99 0.591378 4 C py
241 -0.587637 9 O dyz 97 -0.565595 4 C s
Vector 349 Occ=0.000000D+00 E= 6.819824D+00
MO Center= -9.1D-01, 1.9D+00, -1.4D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.667633 2 N s 101 -1.166409 4 C s
159 1.096727 6 C s 78 -0.954229 3 O dxz
281 -0.944645 11 C s 99 -0.929036 4 C py
314 -0.785758 12 N s 103 -0.778471 4 C py
72 -0.699872 3 O s 132 0.660702 5 C py
Vector 350 Occ=0.000000D+00 E= 6.829060D+00
MO Center= -6.2D-01, -1.7D+00, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.026210 12 N s 194 -1.237145 8 C s
159 1.211129 6 C s 256 -1.176877 10 C s
380 1.011032 14 O dyz 281 -0.886383 11 C s
348 -0.857129 13 O dxy 101 -0.850831 4 C s
254 0.822258 10 C py 343 -0.798467 13 O s
Vector 351 Occ=0.000000D+00 E= 6.836509D+00
MO Center= -7.7D-01, -1.4D+00, -1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.225426 12 N pz 343 -0.996718 13 O s
99 -0.974463 4 C py 368 0.976716 14 O s
311 0.943716 12 N px 380 -0.935990 14 O dyz
41 0.928716 2 N py 339 -0.923804 13 O s
126 0.891379 5 C s 281 -0.869105 11 C s
Vector 352 Occ=0.000000D+00 E= 6.839868D+00
MO Center= -7.2D-01, 3.0D-01, -8.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.344294 2 N py 256 1.163557 10 C s
68 -1.132184 3 O s 252 1.038572 10 C s
10 0.979157 1 O s 314 -0.889614 12 N s
348 0.890555 13 O dxy 259 0.817398 10 C pz
368 -0.782108 14 O s 42 0.777123 2 N pz
Vector 353 Occ=0.000000D+00 E= 6.861792D+00
MO Center= 2.2D+00, -1.2D+00, 1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.509457 8 C dxy 314 -1.326835 12 N s
212 1.077343 8 C dyz 235 1.072377 9 O dyz
233 1.064336 9 O dxz 170 1.008800 6 C dxy
266 -1.011308 10 C dxx 298 0.973077 11 C dyy
248 -0.951628 10 C s 126 0.913164 5 C s
Vector 354 Occ=0.000000D+00 E= 6.933488D+00
MO Center= -1.0D+00, 2.5D+00, -1.7D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.479216 11 C s 77 1.317189 3 O dxy
99 1.068228 4 C py 126 -1.020539 5 C s
83 -0.952668 3 O dxy 283 0.853680 11 C py
20 0.795862 1 O dxz 54 -0.628020 2 N dxy
80 -0.607173 3 O dyz 26 -0.600005 1 O dxz
Vector 355 Occ=0.000000D+00 E= 6.947950D+00
MO Center= -3.5D-01, -2.8D+00, 7.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.370688 11 C py 97 1.332174 4 C s
253 0.867721 10 C px 194 -0.837823 8 C s
348 0.830690 13 O dxy 252 -0.778393 10 C s
352 0.710717 13 O dzz 99 -0.656120 4 C py
380 0.648326 14 O dyz 155 0.634355 6 C s
Vector 356 Occ=0.000000D+00 E= 6.969017D+00
MO Center= -9.9D-01, 1.6D+00, -1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.645813 4 C s 126 -1.477103 5 C s
281 -1.416771 11 C s 77 1.018760 3 O dxy
252 0.827390 10 C s 155 0.711917 6 C s
83 -0.700631 3 O dxy 159 0.698976 6 C s
19 -0.663905 1 O dxy 20 -0.644933 1 O dxz
Vector 357 Occ=0.000000D+00 E= 6.988121D+00
MO Center= -7.2D-01, -2.1D+00, 1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.194113 11 C s 252 -2.715578 10 C s
155 -1.589866 6 C s 254 -1.494809 10 C py
126 1.480541 5 C s 97 -1.252866 4 C s
253 1.174720 10 C px 196 1.126891 8 C py
282 0.845130 11 C px 283 -0.818477 11 C py
Vector 358 Occ=0.000000D+00 E= 7.032330D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -1.092690 9 O dyz 233 1.051533 9 O dxz
241 0.810442 9 O dyz 239 -0.771367 9 O dxz
231 -0.740859 9 O dxx 254 -0.708089 10 C py
253 -0.697047 10 C px 281 0.667390 11 C s
159 0.660182 6 C s 212 0.563352 8 C dyz
Vector 359 Occ=0.000000D+00 E= 7.040377D+00
MO Center= -1.0D+00, 2.4D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.234470 3 O dyz 155 -1.057706 6 C s
41 -1.018575 2 N py 22 -0.857673 1 O dyz
86 -0.859475 3 O dyz 10 -0.794422 1 O s
99 0.779869 4 C py 68 0.766385 3 O s
42 -0.728485 2 N pz 97 -0.656196 4 C s
Vector 360 Occ=0.000000D+00 E= 7.046739D+00
MO Center= -4.9D-01, -2.8D+00, 5.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.320288 11 C s 97 -1.088386 4 C s
349 -0.950954 13 O dxz 252 -0.934176 10 C s
313 0.876020 12 N pz 378 0.786643 14 O dxz
339 -0.746019 13 O s 368 0.729400 14 O s
377 -0.696008 14 O dxy 194 0.690149 8 C s
Vector 361 Occ=0.000000D+00 E= 7.178057D+00
MO Center= -5.8D-01, -2.2D+00, 3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.590159 12 N s 281 1.547784 11 C s
314 -1.496405 12 N s 312 -1.384073 12 N py
256 1.250259 10 C s 254 -1.068976 10 C py
97 -1.013338 4 C s 99 0.992145 4 C py
377 -0.993678 14 O dxy 383 0.964561 14 O dxy
Vector 362 Occ=0.000000D+00 E= 7.182005D+00
MO Center= -1.0D+00, 1.8D+00, -1.5D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.328360 2 N s 97 -2.289278 4 C s
283 1.815358 11 C py 43 1.647248 2 N s
252 1.531560 10 C s 100 1.520682 4 C pz
42 1.308336 2 N pz 41 -1.196086 2 N py
80 -1.070947 3 O dyz 57 1.015814 2 N dyz
Vector 363 Occ=0.000000D+00 E= 7.275700D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.376153 6 C s 155 -2.020993 6 C s
211 -1.743916 8 C dyy 223 1.586824 9 O s
209 1.347121 8 C dxy 151 1.272972 6 C s
256 -1.269180 10 C s 200 -1.191308 8 C py
210 1.157403 8 C dxz 101 -1.147122 4 C s
Vector 364 Occ=0.000000D+00 E= 7.285760D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.976497 9 O s 252 -4.080022 10 C s
155 -3.003388 6 C s 195 -2.972163 8 C px
208 -2.648579 8 C dxx 194 2.368461 8 C s
224 -2.218139 9 O px 126 2.206213 5 C s
196 2.097377 8 C py 225 1.977577 9 O py
Vector 365 Occ=0.000000D+00 E= 7.382407D+00
MO Center= -9.4D-01, 2.2D+00, -1.5D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.523248 3 O s 10 2.834590 1 O s
43 2.462639 2 N s 198 2.307737 8 C s
256 -2.177277 10 C s 70 -1.731422 3 O py
39 -1.622165 2 N s 281 -1.565827 11 C s
101 1.451045 4 C s 35 -1.395129 2 N s
Vector 366 Occ=0.000000D+00 E= 7.385250D+00
MO Center= -5.3D-01, -2.5D+00, 4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.214321 14 O s 339 3.039216 13 O s
314 2.787511 12 N s 155 2.252618 6 C s
126 -1.945986 5 C s 312 1.873541 12 N py
198 -1.559318 8 C s 194 -1.543981 8 C s
310 -1.433276 12 N s 223 -1.356897 9 O s
Vector 367 Occ=0.000000D+00 E= 7.430779D+00
MO Center= -5.8D-01, -2.1D+00, 3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.924821 13 O s 368 -3.881026 14 O s
313 -2.664177 12 N pz 311 -2.410561 12 N px
68 1.677074 3 O s 10 -1.255885 1 O s
252 1.227607 10 C s 41 -1.197577 2 N py
342 -1.184385 13 O pz 369 -1.154169 14 O px
Vector 368 Occ=0.000000D+00 E= 7.450615D+00
MO Center= -1.0D+00, 1.6D+00, -1.6D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.072296 1 O s 68 -4.062316 3 O s
41 3.442952 2 N py 99 -3.448733 4 C py
281 -3.049294 11 C s 42 2.583654 2 N pz
97 2.570276 4 C s 283 -2.421871 11 C py
13 1.766801 1 O pz 155 1.725908 6 C s
Vector 369 Occ=0.000000D+00 E= 8.567180D+00
MO Center= -3.9D-01, 1.3D-01, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.399193 11 C s 281 3.448773 11 C s
93 3.341958 4 C s 97 3.357486 4 C s
248 2.848798 10 C s 43 -2.434470 2 N s
252 2.418107 10 C s 289 -2.305080 11 C dxx
294 -2.307800 11 C dzz 292 -2.230871 11 C dyy
Vector 370 Occ=0.000000D+00 E= 8.647695D+00
MO Center= 7.5D-01, 1.2D+00, 9.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.840570 5 C s 151 4.439996 6 C s
155 4.060337 6 C s 126 3.510834 5 C s
159 -2.457811 6 C s 101 2.438307 4 C s
137 -2.147735 5 C dyy 139 -2.141702 5 C dzz
168 -2.147144 6 C dzz 134 -2.130421 5 C dxx
Vector 371 Occ=0.000000D+00 E= 8.798683D+00
MO Center= -3.9D-02, 1.5D-01, 2.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.716279 4 C s 252 -5.713271 10 C s
248 -4.267038 10 C s 93 4.117394 4 C s
314 3.155182 12 N s 43 -2.408936 2 N s
260 2.185383 10 C dxx 265 2.187004 10 C dzz
263 2.175210 10 C dyy 105 -2.140307 4 C dxx
Vector 372 Occ=0.000000D+00 E= 8.850355D+00
MO Center= 1.4D+00, -3.2D-01, 8.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.599485 8 C s 190 5.727312 8 C s
198 -3.186130 8 C s 202 -2.950772 8 C dxx
205 -2.930374 8 C dyy 207 -2.919472 8 C dzz
159 -2.674603 6 C s 208 -2.644900 8 C dxx
211 -2.534086 8 C dyy 213 -2.536264 8 C dzz
Vector 373 Occ=0.000000D+00 E= 8.948787D+00
MO Center= 7.8D-01, 8.8D-01, 8.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.168627 6 C s 126 -6.422679 5 C s
159 -4.804159 6 C s 194 -3.623732 8 C s
151 3.543851 6 C s 122 -3.289937 5 C s
256 2.441982 10 C s 281 2.354574 11 C s
101 2.266256 4 C s 169 -2.180346 6 C dxx
Vector 374 Occ=0.000000D+00 E= 9.015676D+00
MO Center= -2.2D-01, 2.4D-01, -7.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.376963 11 C s 97 -8.313798 4 C s
252 -6.932733 10 C s 126 4.378138 5 C s
277 3.464149 11 C s 155 -3.354390 6 C s
43 2.932415 2 N s 93 -2.835440 4 C s
248 -2.773162 10 C s 194 2.751086 8 C s
Vector 375 Occ=0.000000D+00 E= 1.270628D+01
MO Center= -7.5D-01, 8.9D-01, -8.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.066834 2 N s 35 5.851110 2 N s
306 -3.613602 12 N s 310 -3.622634 12 N s
47 -2.767272 2 N dxx 50 -2.746660 2 N dyy
52 -2.757497 2 N dzz 198 2.319902 8 C s
53 -2.253815 2 N dxx 56 -2.251460 2 N dyy
Vector 376 Occ=0.000000D+00 E= 1.271731D+01
MO Center= -5.0D-01, -1.1D+00, -3.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.222590 12 N s 306 5.800112 12 N s
39 4.119384 2 N s 35 3.519799 2 N s
318 -2.753568 12 N dxx 321 -2.764546 12 N dyy
323 -2.754715 12 N dzz 256 2.499063 10 C s
324 -2.291377 12 N dxx 327 -2.287993 12 N dyy
Vector 377 Occ=0.000000D+00 E= 1.779195D+01
MO Center= 1.6D-01, -1.1D+00, 8.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.698356 12 N s 223 -4.407700 9 O s
219 -4.177468 9 O s 364 3.948141 14 O s
43 -3.785951 2 N s 368 3.522792 14 O s
335 3.243651 13 O s 339 3.256115 13 O s
6 -2.848379 1 O s 343 -2.758317 13 O s
Vector 378 Occ=0.000000D+00 E= 1.781260D+01
MO Center= 5.8D-01, -1.8D+00, 6.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.092679 12 N s 223 5.089992 9 O s
219 4.749952 9 O s 364 3.936370 14 O s
335 3.803720 13 O s 368 3.773131 14 O s
339 3.485557 13 O s 43 3.273854 2 N s
372 -3.201465 14 O s 343 -3.024386 13 O s
Vector 379 Occ=0.000000D+00 E= 1.783717D+01
MO Center= -1.0D-01, 1.2D+00, -9.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.117446 2 N s 101 -5.182703 4 C s
6 4.789338 1 O s 10 4.636775 1 O s
159 4.420891 6 C s 223 -4.393418 9 O s
64 4.026187 3 O s 219 -4.037759 9 O s
68 3.876706 3 O s 72 -3.826040 3 O s
Vector 380 Occ=0.000000D+00 E= 1.801331D+01
MO Center= -8.2D-01, 6.9D-01, -8.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.321541 3 O s 14 -5.197438 1 O s
68 -5.177564 3 O s 64 -4.543836 3 O s
10 4.444062 1 O s 343 4.323203 13 O s
6 3.906363 1 O s 159 -3.880001 6 C s
372 -3.887366 14 O s 45 -3.703538 2 N py
Vector 381 Occ=0.000000D+00 E= 1.803528D+01
MO Center= -6.5D-01, -9.6D-01, -1.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.651784 13 O s 372 -5.837186 14 O s
339 -5.224025 13 O s 72 -5.016786 3 O s
368 4.607511 14 O s 335 -4.451004 13 O s
14 4.403235 1 O s 68 3.984724 3 O s
364 3.980224 14 O s 198 -3.879691 8 C s
Vector 382 Occ=0.000000D+00 E= 3.489946D+01
MO Center= 7.1D-01, 6.6D-01, 7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.444584 4 C s 159 -4.465118 6 C s
155 4.306986 6 C s 151 3.664397 6 C s
314 -3.513143 12 N s 126 3.376480 5 C s
194 3.308647 8 C s 122 3.154307 5 C s
147 -2.705914 6 C s 43 -2.631631 2 N s
Vector 383 Occ=0.000000D+00 E= 3.563111D+01
MO Center= 2.7D-01, -3.3D-01, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.001118 8 C s 281 -5.020196 11 C s
277 -4.938108 11 C s 252 -3.418998 10 C s
273 3.168098 11 C s 190 2.943834 8 C s
198 -2.727722 8 C s 186 -2.680001 8 C s
211 -2.250558 8 C dyy 208 -2.075454 8 C dxx
Vector 384 Occ=0.000000D+00 E= 3.573089D+01
MO Center= 5.5D-01, 6.2D-01, 5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.006975 8 C s 126 -5.266925 5 C s
198 -4.702974 8 C s 122 -3.899439 5 C s
281 3.282544 11 C s 190 3.058184 8 C s
118 2.964532 5 C s 130 2.954743 5 C s
252 -2.839235 10 C s 159 -2.796135 6 C s
Vector 385 Occ=0.000000D+00 E= 3.586322D+01
MO Center= 8.5D-01, 4.4D-01, 8.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.975320 6 C s 159 -5.481733 6 C s
126 -5.041360 5 C s 252 -4.681848 10 C s
151 3.682669 6 C s 194 -3.417980 8 C s
147 -3.340747 6 C s 248 -3.160834 10 C s
101 2.816909 4 C s 169 -2.667350 6 C dxx
Vector 386 Occ=0.000000D+00 E= 3.613326D+01
MO Center= -1.9D-01, 5.8D-01, -6.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.432511 4 C s 252 -5.108417 10 C s
93 4.829763 4 C s 89 -3.704829 4 C s
248 -3.219287 10 C s 43 -3.198655 2 N s
111 -2.568878 4 C dxx 116 -2.467738 4 C dzz
114 -2.359885 4 C dyy 244 2.341573 10 C s
Vector 387 Occ=0.000000D+00 E= 3.646458D+01
MO Center= 3.6D-03, 3.1D-01, 1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.254600 11 C s 97 -6.839040 4 C s
252 -6.520651 10 C s 126 4.525278 5 C s
248 -3.406672 10 C s 277 3.383558 11 C s
194 3.323606 8 C s 155 -3.166711 6 C s
122 3.075531 5 C s 93 -2.837052 4 C s
Vector 388 Occ=0.000000D+00 E= 5.107742D+01
MO Center= -6.8D-01, 3.0D-01, -6.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.297636 2 N s 310 -5.197584 12 N s
35 4.252420 2 N s 306 -3.519471 12 N s
31 -3.467739 2 N s 198 2.944385 8 C s
302 2.871659 12 N s 256 -2.644629 10 C s
53 -2.119032 2 N dxx 58 -2.100277 2 N dzz
Vector 389 Occ=0.000000D+00 E= 5.116509D+01
MO Center= -5.8D-01, -5.4D-01, -2.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.515231 12 N s 39 5.660292 2 N s
306 4.194131 12 N s 302 -3.473218 12 N s
35 3.443599 2 N s 31 -2.876855 2 N s
256 2.591532 10 C s 327 -2.212674 12 N dyy
324 -2.133481 12 N dxx 329 -2.081812 12 N dzz
Vector 390 Occ=0.000000D+00 E= 6.750492D+01
MO Center= -3.9D-01, -1.5D+00, -3.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.455393 12 N s 368 4.472877 14 O s
43 -3.875749 2 N s 339 3.550504 13 O s
372 -3.559313 14 O s 364 3.334894 14 O s
343 -3.167907 13 O s 223 -2.972457 9 O s
256 -2.777674 10 C s 360 -2.769719 14 O s
Vector 391 Occ=0.000000D+00 E= 6.753784D+01
MO Center= 1.3D+00, -1.4D+00, 7.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.444161 9 O s 314 5.495409 12 N s
219 4.008448 9 O s 43 3.627417 2 N s
198 3.455586 8 C s 215 -3.437271 9 O s
343 -3.011646 13 O s 339 2.957829 13 O s
368 2.562691 14 O s 155 -2.409877 6 C s
Vector 392 Occ=0.000000D+00 E= 6.771874D+01
MO Center= -3.5D-01, 1.1D+00, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.132892 2 N s 101 -5.660147 4 C s
10 4.930328 1 O s 159 4.758387 6 C s
14 -4.120505 1 O s 223 -3.941308 9 O s
72 -3.889842 3 O s 68 3.746206 3 O s
6 3.448769 1 O s 103 -3.283904 4 C py
Vector 393 Occ=0.000000D+00 E= 6.834921D+01
MO Center= -7.3D-01, 3.8D-01, -6.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.918877 3 O s 343 5.379544 13 O s
14 -5.295766 1 O s 68 -5.253402 3 O s
159 -4.738429 6 C s 372 -4.724689 14 O s
339 -4.163379 13 O s 10 4.100047 1 O s
45 -3.990460 2 N py 368 3.604325 14 O s
Vector 394 Occ=0.000000D+00 E= 6.846397D+01
MO Center= -6.3D-01, -5.5D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.244495 13 O s 72 -6.267187 3 O s
372 -6.182518 14 O s 14 5.332313 1 O s
339 -5.271617 13 O s 68 4.604436 3 O s
198 -4.415966 8 C s 368 4.413217 14 O s
317 -4.165465 12 N pz 45 4.128414 2 N py
center of mass
--------------
x = -0.01966635 y = -0.03941110 z = -0.03046773
moments of inertia (a.u.)
------------------
3427.264893981785 283.748863369377 -630.902913761537
283.748863369377 1644.445488353626 825.806534749388
-630.902913761537 825.806534749388 3409.012680407335
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.544302 0.037833 0.037833 0.468635
1 0 1 0 1.224993 0.516980 0.516980 0.191034
1 0 0 1 0.829943 0.419956 0.419956 -0.009969
2 2 0 0 -55.866932 -235.218072 -235.218072 414.569213
2 1 1 0 2.697950 69.163325 69.163325 -135.628699
2 1 0 1 -3.053279 -163.141393 -163.141393 323.229506
2 0 2 0 -63.188328 -689.033347 -689.033347 1314.878365
2 0 1 1 8.062862 205.793190 205.793190 -403.523517
2 0 0 2 -56.441212 -240.334526 -240.334526 424.227839
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.678177 2.999546 -4.409828 0.000011 0.000033 -0.000054
2 N -1.715418 4.002445 -2.589955 0.000077 -0.000016 0.000003
3 O -1.320037 6.245498 -2.312476 -0.000038 0.000003 -0.000035
4 C -0.978676 2.350514 -0.519893 -0.000009 0.000033 0.000342
5 C 0.675815 3.283898 1.481989 -0.000002 -0.000123 -0.000132
6 C 2.468015 1.718822 2.353871 -0.000046 0.000022 -0.000219
7 H 3.944567 2.360136 3.613701 0.000021 -0.000028 0.000057
8 C 2.728966 -0.961665 1.504122 0.000011 0.000003 0.000170
9 O 4.482530 -2.270668 2.057862 0.000010 0.000026 -0.000019
10 C 0.342541 -1.962903 0.169425 -0.000094 0.000052 -0.000031
11 C -1.066410 -0.134218 -0.700517 0.000063 -0.000029 -0.000087
12 N -0.649001 -4.450748 0.877755 0.000036 0.000056 -0.000028
13 O 0.317420 -5.499956 2.660815 -0.000016 -0.000035 -0.000042
14 O -2.371081 -5.233140 -0.413160 0.000004 -0.000011 0.000065
15 H 0.608262 5.272086 1.962053 -0.000027 0.000015 0.000011
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 74.74 |
----------------------------------------
| WALL | 0.04 | 75.28 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -714.57268372 -1.7D-06 0.00017 0.00003 0.00191 0.00788 4451.5
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 1.21188 0.00003
2 Stretch 2 3 1.21418 -0.00001
3 Stretch 2 4 1.45469 0.00006
4 Stretch 4 5 1.46038 -0.00017
5 Stretch 4 11 1.31915 -0.00001
6 Stretch 5 6 1.34098 -0.00005
7 Stretch 5 15 1.08293 0.00002
8 Stretch 6 7 1.08173 0.00004
9 Stretch 6 8 1.49442 -0.00008
10 Stretch 8 9 1.19448 -0.00001
11 Stretch 8 10 1.54089 0.00001
12 Stretch 10 11 1.30547 -0.00007
13 Stretch 10 12 1.46595 -0.00002
14 Stretch 12 13 1.20835 -0.00002
15 Stretch 12 14 1.21182 -0.00004
16 Bend 1 2 3 126.63062 -0.00004
17 Bend 1 2 4 116.60999 0.00002
18 Bend 2 4 5 120.24335 -0.00002
19 Bend 2 4 11 122.34258 -0.00002
20 Bend 3 2 4 116.75726 0.00002
21 Bend 4 5 6 117.69020 0.00002
22 Bend 4 5 15 118.61784 -0.00002
23 Bend 4 11 10 133.88415 -0.00002
24 Bend 5 4 11 114.25364 0.00004
25 Bend 5 6 7 121.94708 0.00001
26 Bend 5 6 8 123.23253 0.00003
27 Bend 6 5 15 122.86507 -0.00000
28 Bend 6 8 9 123.25774 0.00001
29 Bend 6 8 10 112.86508 -0.00003
30 Bend 7 6 8 114.61252 -0.00003
31 Bend 8 10 11 112.01306 -0.00002
32 Bend 8 10 12 119.00822 -0.00001
33 Bend 9 8 10 123.34812 0.00003
34 Bend 10 12 13 117.44011 0.00001
35 Bend 10 12 14 115.58479 0.00002
36 Bend 11 10 12 123.46615 0.00003
37 Bend 13 12 14 126.97509 -0.00004
38 Torsion 1 2 4 5 166.48089 -0.00003
39 Torsion 1 2 4 11 7.73424 -0.00000
40 Torsion 2 4 5 6 -139.96845 0.00003
41 Torsion 2 4 5 15 29.92333 0.00003
42 Torsion 2 4 11 10 144.09128 -0.00001
43 Torsion 3 2 4 5 -14.01479 -0.00002
44 Torsion 3 2 4 11 -172.76144 -0.00000
45 Torsion 4 5 6 7 170.16935 0.00001
46 Torsion 4 5 6 8 -4.30709 -0.00001
47 Torsion 4 11 10 8 -5.94020 -0.00001
48 Torsion 4 11 10 12 147.47481 -0.00002
49 Torsion 5 4 11 10 -15.82021 0.00002
50 Torsion 5 6 8 9 171.32089 -0.00001
51 Torsion 5 6 8 10 -16.78067 0.00002
52 Torsion 6 5 4 11 20.40394 -0.00000
53 Torsion 6 8 10 11 21.30115 -0.00002
54 Torsion 6 8 10 12 -133.42895 -0.00002
55 Torsion 7 6 5 15 0.73859 0.00001
56 Torsion 7 6 8 9 -3.52481 -0.00002
57 Torsion 7 6 8 10 168.37363 0.00000
58 Torsion 8 6 5 15 -173.73785 -0.00000
59 Torsion 8 10 12 13 7.06929 -0.00002
60 Torsion 8 10 12 14 -172.89965 -0.00002
61 Torsion 9 8 10 11 -166.80887 0.00000
62 Torsion 9 8 10 12 38.46103 -0.00000
63 Torsion 11 4 5 15 -169.70427 -0.00000
64 Torsion 11 10 12 13 -144.60946 -0.00001
65 Torsion 11 10 12 14 35.42160 -0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 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 : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37852E-06
Largest S eigenvalue : 5.54515E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.38D-06 1.65D-06 5.55D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Time after variat. SCF: 4456.5
Time prior to 1st pass: 4456.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250246
Stack Space remaining (MW): 62.26 62256748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -714.5726439018 -1.46D+03 7.51D-05 2.76D-04 4488.2
d= 0,ls=0.0,diis 2 -714.5726835722 -3.97D-05 9.10D-06 4.67D-06 4518.9
d= 0,ls=0.0,diis 3 -714.5726841805 -6.08D-07 4.97D-06 1.96D-06 4550.7
Total DFT energy = -714.572684180455
One electron energy = -2462.142243829058
Coulomb energy = 1086.708456201545
Exchange-Corr. energy = -89.071594917624
Nuclear repulsion energy = 749.932698364683
Numeric. integr. density = 92.000005278673
Total iterative time = 94.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.928393D+01
MO Center= -6.9D-01, 3.3D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552763 3 O s 60 0.464463 3 O s
72 -0.049962 3 O s 68 0.037857 3 O s
43 0.036900 2 N s 101 -0.034815 4 C s
159 0.031213 6 C s
Vector 2 Occ=2.000000D+00 E=-1.928230D+01
MO Center= -1.4D+00, 1.6D+00, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552755 1 O s 2 0.464502 1 O s
14 -0.041697 1 O s 10 0.036450 1 O s
43 0.032295 2 N s
Vector 3 Occ=2.000000D+00 E=-1.927805D+01
MO Center= 1.7D-01, -2.9D+00, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552754 13 O s 331 0.464478 13 O s
343 -0.047649 13 O s 339 0.037353 13 O s
314 0.036035 12 N s
Vector 4 Occ=2.000000D+00 E=-1.927786D+01
MO Center= 2.4D+00, -1.2D+00, 1.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552739 9 O s 215 0.464540 9 O s
223 0.037689 9 O s
Vector 5 Occ=2.000000D+00 E=-1.927537D+01
MO Center= -1.3D+00, -2.8D+00, -2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552757 14 O s 360 0.464514 14 O s
372 -0.041720 14 O s 368 0.035709 14 O s
314 0.026662 12 N s
Vector 6 Occ=2.000000D+00 E=-1.467088D+01
MO Center= -9.1D-01, 2.1D+00, -1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559289 2 N s 31 0.459266 2 N s
39 0.043255 2 N s
Vector 7 Occ=2.000000D+00 E=-1.466716D+01
MO Center= -3.4D-01, -2.4D+00, 4.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.559293 12 N s 302 0.459266 12 N s
310 0.042808 12 N s
Vector 8 Occ=2.000000D+00 E=-1.039459D+01
MO Center= 1.4D+00, -5.1D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565139 8 C s 186 0.455170 8 C s
194 0.054961 8 C s 190 0.025058 8 C s
Vector 9 Occ=2.000000D+00 E=-1.035908D+01
MO Center= -5.2D-01, 1.2D+00, -2.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564817 4 C s 89 0.454447 4 C s
97 0.063074 4 C s 93 0.031137 4 C s
Vector 10 Occ=2.000000D+00 E=-1.035377D+01
MO Center= 1.8D-01, -1.0D+00, 8.8D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.564246 10 C s 244 0.454097 10 C s
252 0.053731 10 C s 272 0.031344 11 C s
248 0.030885 10 C s 273 0.025316 11 C s
Vector 11 Occ=2.000000D+00 E=-1.034332D+01
MO Center= -5.6D-01, -7.3D-02, -3.7D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.563823 11 C s 273 0.453868 11 C s
281 0.053876 11 C s 277 0.035566 11 C s
243 -0.031614 10 C s 159 -0.029301 6 C s
244 -0.025411 10 C s
Vector 12 Occ=2.000000D+00 E=-1.032208D+01
MO Center= 3.6D-01, 1.7D+00, 7.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564810 5 C s 118 0.454719 5 C s
126 0.046051 5 C s 122 0.031014 5 C s
198 0.026213 8 C s
Vector 13 Occ=2.000000D+00 E=-1.030769D+01
MO Center= 1.3D+00, 9.1D-01, 1.2D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564796 6 C s 147 0.454770 6 C s
155 0.049015 6 C s 159 -0.037211 6 C s
101 0.029164 4 C s 151 0.028375 6 C s
Vector 14 Occ=2.000000D+00 E=-1.316995D+00
MO Center= -9.8D-01, 2.3D+00, -1.6D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.400575 2 N s 6 0.262942 1 O s
64 0.263677 3 O s 10 0.145644 1 O s
68 0.145271 3 O s 31 -0.140816 2 N s
39 0.123553 2 N s 30 -0.093411 2 N s
2 -0.090218 1 O s 60 -0.090442 3 O s
Vector 15 Occ=2.000000D+00 E=-1.312454D+00
MO Center= -4.3D-01, -2.6D+00, 5.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.402160 12 N s 335 0.268054 13 O s
364 0.259978 14 O s 339 0.144229 13 O s
368 0.141712 14 O s 302 -0.140954 12 N s
310 0.122821 12 N s 301 -0.093509 12 N s
331 -0.091712 13 O s 360 -0.089058 14 O s
Vector 16 Occ=2.000000D+00 E=-1.156733D+00
MO Center= 2.0D+00, -1.0D+00, 9.8D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.472571 9 O s 223 0.298895 9 O s
190 0.222205 8 C s 215 -0.160819 9 O s
214 -0.104356 9 O s 186 -0.097485 8 C s
220 -0.089626 9 O px 194 0.088403 8 C s
191 0.077838 8 C px 364 -0.068931 14 O s
Vector 17 Occ=2.000000D+00 E=-1.139486D+00
MO Center= -9.9D-01, 2.3D+00, -1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.354041 1 O s 64 -0.355009 3 O s
68 -0.242183 3 O s 10 0.239678 1 O s
37 -0.172337 2 N py 2 -0.120107 1 O s
60 0.120545 3 O s 33 -0.118610 2 N py
38 -0.111042 2 N pz 66 0.086748 3 O py
Vector 18 Occ=2.000000D+00 E=-1.134305D+00
MO Center= -4.0D-01, -2.6D+00, 5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.351869 13 O s 364 -0.350758 14 O s
339 0.230286 13 O s 368 -0.227375 14 O s
309 0.163214 12 N pz 307 0.140733 12 N px
331 -0.119006 13 O s 360 0.118600 14 O s
305 0.112620 12 N pz 303 0.097138 12 N px
Vector 19 Occ=2.000000D+00 E=-9.836036D-01
MO Center= -3.7D-02, 4.7D-01, 4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.276331 4 C s 277 0.263674 11 C s
248 0.206897 10 C s 122 0.190833 5 C s
151 0.125600 6 C s 89 -0.100002 4 C s
273 -0.096659 11 C s 190 0.090219 8 C s
223 -0.085920 9 O s 219 -0.082435 9 O s
Vector 20 Occ=2.000000D+00 E=-9.002023D-01
MO Center= -1.5D-01, -2.8D-01, 2.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.320121 10 C s 93 -0.208630 4 C s
122 -0.153586 5 C s 308 0.133898 12 N py
364 -0.117711 14 O s 244 -0.114928 10 C s
306 0.114196 12 N s 314 -0.114223 12 N s
335 -0.107068 13 O s 198 0.096173 8 C s
Vector 21 Occ=2.000000D+00 E=-8.630824D-01
MO Center= 4.0D-01, 1.1D+00, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.319261 6 C s 122 0.218701 5 C s
93 -0.166789 4 C s 277 -0.135831 11 C s
35 -0.126044 2 N s 190 0.120112 8 C s
147 -0.117206 6 C s 6 0.115291 1 O s
155 0.111123 6 C s 43 0.105593 2 N s
Vector 22 Occ=2.000000D+00 E=-7.883519D-01
MO Center= -3.0D-01, -3.4D-01, -2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.256696 11 C s 306 -0.215577 12 N s
250 0.154318 10 C py 335 0.152145 13 O s
35 -0.149984 2 N s 308 -0.143016 12 N py
364 0.137348 14 O s 95 -0.133999 4 C py
339 0.132943 13 O s 314 0.129776 12 N s
Vector 23 Occ=2.000000D+00 E=-7.437006D-01
MO Center= 3.8D-01, 6.9D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.263519 8 C s 122 -0.228489 5 C s
35 0.193185 2 N s 219 -0.147187 9 O s
151 0.136588 6 C s 6 -0.133916 1 O s
223 -0.126272 9 O s 10 -0.114676 1 O s
126 -0.113560 5 C s 64 -0.112833 3 O s
Vector 24 Occ=2.000000D+00 E=-6.737921D-01
MO Center= 2.1D-01, 4.6D-02, 3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.195090 12 N s 248 -0.177770 10 C s
151 0.176479 6 C s 122 -0.171775 5 C s
364 -0.143814 14 O s 256 0.141991 10 C s
368 -0.136878 14 O s 95 -0.134949 4 C py
277 0.131595 11 C s 335 -0.124010 13 O s
Vector 25 Occ=2.000000D+00 E=-6.603058D-01
MO Center= 3.1D-01, 9.1D-02, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.238454 8 C s 277 -0.165770 11 C s
93 0.162290 4 C s 35 -0.154490 2 N s
249 0.146539 10 C px 279 0.135648 11 C py
223 -0.127625 9 O s 219 -0.124431 9 O s
151 -0.121417 6 C s 6 0.119199 1 O s
Vector 26 Occ=2.000000D+00 E=-6.254497D-01
MO Center= -7.1D-01, 1.2D+00, -9.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.217268 3 O s 64 0.201574 3 O s
6 0.191957 1 O s 10 0.188705 1 O s
35 -0.186347 2 N s 38 0.147083 2 N pz
66 0.136310 3 O py 8 -0.130829 1 O py
339 0.128313 13 O s 335 0.126848 13 O s
Vector 27 Occ=2.000000D+00 E=-6.122655D-01
MO Center= -5.2D-01, -1.3D+00, -2.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.202094 14 O s 364 0.196150 14 O s
339 0.148652 13 O s 306 -0.145014 12 N s
367 -0.142866 14 O pz 335 0.139801 13 O s
307 0.132167 12 N px 308 0.131282 12 N py
336 0.129281 13 O px 256 -0.124589 10 C s
Vector 28 Occ=2.000000D+00 E=-6.046654D-01
MO Center= -7.7D-01, 1.5D+00, -1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.273404 2 N px 32 0.172987 2 N px
40 0.167999 2 N px 65 0.149635 3 O px
7 0.147955 1 O px 198 0.134765 8 C s
38 -0.121978 2 N pz 287 0.115465 11 C py
69 0.107976 3 O px 11 0.106247 1 O px
Vector 29 Occ=2.000000D+00 E=-5.991246D-01
MO Center= -3.2D-01, -1.0D+00, 1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.404154 6 C s 101 -0.274718 4 C s
308 -0.190721 12 N py 256 -0.165342 10 C s
252 0.163468 10 C s 103 -0.145969 4 C py
307 0.136748 12 N px 309 -0.133879 12 N pz
36 -0.131337 2 N px 338 -0.126411 13 O pz
Vector 30 Occ=2.000000D+00 E=-5.838459D-01
MO Center= -2.1D-01, 1.7D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.220555 8 C s 309 -0.168319 12 N pz
68 -0.163617 3 O s 10 0.149352 1 O s
37 0.141634 2 N py 130 -0.140115 5 C s
64 -0.139312 3 O s 66 -0.135200 3 O py
6 0.129112 1 O s 339 0.129151 13 O s
Vector 31 Occ=2.000000D+00 E=-5.670500D-01
MO Center= -5.8D-01, -6.7D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.272677 6 C s 339 0.195523 13 O s
101 -0.188105 4 C s 368 -0.187182 14 O s
10 -0.166027 1 O s 335 0.166809 13 O s
364 -0.157415 14 O s 309 -0.149645 12 N pz
68 0.145473 3 O s 66 0.134995 3 O py
Vector 32 Occ=2.000000D+00 E=-5.534677D-01
MO Center= 3.9D-01, -8.4D-02, 4.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.139618 9 O py 124 0.130673 5 C py
307 0.122893 12 N px 159 -0.118685 6 C s
368 0.115746 14 O s 256 0.112052 10 C s
152 0.108869 6 C px 219 -0.108241 9 O s
123 -0.107205 5 C px 10 -0.106442 1 O s
Vector 33 Occ=2.000000D+00 E=-5.493550D-01
MO Center= 8.6D-01, 1.5D-01, 5.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.179921 9 O px 219 0.175347 9 O s
223 0.173405 9 O s 192 0.137321 8 C py
216 0.126122 9 O px 224 0.123083 9 O px
124 -0.118448 5 C py 101 -0.107627 4 C s
66 0.100616 3 O py 190 -0.101059 8 C s
Vector 34 Occ=2.000000D+00 E=-5.101227D-01
MO Center= 1.4D+00, -1.5D-01, 9.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.190046 8 C px 223 -0.169035 9 O s
221 0.166427 9 O py 222 -0.153954 9 O pz
124 -0.127830 5 C py 187 0.124972 8 C px
219 -0.120929 9 O s 154 -0.119391 6 C pz
217 0.115218 9 O py 226 -0.114424 9 O pz
Vector 35 Occ=2.000000D+00 E=-4.906335D-01
MO Center= 1.5D+00, -3.8D-01, 7.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.205285 8 C pz 220 -0.190590 9 O px
222 0.175085 9 O pz 226 0.148381 9 O pz
152 -0.139559 6 C px 224 -0.135767 9 O px
189 0.131831 8 C pz 216 -0.130017 9 O px
197 0.122973 8 C pz 218 0.114805 9 O pz
Vector 36 Occ=2.000000D+00 E=-4.773540D-01
MO Center= 9.2D-01, 1.1D+00, 9.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.166604 7 H s 192 -0.144130 8 C py
389 -0.133361 15 H s 175 0.126820 7 H s
124 -0.123951 5 C py 154 0.119031 6 C pz
256 -0.118636 10 C s 93 0.113782 4 C s
220 -0.109500 9 O px 125 -0.106773 5 C pz
Vector 37 Occ=2.000000D+00 E=-4.290010D-01
MO Center= 3.1D-01, 2.6D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.331760 8 C s 130 -0.217091 5 C s
101 0.185193 4 C s 222 0.185796 9 O pz
94 0.166240 4 C px 159 -0.163339 6 C s
226 0.156145 9 O pz 98 0.154098 4 C px
280 -0.139394 11 C pz 102 0.136740 4 C px
Vector 38 Occ=2.000000D+00 E=-3.771638D-01
MO Center= -4.7D-01, 1.3D+00, -6.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.234075 3 O pz 71 0.215236 3 O pz
63 0.159644 3 O pz 65 0.142863 3 O px
9 0.141446 1 O pz 69 0.130121 3 O px
97 -0.119929 4 C s 280 0.120010 11 C pz
336 0.114192 13 O px 13 0.109785 1 O pz
Vector 39 Occ=2.000000D+00 E=-3.736857D-01
MO Center= 1.0D-01, -1.6D+00, 3.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.245348 14 O py 370 0.220265 14 O py
252 -0.215811 10 C s 256 -0.211956 10 C s
159 0.189688 6 C s 221 -0.174767 9 O py
362 0.168464 14 O py 225 -0.153534 9 O py
257 -0.150744 10 C px 281 0.147912 11 C s
Vector 40 Occ=2.000000D+00 E=-3.711621D-01
MO Center= -7.1D-01, 1.6D+00, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.250621 1 O px 11 0.219361 1 O px
65 -0.220193 3 O px 69 -0.196677 3 O px
67 0.181724 3 O pz 3 0.168817 1 O px
71 0.162263 3 O pz 61 -0.147394 3 O px
63 0.122660 3 O pz 283 0.100461 11 C py
Vector 41 Occ=2.000000D+00 E=-3.645164D-01
MO Center= -4.8D-01, -6.0D-01, -1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.164290 14 O pz 336 0.159574 13 O px
281 0.157906 11 C s 371 0.145724 14 O pz
340 0.137109 13 O px 159 0.131493 6 C s
337 -0.127776 13 O py 365 -0.127792 14 O px
9 -0.126719 1 O pz 13 -0.117805 1 O pz
Vector 42 Occ=2.000000D+00 E=-3.617940D-01
MO Center= -7.2D-01, -5.5D-01, -5.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.309469 8 C s 8 0.206799 1 O py
130 -0.201576 5 C s 337 0.201055 13 O py
12 0.190092 1 O py 341 0.181551 13 O py
365 0.170197 14 O px 9 -0.155805 1 O pz
369 0.144501 14 O px 13 -0.141628 1 O pz
Vector 43 Occ=2.000000D+00 E=-3.529499D-01
MO Center= -4.6D-01, 2.4D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.236155 3 O pz 71 0.216687 3 O pz
8 0.208028 1 O py 336 -0.205441 13 O px
12 0.180228 1 O py 340 -0.178763 13 O px
63 0.160316 3 O pz 4 0.142057 1 O py
332 -0.139485 13 O px 337 -0.139570 13 O py
Vector 44 Occ=2.000000D+00 E=-3.491753D-01
MO Center= 3.6D-01, -1.3D-01, 2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.184659 9 O py 225 0.163229 9 O py
8 0.140904 1 O py 125 0.139248 5 C pz
154 0.130791 6 C pz 366 0.129463 14 O py
12 0.128022 1 O py 217 0.124478 9 O py
278 0.117048 11 C px 370 0.114844 14 O py
Vector 45 Occ=2.000000D+00 E=-3.405626D-01
MO Center= -4.2D-01, -1.5D+00, 8.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.241343 14 O py 370 0.227376 14 O py
367 -0.194520 14 O pz 371 -0.170191 14 O pz
256 -0.164750 10 C s 362 0.162697 14 O py
257 -0.159749 10 C px 341 -0.133266 13 O py
363 -0.132491 14 O pz 337 -0.128097 13 O py
Vector 46 Occ=2.000000D+00 E=-3.112281D-01
MO Center= 4.6D-01, -6.5D-02, 3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.188558 9 O pz 226 0.167792 9 O pz
94 -0.155046 4 C px 278 -0.149429 11 C px
249 0.134982 10 C px 218 0.127390 9 O pz
98 -0.123983 4 C px 282 -0.119451 11 C px
96 0.115881 4 C pz 100 0.111551 4 C pz
Vector 47 Occ=0.000000D+00 E=-1.928289D-01
MO Center= 8.0D-02, 2.8D-02, 1.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.261875 6 C s 314 -0.234600 12 N s
278 -0.196520 11 C px 101 -0.192252 4 C s
281 0.190449 11 C s 282 -0.189182 11 C px
198 -0.161260 8 C s 280 -0.150354 11 C pz
43 -0.141473 2 N s 284 -0.137512 11 C pz
Vector 48 Occ=0.000000D+00 E=-1.175338D-01
MO Center= -6.2D-01, 5.9D-01, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.351644 6 C s 40 -0.265891 2 N px
36 -0.242333 2 N px 257 -0.242473 10 C px
256 -0.238050 10 C s 11 0.196951 1 O px
69 0.197772 3 O px 284 -0.190930 11 C pz
198 0.189108 8 C s 65 0.177218 3 O px
Vector 49 Occ=0.000000D+00 E=-1.126035D-01
MO Center= 1.9D-01, -5.8D-01, 4.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.490149 8 C s 256 -0.394079 10 C s
159 0.369363 6 C s 130 -0.299391 5 C s
257 -0.231199 10 C px 131 -0.205190 5 C px
259 -0.203323 10 C pz 197 -0.195928 8 C pz
252 -0.190184 10 C s 129 0.171546 5 C pz
Vector 50 Occ=0.000000D+00 E=-4.515732D-02
MO Center= 6.7D-02, -5.1D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.278935 10 C pz 131 0.276395 5 C px
259 -0.270560 10 C pz 43 0.238023 2 N s
133 -0.237176 5 C pz 159 0.230226 6 C s
162 0.223468 6 C pz 127 0.221356 5 C px
311 -0.216416 12 N px 104 0.214993 4 C pz
Vector 51 Occ=0.000000D+00 E=-3.562692D-02
MO Center= 3.9D-01, 6.2D-01, 2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.377106 8 C s 101 1.052863 4 C s
159 -0.966994 6 C s 130 -0.889311 5 C s
102 0.719988 4 C px 259 -0.684125 10 C pz
256 -0.648782 10 C s 314 0.616966 12 N s
257 -0.468703 10 C px 178 0.455153 7 H s
Vector 52 Occ=0.000000D+00 E=-1.051769D-02
MO Center= 1.0D+00, 2.3D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.368143 15 H s 178 1.963877 7 H s
132 -1.759358 5 C py 43 -1.379867 2 N s
160 -1.045410 6 C px 104 -0.972205 4 C pz
103 0.940273 4 C py 162 -0.928649 6 C pz
102 -0.781370 4 C px 130 -0.695085 5 C s
Vector 53 Occ=0.000000D+00 E= 1.509163D-02
MO Center= 6.1D-01, 7.5D-01, 5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.502103 2 N s 101 -2.424541 4 C s
103 -2.409654 4 C py 314 2.197919 12 N s
178 2.103703 7 H s 130 -1.915394 5 C s
104 1.340459 4 C pz 285 -1.266967 11 C s
257 1.116286 10 C px 72 -1.109610 3 O s
Vector 54 Occ=0.000000D+00 E= 1.681621D-02
MO Center= 8.7D-01, 8.6D-01, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.301349 6 C s 101 -3.803293 4 C s
391 -2.948127 15 H s 178 2.831688 7 H s
103 -2.801683 4 C py 132 2.774630 5 C py
314 -2.114253 12 N s 160 -2.025605 6 C px
162 -1.896098 6 C pz 43 1.883352 2 N s
Vector 55 Occ=0.000000D+00 E= 2.612952D-02
MO Center= 6.5D-01, 1.1D+00, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -3.575326 15 H s 178 3.460704 7 H s
159 3.126278 6 C s 132 2.694882 5 C py
256 -2.545399 10 C s 257 -2.378398 10 C px
198 2.344089 8 C s 160 -2.234423 6 C px
43 -1.521976 2 N s 161 -1.503529 6 C py
Vector 56 Occ=0.000000D+00 E= 3.847720D-02
MO Center= 3.4D-01, 8.5D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.553135 5 C pz 161 -1.411246 6 C py
199 -1.291784 8 C px 101 1.261079 4 C s
256 -1.240498 10 C s 257 -1.154972 10 C px
198 1.073202 8 C s 14 0.954273 1 O s
72 0.842748 3 O s 372 -0.778831 14 O s
Vector 57 Occ=0.000000D+00 E= 5.407258D-02
MO Center= 3.4D-02, -1.8D-01, 3.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.115703 8 C s 130 -9.050948 5 C s
258 -4.760062 10 C py 256 -3.483177 10 C s
103 -3.410456 4 C py 104 3.320271 4 C pz
287 3.314144 11 C py 43 3.153182 2 N s
161 3.011135 6 C py 102 2.755231 4 C px
Vector 58 Occ=0.000000D+00 E= 5.523733D-02
MO Center= -6.1D-01, 1.9D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.178413 6 C s 178 -2.377600 7 H s
43 -2.245386 2 N s 14 1.999869 1 O s
101 -2.000261 4 C s 391 1.914206 15 H s
161 1.612367 6 C py 199 1.604977 8 C px
314 -1.557919 12 N s 131 -1.549550 5 C px
Vector 59 Occ=0.000000D+00 E= 6.500700D-02
MO Center= 1.5D+00, 3.3D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.594458 4 C s 159 -10.188646 6 C s
198 7.649123 8 C s 133 4.055733 5 C pz
104 3.881206 4 C pz 131 3.864359 5 C px
199 -3.627099 8 C px 102 3.527560 4 C px
314 -3.164297 12 N s 130 -3.118921 5 C s
Vector 60 Occ=0.000000D+00 E= 7.124518D-02
MO Center= 3.7D-01, 4.3D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.373926 8 C s 256 -7.317864 10 C s
130 -6.868424 5 C s 259 -5.003912 10 C pz
257 -4.448301 10 C px 287 3.775371 11 C py
101 3.502388 4 C s 199 -2.804370 8 C px
285 -2.554103 11 C s 102 2.505026 4 C px
Vector 61 Occ=0.000000D+00 E= 7.933401D-02
MO Center= 4.5D-01, 6.4D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.466188 6 C s 43 3.248252 2 N s
256 2.782213 10 C s 161 2.357904 6 C py
201 2.329918 8 C pz 200 2.095796 8 C py
102 2.061441 4 C px 257 2.069174 10 C px
72 -1.844545 3 O s 14 -1.783918 1 O s
Vector 62 Occ=0.000000D+00 E= 9.868707D-02
MO Center= 1.9D-01, 1.1D+00, 5.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.251831 6 C s 132 6.394411 5 C py
391 -5.961238 15 H s 257 -4.606386 10 C px
314 -4.358095 12 N s 287 3.711674 11 C py
201 -3.188271 8 C pz 160 3.003084 6 C px
199 -2.968391 8 C px 286 2.936547 11 C px
Vector 63 Occ=0.000000D+00 E= 1.003136D-01
MO Center= 9.4D-01, 1.0D+00, 6.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.371168 6 C s 256 -8.096440 10 C s
200 -6.368862 8 C py 257 -6.013281 10 C px
178 5.201626 7 H s 104 -4.132509 4 C pz
259 -4.122245 10 C pz 43 -3.946446 2 N s
162 -3.809509 6 C pz 287 3.653779 11 C py
Vector 64 Occ=0.000000D+00 E= 1.030253D-01
MO Center= 1.0D+00, 6.8D-01, 7.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.632445 4 C s 178 -3.341922 7 H s
198 3.272970 8 C s 133 3.003866 5 C pz
131 2.772638 5 C px 200 -2.718798 8 C py
391 -2.431772 15 H s 287 2.076032 11 C py
227 -1.930491 9 O s 259 1.682896 10 C pz
Vector 65 Occ=0.000000D+00 E= 1.125010D-01
MO Center= -9.8D-02, -4.3D-01, 8.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.637926 6 C s 101 -8.346309 4 C s
198 -7.013579 8 C s 103 -5.073409 4 C py
43 4.600026 2 N s 102 -3.874248 4 C px
130 3.857257 5 C s 200 -3.600698 8 C py
372 3.246433 14 O s 133 -3.145718 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.193075D-01
MO Center= 6.0D-01, 5.7D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.440359 8 C s 256 -11.491184 10 C s
259 -8.530397 10 C pz 314 7.578728 12 N s
257 -7.008521 10 C px 133 5.574997 5 C pz
162 -5.281956 6 C pz 199 -5.157566 8 C px
200 -5.166473 8 C py 287 5.178410 11 C py
Vector 67 Occ=0.000000D+00 E= 1.221357D-01
MO Center= 3.5D-01, 4.0D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.099694 10 C px 256 3.901758 10 C s
178 -3.805013 7 H s 132 -3.534181 5 C py
259 3.461356 10 C pz 161 2.970112 6 C py
200 2.983356 8 C py 314 -2.952914 12 N s
288 -2.789209 11 C pz 343 2.637489 13 O s
Vector 68 Occ=0.000000D+00 E= 1.248325D-01
MO Center= 3.0D-02, 4.0D-01, -1.7D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.340803 4 C s 198 8.928491 8 C s
256 -7.950338 10 C s 259 -7.152424 10 C pz
103 5.171250 4 C py 102 5.137186 4 C px
131 4.985405 5 C px 200 -4.518049 8 C py
130 -4.152365 5 C s 257 -4.060377 10 C px
Vector 69 Occ=0.000000D+00 E= 1.300342D-01
MO Center= 3.8D-01, 4.1D-01, 6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -18.056994 8 C s 159 17.219326 6 C s
101 -14.836681 4 C s 130 12.833102 5 C s
103 -8.775569 4 C py 43 8.626183 2 N s
314 -7.059789 12 N s 258 -5.171087 10 C py
133 -4.610216 5 C pz 131 -4.373738 5 C px
Vector 70 Occ=0.000000D+00 E= 1.332735D-01
MO Center= 8.4D-01, 1.7D+00, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.905730 6 C s 132 11.863566 5 C py
101 -10.313732 4 C s 391 -9.203995 15 H s
160 -8.782729 6 C px 178 8.114648 7 H s
102 -5.763539 4 C px 256 -5.488017 10 C s
198 5.261929 8 C s 257 -5.173532 10 C px
Vector 71 Occ=0.000000D+00 E= 1.347929D-01
MO Center= 2.3D-01, 3.7D-02, 3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 6.069269 6 C py 198 4.798503 8 C s
130 -4.752898 5 C s 43 4.356671 2 N s
160 -3.524478 6 C px 201 3.481581 8 C pz
199 3.451240 8 C px 286 3.278753 11 C px
101 -3.042817 4 C s 72 -2.982477 3 O s
Vector 72 Occ=0.000000D+00 E= 1.455959D-01
MO Center= 1.5D-01, 2.4D-01, 7.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.611358 6 C s 256 -15.338220 10 C s
101 -14.529845 4 C s 198 8.087624 8 C s
314 6.965629 12 N s 257 -6.804829 10 C px
200 -6.593447 8 C py 130 -5.975000 5 C s
131 -5.446645 5 C px 285 -4.932069 11 C s
Vector 73 Occ=0.000000D+00 E= 1.545322D-01
MO Center= 2.2D-01, 6.4D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.181556 6 C s 256 -16.913065 10 C s
198 15.362663 8 C s 200 -10.920854 8 C py
257 -9.209312 10 C px 199 -8.811917 8 C px
130 -7.272677 5 C s 201 -6.723822 8 C pz
131 -5.617226 5 C px 101 -5.058460 4 C s
Vector 74 Occ=0.000000D+00 E= 1.603685D-01
MO Center= 2.6D-01, 4.4D-01, -3.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.322866 6 C s 200 -9.909094 8 C py
256 -9.167830 10 C s 257 -8.819438 10 C px
201 -7.577036 8 C pz 72 6.008205 3 O s
45 -5.322779 2 N py 161 -5.215237 6 C py
104 5.014012 4 C pz 130 4.149299 5 C s
Vector 75 Occ=0.000000D+00 E= 1.646140D-01
MO Center= 1.9D-02, -3.7D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.526955 10 C s 159 -10.037935 6 C s
198 -8.998115 8 C s 199 8.622654 8 C px
200 8.350108 8 C py 43 -7.101958 2 N s
314 -6.866168 12 N s 285 6.186899 11 C s
372 5.618111 14 O s 161 5.382474 6 C py
Vector 76 Occ=0.000000D+00 E= 1.697442D-01
MO Center= -2.0D-01, 5.5D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.421955 4 C s 43 19.130142 2 N s
257 17.331391 10 C px 103 -17.111179 4 C py
198 -15.348392 8 C s 256 13.507277 10 C s
259 11.183777 10 C pz 133 -10.918348 5 C pz
131 -10.341367 5 C px 200 9.450063 8 C py
Vector 77 Occ=0.000000D+00 E= 1.759982D-01
MO Center= -1.5D-01, -1.4D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.067822 6 C s 101 -17.886171 4 C s
104 -12.644593 4 C pz 314 -12.649839 12 N s
131 -12.410678 5 C px 43 -9.696792 2 N s
133 -8.969843 5 C pz 160 -7.924092 6 C px
161 7.289195 6 C py 258 -6.234685 10 C py
Vector 78 Occ=0.000000D+00 E= 1.832906D-01
MO Center= -3.6D-01, -7.5D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 49.509607 8 C s 130 -34.074286 5 C s
256 -18.096519 10 C s 257 -12.930958 10 C px
104 12.572513 4 C pz 43 11.867528 2 N s
259 -11.316437 10 C pz 101 9.854332 4 C s
287 8.569045 11 C py 285 -8.440184 11 C s
Vector 79 Occ=0.000000D+00 E= 1.868060D-01
MO Center= 1.4D-01, -4.7D-02, -2.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 31.879998 8 C s 130 -23.663972 5 C s
314 -15.664739 12 N s 101 13.852799 4 C s
258 -13.365322 10 C py 159 -12.556146 6 C s
287 9.802197 11 C py 257 -7.998495 10 C px
104 6.762617 4 C pz 343 6.462448 13 O s
Vector 80 Occ=0.000000D+00 E= 1.925690D-01
MO Center= 3.6D-01, 2.8D-01, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 63.893637 6 C s 101 -48.835140 4 C s
131 -24.595988 5 C px 103 -20.341321 4 C py
104 -19.696146 4 C pz 133 -16.371885 5 C pz
161 15.381693 6 C py 160 -14.848264 6 C px
256 -14.305011 10 C s 130 -14.015670 5 C s
Vector 81 Occ=0.000000D+00 E= 1.992087D-01
MO Center= 3.7D-02, 3.8D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 24.288725 8 C s 130 -20.646382 5 C s
161 18.593274 6 C py 101 -15.300010 4 C s
159 14.623346 6 C s 133 -13.804340 5 C pz
131 -13.664644 5 C px 160 -10.417601 6 C px
200 9.220045 8 C py 103 -7.395841 4 C py
Vector 82 Occ=0.000000D+00 E= 2.005675D-01
MO Center= 1.1D-01, 5.7D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 38.081967 6 C s 198 29.064761 8 C s
130 -18.206036 5 C s 101 -16.800992 4 C s
256 -16.196254 10 C s 257 -13.865519 10 C px
131 -12.869823 5 C px 161 9.430594 6 C py
133 -9.131743 5 C pz 259 -8.794167 10 C pz
Vector 83 Occ=0.000000D+00 E= 2.058315D-01
MO Center= 9.3D-01, 1.8D-02, 4.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 39.875768 6 C py 130 -30.534741 5 C s
198 30.664314 8 C s 200 28.142706 8 C py
256 27.462642 10 C s 257 22.324066 10 C px
131 -19.394788 5 C px 159 -17.865066 6 C s
133 -17.467697 5 C pz 160 -17.479968 6 C px
Vector 84 Occ=0.000000D+00 E= 2.099563D-01
MO Center= -7.4D-01, 3.4D-01, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.094168 8 C s 130 -18.203211 5 C s
161 14.977344 6 C py 131 -10.971851 5 C px
43 10.665194 2 N s 200 8.028922 8 C py
101 -7.294412 4 C s 201 6.694569 8 C pz
259 -6.148376 10 C pz 160 -5.672968 6 C px
Vector 85 Occ=0.000000D+00 E= 2.208411D-01
MO Center= 4.6D-02, -9.3D-01, 9.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 21.537319 10 C s 257 16.379964 10 C px
259 13.667062 10 C pz 314 -11.916640 12 N s
161 11.633681 6 C py 200 10.903952 8 C py
103 -8.541283 4 C py 343 8.148606 13 O s
315 -7.681428 12 N px 159 -7.219742 6 C s
Vector 86 Occ=0.000000D+00 E= 2.336641D-01
MO Center= -2.3D-01, -6.7D-03, 5.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 36.884271 6 C s 101 -21.535699 4 C s
256 -13.931242 10 C s 198 -13.081472 8 C s
130 11.039971 5 C s 257 -9.872196 10 C px
200 -9.746435 8 C py 161 -9.461622 6 C py
102 -8.968750 4 C px 104 -8.105864 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.446036D-01
MO Center= -6.7D-01, 4.9D-01, -2.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 18.225406 10 C s 161 17.079139 6 C py
131 -13.680624 5 C px 133 -13.621482 5 C pz
101 -12.822634 4 C s 257 12.610275 10 C px
287 -12.642250 11 C py 200 12.083233 8 C py
314 -10.394410 12 N s 199 7.772843 8 C px
Vector 88 Occ=0.000000D+00 E= 2.461910D-01
MO Center= 1.9D-02, 1.0D+00, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -35.052949 6 C s 101 33.345210 4 C s
43 -16.433829 2 N s 131 13.888765 5 C px
133 13.163676 5 C pz 103 11.520755 4 C py
161 -9.688691 6 C py 102 8.052588 4 C px
160 7.899465 6 C px 287 6.930523 11 C py
Vector 89 Occ=0.000000D+00 E= 2.515248D-01
MO Center= -2.2D-01, -1.4D-01, -8.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 40.062644 6 C s 256 -27.309713 10 C s
101 -17.612419 4 C s 198 17.551435 8 C s
257 -16.315366 10 C px 200 -11.920686 8 C py
287 9.886690 11 C py 130 -9.423081 5 C s
132 9.463522 5 C py 259 -8.555736 10 C pz
Vector 90 Occ=0.000000D+00 E= 2.588698D-01
MO Center= -2.4D-01, 1.2D+00, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.247788 12 N s 132 -10.140137 5 C py
256 -9.751089 10 C s 159 9.192433 6 C s
101 -8.274275 4 C s 391 7.997705 15 H s
43 6.822186 2 N s 198 -6.378171 8 C s
285 -5.972368 11 C s 259 -5.731783 10 C pz
Vector 91 Occ=0.000000D+00 E= 2.673348D-01
MO Center= 1.6D+00, -8.1D-01, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.434001 8 C s 159 16.115117 6 C s
130 -14.993218 5 C s 101 -11.910369 4 C s
161 10.356971 6 C py 131 -10.181159 5 C px
133 -6.837421 5 C pz 259 -6.513345 10 C pz
317 6.367152 12 N pz 256 -6.205719 10 C s
Vector 92 Occ=0.000000D+00 E= 2.761196D-01
MO Center= -3.4D-01, 4.4D-01, -4.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -18.184389 10 C px 256 -17.598389 10 C s
101 17.243968 4 C s 161 -16.028296 6 C py
200 -15.281525 8 C py 133 14.814907 5 C pz
103 12.939182 4 C py 131 12.518038 5 C px
259 -11.246898 10 C pz 199 -9.144558 8 C px
Vector 93 Occ=0.000000D+00 E= 2.833136D-01
MO Center= 4.8D-02, 5.5D-01, -1.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.758464 10 C s 161 14.716810 6 C py
259 14.082795 10 C pz 314 -13.801541 12 N s
131 -12.028550 5 C px 103 -11.465825 4 C py
133 -9.841568 5 C pz 200 9.060867 8 C py
258 -8.429301 10 C py 285 7.595041 11 C s
Vector 94 Occ=0.000000D+00 E= 2.899914D-01
MO Center= 6.4D-01, -4.6D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 13.761693 8 C py 160 -11.951454 6 C px
103 -9.106788 4 C py 130 -7.864372 5 C s
258 -7.258022 10 C py 101 -7.139140 4 C s
257 6.513977 10 C px 43 6.434786 2 N s
256 6.388894 10 C s 132 6.105643 5 C py
Vector 95 Occ=0.000000D+00 E= 2.935509D-01
MO Center= -1.2D-01, 2.9D-01, 6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 24.290100 6 C py 130 -16.338248 5 C s
133 -15.106443 5 C pz 256 14.635940 10 C s
200 14.461375 8 C py 198 13.371796 8 C s
131 -12.925529 5 C px 160 -11.381324 6 C px
257 10.700368 10 C px 101 -9.979115 4 C s
Vector 96 Occ=0.000000D+00 E= 2.967258D-01
MO Center= 3.9D-01, -2.3D-01, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.160440 4 C pz 159 -8.811334 6 C s
101 6.356237 4 C s 160 5.241403 6 C px
43 5.105736 2 N s 162 4.921474 6 C pz
257 4.705376 10 C px 46 -4.619258 2 N pz
131 4.441768 5 C px 314 4.371960 12 N s
Vector 97 Occ=0.000000D+00 E= 3.007461D-01
MO Center= -5.1D-02, 6.6D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.965543 12 N s 159 6.803176 6 C s
198 -6.510608 8 C s 287 6.174735 11 C py
256 -6.032326 10 C s 130 5.621421 5 C s
200 -4.839906 8 C py 101 -4.582157 4 C s
43 -4.462156 2 N s 103 -4.018502 4 C py
Vector 98 Occ=0.000000D+00 E= 3.057622D-01
MO Center= -7.1D-01, 5.1D-01, -6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 27.760641 8 C s 101 23.243751 4 C s
159 -20.361579 6 C s 103 14.828910 4 C py
130 -14.350093 5 C s 102 11.411693 4 C px
45 -10.003291 2 N py 257 -8.856581 10 C px
72 8.109692 3 O s 44 -7.991477 2 N px
Vector 99 Occ=0.000000D+00 E= 3.112015D-01
MO Center= -1.6D-01, -3.4D-01, 3.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.236560 8 C s 130 -19.131465 5 C s
161 13.695217 6 C py 314 10.032899 12 N s
102 9.758363 4 C px 43 -8.663501 2 N s
200 8.607211 8 C py 159 -8.418401 6 C s
131 -7.192745 5 C px 101 6.784578 4 C s
Vector 100 Occ=0.000000D+00 E= 3.184758D-01
MO Center= 1.1D-01, 4.6D-02, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.284027 4 C s 159 -39.245804 6 C s
131 21.178454 5 C px 104 16.824026 4 C pz
161 -16.831425 6 C py 133 15.894110 5 C pz
103 11.703664 4 C py 160 10.399115 6 C px
287 8.530953 11 C py 198 8.329350 8 C s
Vector 101 Occ=0.000000D+00 E= 3.275846D-01
MO Center= 5.8D-01, -6.8D-01, 6.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.308997 8 C s 159 27.552007 6 C s
130 -22.541387 5 C s 101 -16.378585 4 C s
256 -14.882063 10 C s 160 -12.955377 6 C px
161 11.513120 6 C py 131 -11.256843 5 C px
132 10.569068 5 C py 257 -9.249127 10 C px
Vector 102 Occ=0.000000D+00 E= 3.361684D-01
MO Center= 5.1D-01, -1.0D-01, -4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.379935 6 C s 101 -12.543499 4 C s
198 12.420521 8 C s 130 -10.617079 5 C s
131 -10.640695 5 C px 161 8.171180 6 C py
103 -7.820670 4 C py 133 -6.653916 5 C pz
104 -6.566386 4 C pz 259 -6.211219 10 C pz
Vector 103 Occ=0.000000D+00 E= 3.389786D-01
MO Center= 1.4D-02, 7.7D-01, 5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.593590 6 C s 101 -8.686465 4 C s
287 -8.415597 11 C py 45 -8.126724 2 N py
288 7.172086 11 C pz 103 6.018438 4 C py
132 6.037008 5 C py 259 -6.003602 10 C pz
130 5.644954 5 C s 161 -5.560655 6 C py
Vector 104 Occ=0.000000D+00 E= 3.397319D-01
MO Center= 1.1D+00, -8.6D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.803217 6 C s 259 -8.035045 10 C pz
104 -7.903365 4 C pz 101 -7.627716 4 C s
288 7.634267 11 C pz 201 7.467211 8 C pz
317 6.131074 12 N pz 199 5.764431 8 C px
161 5.225676 6 C py 198 -4.998593 8 C s
Vector 105 Occ=0.000000D+00 E= 3.496902D-01
MO Center= -1.5D-01, -5.2D-01, 9.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 44.933813 6 C s 101 -25.649167 4 C s
256 -15.758856 10 C s 257 -15.644155 10 C px
103 -10.556316 4 C py 131 -10.494735 5 C px
132 10.266368 5 C py 102 -9.531087 4 C px
104 -9.315489 4 C pz 315 8.833365 12 N px
Vector 106 Occ=0.000000D+00 E= 3.562504D-01
MO Center= 7.6D-03, -1.7D+00, 5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.168252 6 C s 101 -17.343642 4 C s
257 -16.028954 10 C px 256 -14.483636 10 C s
198 13.957128 8 C s 104 -11.153736 4 C pz
130 -10.866267 5 C s 259 -8.075879 10 C pz
131 -7.981492 5 C px 288 7.913587 11 C pz
Vector 107 Occ=0.000000D+00 E= 3.624905D-01
MO Center= -2.9D-02, -6.6D-01, -6.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 31.984582 10 C s 257 25.135129 10 C px
200 21.238032 8 C py 259 19.932350 10 C pz
198 -18.934266 8 C s 103 -17.796313 4 C py
101 -14.361634 4 C s 161 14.032062 6 C py
199 13.339921 8 C px 201 10.935718 8 C pz
Vector 108 Occ=0.000000D+00 E= 3.768817D-01
MO Center= 1.8D-01, 7.2D-01, 1.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -14.049443 10 C s 43 13.918442 2 N s
101 11.965292 4 C s 257 -11.587133 10 C px
161 -11.410543 6 C py 200 -10.387701 8 C py
104 7.867329 4 C pz 201 -7.872470 8 C pz
133 7.812784 5 C pz 131 7.761512 5 C px
Vector 109 Occ=0.000000D+00 E= 3.807759D-01
MO Center= 2.1D-01, -9.4D-01, 4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.804947 8 C s 101 21.188078 4 C s
256 -15.172534 10 C s 159 -13.269168 6 C s
130 -12.088551 5 C s 104 11.716440 4 C pz
257 -11.768744 10 C px 133 10.790614 5 C pz
131 9.636621 5 C px 102 9.058802 4 C px
Vector 110 Occ=0.000000D+00 E= 3.853439D-01
MO Center= -2.9D-02, -8.7D-01, 9.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -25.570762 12 N s 198 24.142201 8 C s
43 17.427387 2 N s 130 -17.434264 5 C s
200 15.836141 8 C py 372 11.129398 14 O s
161 10.450736 6 C py 258 -10.500305 10 C py
159 -9.552095 6 C s 132 9.492540 5 C py
Vector 111 Occ=0.000000D+00 E= 3.870863D-01
MO Center= -2.5D-01, -4.1D-01, -5.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.052172 4 C s 161 -13.240472 6 C py
131 11.555728 5 C px 133 10.555441 5 C pz
256 -10.506508 10 C s 200 -8.768283 8 C py
159 -8.622231 6 C s 199 -7.704225 8 C px
103 7.510677 4 C py 257 -7.397397 10 C px
Vector 112 Occ=0.000000D+00 E= 3.951100D-01
MO Center= 3.0D-01, -5.0D-02, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 23.046064 12 N s 198 20.468712 8 C s
130 -14.806836 5 C s 256 -11.612999 10 C s
259 -11.478316 10 C pz 343 -11.418992 13 O s
258 6.049215 10 C py 199 -5.588280 8 C px
317 5.225257 12 N pz 285 -4.999127 11 C s
Vector 113 Occ=0.000000D+00 E= 4.020669D-01
MO Center= -3.4D-01, 8.3D-01, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.768465 2 N s 101 -14.500602 4 C s
14 -11.398078 1 O s 133 -9.063262 5 C pz
161 8.865623 6 C py 159 7.725129 6 C s
314 7.549522 12 N s 131 -7.475408 5 C px
287 -7.259115 11 C py 258 6.292689 10 C py
Vector 114 Occ=0.000000D+00 E= 4.163500D-01
MO Center= 1.4D-01, 6.5D-01, -1.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 45.493910 6 C s 43 29.103158 2 N s
101 -28.274841 4 C s 256 -27.066312 10 C s
314 26.172237 12 N s 200 -14.587271 8 C py
72 -11.711364 3 O s 259 -11.242745 10 C pz
103 -10.088262 4 C py 257 -9.324300 10 C px
Vector 115 Occ=0.000000D+00 E= 4.275883D-01
MO Center= 3.3D-01, 5.6D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.238119 6 C s 256 -10.833507 10 C s
101 -9.275878 4 C s 194 -8.030820 8 C s
257 -7.845033 10 C px 372 7.653196 14 O s
200 -6.386429 8 C py 72 -4.974422 3 O s
315 4.721279 12 N px 343 -4.418424 13 O s
Vector 116 Occ=0.000000D+00 E= 4.325688D-01
MO Center= 1.5D-01, -4.5D-01, 9.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.814423 6 C s 101 -18.459280 4 C s
131 -11.560083 5 C px 281 -9.630858 11 C s
103 -8.584346 4 C py 133 -8.525554 5 C pz
256 -8.168901 10 C s 198 7.544403 8 C s
372 -7.531433 14 O s 161 6.755715 6 C py
Vector 117 Occ=0.000000D+00 E= 4.423614D-01
MO Center= 1.3D-01, 5.4D-01, 5.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.717709 6 C s 198 7.720224 8 C s
281 7.710825 11 C s 126 7.105206 5 C s
155 -5.887748 6 C s 101 -5.159103 4 C s
343 4.527380 13 O s 288 4.267817 11 C pz
104 -4.124859 4 C pz 259 -4.027376 10 C pz
Vector 118 Occ=0.000000D+00 E= 4.712995D-01
MO Center= 3.9D-01, 6.7D-01, 4.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.663441 2 N s 252 13.584059 10 C s
256 11.294548 10 C s 198 -10.746296 8 C s
97 -9.227759 4 C s 257 8.924609 10 C px
14 -8.172805 1 O s 200 7.998557 8 C py
199 7.124967 8 C px 126 -6.501722 5 C s
Vector 119 Occ=0.000000D+00 E= 4.840197D-01
MO Center= -4.7D-02, 1.1D+00, -3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.907412 3 O s 14 -13.683727 1 O s
45 -12.083776 2 N py 198 10.958805 8 C s
101 10.163611 4 C s 103 9.401915 4 C py
314 -9.088479 12 N s 257 -8.626418 10 C px
46 -7.799407 2 N pz 252 -7.387684 10 C s
Vector 120 Occ=0.000000D+00 E= 4.891570D-01
MO Center= -1.6D-01, -2.7D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 18.209387 13 O s 159 -14.495558 6 C s
72 12.274874 3 O s 314 -12.114529 12 N s
372 -10.600306 14 O s 317 -10.533376 12 N pz
315 -10.274770 12 N px 43 -9.580107 2 N s
101 8.294922 4 C s 256 8.262649 10 C s
Vector 121 Occ=0.000000D+00 E= 5.011238D-01
MO Center= -1.7D-02, 6.8D-01, 4.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.170165 3 O s 45 -13.684236 2 N py
343 -13.546640 13 O s 103 13.111613 4 C py
14 -11.952868 1 O s 101 9.768913 4 C s
259 -9.566981 10 C pz 256 -9.511342 10 C s
372 9.472366 14 O s 317 8.841876 12 N pz
Vector 122 Occ=0.000000D+00 E= 5.043956D-01
MO Center= 2.0D-01, -7.4D-02, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.957454 6 C s 161 -8.261765 6 C py
198 -8.242696 8 C s 256 -7.939844 10 C s
314 7.968729 12 N s 372 -7.872481 14 O s
101 -6.515828 4 C s 43 5.887532 2 N s
200 -5.473407 8 C py 72 -5.442173 3 O s
Vector 123 Occ=0.000000D+00 E= 5.143130D-01
MO Center= -4.6D-01, -3.5D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.168195 6 C s 198 16.854715 8 C s
372 16.057555 14 O s 130 -14.076056 5 C s
101 -12.548522 4 C s 256 -11.460769 10 C s
131 -9.638450 5 C px 257 -9.436186 10 C px
317 9.416694 12 N pz 315 9.137067 12 N px
Vector 124 Occ=0.000000D+00 E= 5.172117D-01
MO Center= 2.5D-01, 8.8D-01, 3.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.693179 6 C s 103 -11.490407 4 C py
72 -11.012246 3 O s 101 -10.251105 4 C s
45 10.110671 2 N py 343 8.863299 13 O s
314 -8.688183 12 N s 14 7.844025 1 O s
259 7.457545 10 C pz 198 -6.986058 8 C s
Vector 125 Occ=0.000000D+00 E= 5.378633D-01
MO Center= 2.6D-02, 2.3D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.616162 10 C s 257 18.122992 10 C px
198 -16.467357 8 C s 159 -14.158157 6 C s
259 12.636671 10 C pz 343 10.664430 13 O s
126 -10.132873 5 C s 200 9.984004 8 C py
161 9.649065 6 C py 281 8.330917 11 C s
Vector 126 Occ=0.000000D+00 E= 5.407090D-01
MO Center= -3.0D-01, 7.8D-02, -1.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.816019 8 C s 159 -14.536962 6 C s
130 -13.138371 5 C s 14 -11.798529 1 O s
101 11.320160 4 C s 45 -10.498001 2 N py
155 9.459454 6 C s 281 9.480306 11 C s
43 8.986429 2 N s 72 7.806331 3 O s
Vector 127 Occ=0.000000D+00 E= 5.449295D-01
MO Center= 1.8D-01, 3.2D-01, 1.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.740514 2 N s 72 -8.936172 3 O s
198 -8.729829 8 C s 103 -7.063621 4 C py
372 -6.498562 14 O s 101 -6.220639 4 C s
314 5.939476 12 N s 252 -5.849111 10 C s
257 5.866739 10 C px 130 5.440168 5 C s
Vector 128 Occ=0.000000D+00 E= 5.563699D-01
MO Center= 3.4D-01, 5.0D-01, 2.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.098995 6 C s 97 11.734811 4 C s
43 -10.206626 2 N s 161 -8.921561 6 C py
256 -8.951047 10 C s 126 -8.479887 5 C s
257 -8.386326 10 C px 372 8.171890 14 O s
252 7.797571 10 C s 200 -6.790697 8 C py
Vector 129 Occ=0.000000D+00 E= 5.590324D-01
MO Center= -3.4D-01, -7.7D-02, -4.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 26.278402 8 C s 130 -21.389602 5 C s
43 13.728106 2 N s 161 13.087831 6 C py
343 -10.545315 13 O s 372 9.742194 14 O s
317 9.317554 12 N pz 14 -9.136545 1 O s
200 9.026880 8 C py 131 -7.420979 5 C px
Vector 130 Occ=0.000000D+00 E= 5.714134D-01
MO Center= 5.5D-01, 8.9D-01, 7.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.502911 10 C s 161 9.410965 6 C py
257 7.697951 10 C px 200 7.544028 8 C py
259 6.733555 10 C pz 199 6.496607 8 C px
133 -6.410018 5 C pz 287 -6.105256 11 C py
159 -5.606986 6 C s 160 -5.226591 6 C px
Vector 131 Occ=0.000000D+00 E= 5.877769D-01
MO Center= -1.9D-01, 8.0D-01, 2.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.280406 6 C s 43 12.000897 2 N s
256 -8.213962 10 C s 97 -6.913165 4 C s
103 -6.511596 4 C py 132 6.436716 5 C py
14 -6.134825 1 O s 257 -5.643402 10 C px
101 -5.135977 4 C s 252 -5.100354 10 C s
Vector 132 Occ=0.000000D+00 E= 5.927402D-01
MO Center= 8.0D-01, 1.1D-01, 4.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.681193 6 C s 101 -7.926740 4 C s
256 -6.551507 10 C s 200 -5.286872 8 C py
343 4.772754 13 O s 372 -3.954504 14 O s
162 -3.772679 6 C pz 315 -3.572461 12 N px
390 3.035374 15 H s 104 -2.926480 4 C pz
Vector 133 Occ=0.000000D+00 E= 6.051869D-01
MO Center= 4.1D-01, 4.2D-01, 6.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.385461 12 N s 194 9.285308 8 C s
132 -8.216404 5 C py 343 -8.146037 13 O s
126 -7.786278 5 C s 72 7.427917 3 O s
258 7.222029 10 C py 155 -6.919560 6 C s
159 -6.399246 6 C s 198 -6.347908 8 C s
Vector 134 Occ=0.000000D+00 E= 6.183933D-01
MO Center= 4.5D-01, 1.3D-01, 2.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.917409 6 C s 194 10.973272 8 C s
101 -10.907242 4 C s 314 10.818756 12 N s
43 10.246021 2 N s 256 -8.732823 10 C s
343 -6.440152 13 O s 155 -6.173638 6 C s
259 -6.170589 10 C pz 252 -5.594970 10 C s
Vector 135 Occ=0.000000D+00 E= 6.300368D-01
MO Center= 6.5D-01, 8.4D-01, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.493451 5 C s 314 -8.457645 12 N s
198 -7.979381 8 C s 160 5.801960 6 C px
343 5.629603 13 O s 259 4.360090 10 C pz
101 4.146648 4 C s 97 3.993524 4 C s
161 -3.890340 6 C py 317 -3.856626 12 N pz
Vector 136 Occ=0.000000D+00 E= 6.443639D-01
MO Center= 9.4D-01, 1.1D+00, 1.0D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.852050 6 C s 101 -16.394739 4 C s
132 10.403975 5 C py 160 -8.978426 6 C px
155 -8.685710 6 C s 162 -8.520199 6 C pz
256 -8.218506 10 C s 102 -7.837861 4 C px
103 -7.643000 4 C py 104 -7.349958 4 C pz
Vector 137 Occ=0.000000D+00 E= 6.554848D-01
MO Center= 1.2D-01, -1.3D-02, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.927969 12 N s 252 -8.993715 10 C s
256 -6.833228 10 C s 343 -6.669394 13 O s
132 -6.065355 5 C py 103 5.427577 4 C py
97 -4.897519 4 C s 131 4.333375 5 C px
254 4.049849 10 C py 101 3.852228 4 C s
Vector 138 Occ=0.000000D+00 E= 6.663736D-01
MO Center= 1.2D+00, 9.8D-02, 8.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.091758 8 C s 194 9.499305 8 C s
43 9.372755 2 N s 281 9.247218 11 C s
126 8.752522 5 C s 130 -8.019211 5 C s
159 -7.385429 6 C s 155 -6.763539 6 C s
101 6.449670 4 C s 227 -6.372541 9 O s
Vector 139 Occ=0.000000D+00 E= 6.748660D-01
MO Center= 1.9D-01, 9.4D-01, 1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.864060 4 C s 198 16.575121 8 C s
43 -15.093664 2 N s 130 -10.201443 5 C s
281 -8.723537 11 C s 287 6.706284 11 C py
155 -5.656615 6 C s 314 5.401555 12 N s
14 5.055181 1 O s 283 -4.662861 11 C py
Vector 140 Occ=0.000000D+00 E= 6.963684D-01
MO Center= 3.2D-01, 2.4D-01, 5.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.915241 8 C s 252 -10.661021 10 C s
281 9.478825 11 C s 161 -8.938152 6 C py
126 -8.718342 5 C s 198 -7.758095 8 C s
131 6.360831 5 C px 130 6.246002 5 C s
101 6.067397 4 C s 256 -5.537308 10 C s
Vector 141 Occ=0.000000D+00 E= 7.114410D-01
MO Center= 6.1D-02, 6.4D-01, 3.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.161059 6 C s 101 -16.404078 4 C s
194 -10.878453 8 C s 131 -8.523680 5 C px
97 8.196031 4 C s 126 -7.781328 5 C s
130 -7.400401 5 C s 160 -7.199326 6 C px
161 6.925160 6 C py 198 6.870004 8 C s
Vector 142 Occ=0.000000D+00 E= 7.155767D-01
MO Center= 1.0D-01, -2.1D-02, 4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.201437 5 C s 97 -11.823483 4 C s
252 -11.589398 10 C s 155 -9.236457 6 C s
101 -8.926109 4 C s 161 7.905311 6 C py
281 7.644527 11 C s 194 7.425018 8 C s
256 6.801264 10 C s 131 -6.261608 5 C px
Vector 143 Occ=0.000000D+00 E= 7.280921D-01
MO Center= 3.2D-01, 2.1D-01, 2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.834582 10 C s 256 14.831581 10 C s
281 -11.105116 11 C s 198 -10.881474 8 C s
314 -10.518060 12 N s 159 -9.809308 6 C s
257 7.205774 10 C px 155 -6.537484 6 C s
259 6.525522 10 C pz 196 6.312972 8 C py
Vector 144 Occ=0.000000D+00 E= 7.458743D-01
MO Center= -3.4D-01, -6.6D-01, 1.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.410333 10 C s 198 -12.658980 8 C s
97 11.442511 4 C s 310 9.995692 12 N s
159 -9.647243 6 C s 257 9.049503 10 C px
281 -8.822345 11 C s 259 7.908314 10 C pz
130 7.542083 5 C s 314 -6.761530 12 N s
Vector 145 Occ=0.000000D+00 E= 7.525858D-01
MO Center= 1.4D-01, 8.8D-01, 8.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.729171 6 C s 39 -9.717584 2 N s
101 -8.415821 4 C s 198 7.114634 8 C s
155 -6.887427 6 C s 126 6.623281 5 C s
281 6.335255 11 C s 130 -5.837012 5 C s
310 -5.649529 12 N s 131 -5.213470 5 C px
Vector 146 Occ=0.000000D+00 E= 7.761380D-01
MO Center= 1.4D-01, 8.1D-02, 3.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.942078 8 C s 314 5.497302 12 N s
281 -5.330181 11 C s 310 -5.076027 12 N s
39 -4.875995 2 N s 227 -4.325871 9 O s
126 3.717906 5 C s 256 -2.746603 10 C s
128 -2.601439 5 C py 99 -2.570685 4 C py
Vector 147 Occ=0.000000D+00 E= 7.789904D-01
MO Center= 8.3D-03, 3.7D-01, 3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 23.831155 11 C s 97 -14.347417 4 C s
155 -9.322244 6 C s 252 -9.205360 10 C s
257 8.235051 10 C px 159 -6.909371 6 C s
256 6.908961 10 C s 99 6.863399 4 C py
43 6.034747 2 N s 194 5.546382 8 C s
Vector 148 Occ=0.000000D+00 E= 7.964991D-01
MO Center= -1.3D-01, 1.1D-02, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.121913 10 C s 283 12.894579 11 C py
99 9.933632 4 C py 198 8.746980 8 C s
97 -7.868157 4 C s 253 -6.744247 10 C px
257 -5.266235 10 C px 282 -5.231510 11 C px
126 -5.117581 5 C s 196 -4.904013 8 C py
Vector 149 Occ=0.000000D+00 E= 8.068510D-01
MO Center= 7.9D-01, -9.0D-03, 4.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.304389 6 C s 198 10.001190 8 C s
97 -9.373380 4 C s 253 -9.328626 10 C px
101 -8.925130 4 C s 283 8.899379 11 C py
130 -8.818630 5 C s 161 6.886492 6 C py
195 -6.919319 8 C px 281 6.568628 11 C s
Vector 150 Occ=0.000000D+00 E= 8.364585D-01
MO Center= -7.1D-01, 1.9D+00, -1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.641888 6 C s 198 -7.874353 8 C s
101 -7.785894 4 C s 102 -6.663754 4 C px
130 4.957423 5 C s 44 4.343719 2 N px
43 3.761151 2 N s 161 -3.302194 6 C py
286 2.487917 11 C px 283 2.465370 11 C py
Vector 151 Occ=0.000000D+00 E= 8.459721D-01
MO Center= 2.4D-01, -9.1D-01, 3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.155105 4 C s 198 10.045104 8 C s
256 -9.387187 10 C s 257 -8.138578 10 C px
103 7.750748 4 C py 314 6.438623 12 N s
131 6.311405 5 C px 133 6.009742 5 C pz
161 -5.720002 6 C py 200 -5.738121 8 C py
Vector 152 Occ=0.000000D+00 E= 8.511866D-01
MO Center= 1.6D-01, -1.0D+00, 2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.790072 6 C s 198 -8.245517 8 C s
101 -7.416192 4 C s 252 -6.034189 10 C s
130 5.957598 5 C s 254 -5.318374 10 C py
196 4.633883 8 C py 227 4.647100 9 O s
104 -4.580989 4 C pz 281 4.509838 11 C s
Vector 153 Occ=0.000000D+00 E= 8.790476D-01
MO Center= -2.5D-01, -5.4D-01, 1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.277535 4 C s 39 -6.420842 2 N s
159 6.246711 6 C s 310 6.256489 12 N s
252 -6.181833 10 C s 314 -5.876857 12 N s
254 4.385210 10 C py 312 4.293220 12 N py
101 -4.162624 4 C s 281 -4.062271 11 C s
Vector 154 Occ=0.000000D+00 E= 8.836188D-01
MO Center= -5.0D-01, 1.1D+00, -6.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.235459 6 C s 43 14.304241 2 N s
101 -10.876951 4 C s 97 10.009151 4 C s
314 8.293530 12 N s 256 -7.603954 10 C s
14 -5.595715 1 O s 281 -5.533123 11 C s
126 -4.648632 5 C s 252 4.618011 10 C s
Vector 155 Occ=0.000000D+00 E= 8.938868D-01
MO Center= 3.9D-01, 1.3D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.366667 11 C s 126 9.582946 5 C s
97 -9.482598 4 C s 159 -9.177360 6 C s
314 -7.915498 12 N s 101 7.693921 4 C s
194 7.720696 8 C s 155 -7.447272 6 C s
160 4.450847 6 C px 128 -4.354398 5 C py
Vector 156 Occ=0.000000D+00 E= 9.055034D-01
MO Center= 2.5D-01, -2.4D-01, 3.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.900562 12 N s 159 5.853320 6 C s
155 -5.722925 6 C s 126 5.455633 5 C s
196 4.721971 8 C py 256 -4.414950 10 C s
39 -4.316100 2 N s 223 4.042764 9 O s
372 -3.801186 14 O s 343 -3.371531 13 O s
Vector 157 Occ=0.000000D+00 E= 9.412589D-01
MO Center= 2.1D-01, 6.9D-01, 4.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.340487 4 C s 39 -7.663002 2 N s
252 -6.492348 10 C s 283 -6.114213 11 C py
281 -5.573360 11 C s 310 5.431238 12 N s
43 -4.548822 2 N s 100 -3.926213 4 C pz
101 -3.304489 4 C s 129 2.765857 5 C pz
Vector 158 Occ=0.000000D+00 E= 9.592856D-01
MO Center= 5.2D-01, -2.2D-01, 6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 19.040426 6 C s 126 -17.299093 5 C s
252 17.028471 10 C s 281 -15.599887 11 C s
194 -10.025392 8 C s 97 9.734717 4 C s
128 7.727097 5 C py 156 -7.435899 6 C px
195 6.072272 8 C px 254 5.800740 10 C py
Vector 159 Occ=0.000000D+00 E= 9.743347D-01
MO Center= 3.6D-01, 8.5D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.145484 10 C s 155 6.027689 6 C s
126 -5.002793 5 C s 283 4.137435 11 C py
196 -3.695251 8 C py 72 -3.287457 3 O s
194 -3.152628 8 C s 310 -3.116407 12 N s
253 -2.961023 10 C px 14 2.818478 1 O s
Vector 160 Occ=0.000000D+00 E= 9.808188D-01
MO Center= 2.0D-01, -2.3D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -15.744638 11 C s 155 14.355256 6 C s
126 -11.792014 5 C s 252 11.224516 10 C s
39 9.349683 2 N s 254 8.486101 10 C py
159 8.251968 6 C s 194 -7.972963 8 C s
100 6.822006 4 C pz 128 6.820257 5 C py
Vector 161 Occ=0.000000D+00 E= 9.930803D-01
MO Center= 1.1D-01, 6.8D-01, 2.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.254432 6 C s 198 4.292371 8 C s
256 -4.139405 10 C s 253 -3.892198 10 C px
155 3.684727 6 C s 97 3.620445 4 C s
310 3.511685 12 N s 195 -3.105100 8 C px
259 -3.104422 10 C pz 343 -3.056510 13 O s
Vector 162 Occ=0.000000D+00 E= 1.034310D+00
MO Center= 3.6D-02, 7.1D-01, -2.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.623240 4 C pz 68 3.141658 3 O s
43 3.055950 2 N s 99 -2.876516 4 C py
281 -2.826983 11 C s 252 -2.775644 10 C s
41 -2.732405 2 N py 10 2.663809 1 O s
314 2.412510 12 N s 42 2.373555 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.045051D+00
MO Center= -4.7D-02, -1.7D+00, 6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.563340 12 N s 343 -5.227358 13 O s
281 4.339566 11 C s 126 4.037973 5 C s
372 -3.057285 14 O s 254 -2.777334 10 C py
312 -2.609209 12 N py 342 2.558439 13 O pz
159 -2.541995 6 C s 198 2.381894 8 C s
Vector 164 Occ=0.000000D+00 E= 1.054954D+00
MO Center= 3.4D-01, 2.4D-01, 1.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.462091 5 C s 155 -4.944830 6 C s
252 -4.841594 10 C s 198 -3.849373 8 C s
227 3.557527 9 O s 195 -3.411680 8 C px
100 -3.376188 4 C pz 156 2.757605 6 C px
256 2.652507 10 C s 223 2.581347 9 O s
Vector 165 Occ=0.000000D+00 E= 1.060076D+00
MO Center= -5.8D-01, 3.2D-01, -6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.492873 6 C s 256 -6.494821 10 C s
281 5.833593 11 C s 257 -5.071468 10 C px
200 -4.760320 8 C py 252 -3.901746 10 C s
198 3.707451 8 C s 101 -3.612449 4 C s
254 -3.489997 10 C py 199 -3.111369 8 C px
Vector 166 Occ=0.000000D+00 E= 1.070477D+00
MO Center= -3.1D-01, 7.1D-01, -5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.003857 10 C s 198 6.403016 8 C s
159 -5.620734 6 C s 194 5.148313 8 C s
101 5.103634 4 C s 253 -4.425878 10 C px
97 -4.081971 4 C s 130 -4.091414 5 C s
283 4.026498 11 C py 281 -3.645783 11 C s
Vector 167 Occ=0.000000D+00 E= 1.076610D+00
MO Center= -3.3D-01, 1.3D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.741959 4 C s 159 -11.922006 6 C s
133 8.984138 5 C pz 131 8.853840 5 C px
103 8.680486 4 C py 161 -8.626220 6 C py
281 -8.234661 11 C s 256 -7.833443 10 C s
252 7.551122 10 C s 314 6.589584 12 N s
Vector 168 Occ=0.000000D+00 E= 1.083281D+00
MO Center= -1.9D-01, 7.3D-02, 1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.701513 2 N s 159 9.259014 6 C s
72 -7.864634 3 O s 101 -6.942252 4 C s
97 5.026705 4 C s 314 4.992468 12 N s
39 4.914588 2 N s 343 -4.882544 13 O s
99 -4.385535 4 C py 310 3.720915 12 N s
Vector 169 Occ=0.000000D+00 E= 1.085539D+00
MO Center= 3.1D-01, 2.1D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.178086 2 N s 101 -6.627113 4 C s
159 6.240060 6 C s 281 -5.980413 11 C s
99 -4.654990 4 C py 72 -4.616920 3 O s
43 4.153450 2 N s 372 -4.035282 14 O s
131 -3.992955 5 C px 194 3.737612 8 C s
Vector 170 Occ=0.000000D+00 E= 1.092867D+00
MO Center= 1.2D-01, 2.9D-01, -2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.363369 4 C s 281 -8.339139 11 C s
126 -7.080380 5 C s 159 -5.143516 6 C s
101 4.986047 4 C s 99 -4.509579 4 C py
43 -4.107753 2 N s 155 4.119690 6 C s
128 3.965080 5 C py 14 3.030055 1 O s
Vector 171 Occ=0.000000D+00 E= 1.098844D+00
MO Center= 4.2D-01, -3.0D-01, -6.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.153571 10 C s 97 5.971763 4 C s
257 5.522045 10 C px 199 4.989138 8 C px
281 -4.946012 11 C s 161 4.881378 6 C py
259 4.616480 10 C pz 198 -4.465092 8 C s
99 -4.019145 4 C py 101 -3.577760 4 C s
Vector 172 Occ=0.000000D+00 E= 1.110561D+00
MO Center= 6.1D-01, -4.6D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.662196 8 C s 43 -8.707325 2 N s
14 7.097743 1 O s 200 -5.997238 8 C py
252 -5.980523 10 C s 101 5.223123 4 C s
198 -5.148259 8 C s 372 -5.150368 14 O s
103 4.662638 4 C py 130 4.495266 5 C s
Vector 173 Occ=0.000000D+00 E= 1.119338D+00
MO Center= -8.5D-01, 1.2D+00, -1.1D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.108297 6 C s 101 -7.194993 4 C s
97 -5.565035 4 C s 281 5.149123 11 C s
198 -4.700647 8 C s 104 -4.347726 4 C pz
131 -4.026946 5 C px 314 -3.967656 12 N s
72 -3.298382 3 O s 103 -3.097759 4 C py
Vector 174 Occ=0.000000D+00 E= 1.120973D+00
MO Center= -5.2D-03, -8.4D-02, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.315126 6 C s 97 10.989108 4 C s
194 -9.695311 8 C s 198 8.259911 8 C s
101 -7.648260 4 C s 252 7.267683 10 C s
126 -6.618665 5 C s 130 -4.907819 5 C s
256 -4.520706 10 C s 131 -4.169052 5 C px
Vector 175 Occ=0.000000D+00 E= 1.132713D+00
MO Center= -2.5D-01, 2.7D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.473281 12 N s 126 -5.585455 5 C s
155 4.982135 6 C s 372 -4.838584 14 O s
43 -4.568835 2 N s 194 -4.539105 8 C s
343 -4.401208 13 O s 101 4.024301 4 C s
159 -3.932651 6 C s 161 -3.932484 6 C py
Vector 176 Occ=0.000000D+00 E= 1.145091D+00
MO Center= 8.7D-02, 5.3D-02, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.223077 8 C s 14 -9.554312 1 O s
194 8.036557 8 C s 281 7.677493 11 C s
343 -7.456413 13 O s 256 -6.618888 10 C s
97 -6.287139 4 C s 101 6.104188 4 C s
130 -5.764751 5 C s 372 5.100347 14 O s
Vector 177 Occ=0.000000D+00 E= 1.152114D+00
MO Center= 2.3D-01, -7.8D-01, 7.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.728154 5 C s 252 -8.223337 10 C s
72 4.791044 3 O s 101 -4.564262 4 C s
194 4.316982 8 C s 128 -3.988711 5 C py
159 3.832473 6 C s 14 -3.314943 1 O s
133 -2.966890 5 C pz 254 -2.794537 10 C py
Vector 178 Occ=0.000000D+00 E= 1.157967D+00
MO Center= -3.3D-01, -4.8D-01, 6.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -9.810276 8 C s 372 -9.104754 14 O s
130 9.035689 5 C s 281 8.905621 11 C s
343 8.569003 13 O s 14 -7.437320 1 O s
126 -5.816174 5 C s 161 -5.801469 6 C py
315 -5.584444 12 N px 317 -5.513324 12 N pz
Vector 179 Occ=0.000000D+00 E= 1.163546D+00
MO Center= -2.6D-01, 5.4D-01, -2.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.639083 6 C s 126 9.823080 5 C s
198 9.013228 8 C s 43 7.733587 2 N s
130 -6.727842 5 C s 101 6.079387 4 C s
281 -6.109168 11 C s 72 -5.922755 3 O s
97 -5.662792 4 C s 372 -5.048588 14 O s
Vector 180 Occ=0.000000D+00 E= 1.175475D+00
MO Center= -5.9D-02, -1.0D+00, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.727122 4 C s 159 -14.346566 6 C s
198 12.555937 8 C s 314 -12.471128 12 N s
252 -7.611128 10 C s 130 -6.676101 5 C s
343 6.481917 13 O s 43 -6.155002 2 N s
133 5.517597 5 C pz 281 4.847632 11 C s
Vector 181 Occ=0.000000D+00 E= 1.178432D+00
MO Center= -2.2D-01, 1.2D+00, -3.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.831091 2 N s 159 11.169147 6 C s
72 -9.411275 3 O s 101 -8.691261 4 C s
130 -7.523749 5 C s 126 -7.447611 5 C s
103 -7.370005 4 C py 194 -7.343745 8 C s
97 7.116490 4 C s 198 6.336661 8 C s
Vector 182 Occ=0.000000D+00 E= 1.189806D+00
MO Center= 4.4D-01, -8.9D-01, 3.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -7.508214 10 C s 257 -7.175005 10 C px
159 7.034059 6 C s 126 -5.354605 5 C s
198 4.926344 8 C s 201 -4.798548 8 C pz
14 -4.470984 1 O s 200 -4.421528 8 C py
45 -3.809044 2 N py 281 -3.588942 11 C s
Vector 183 Occ=0.000000D+00 E= 1.203568D+00
MO Center= 1.2D+00, -6.1D-01, 7.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.198296 6 C s 256 -14.333638 10 C s
200 -10.268744 8 C py 257 -9.153277 10 C px
201 -6.076145 8 C pz 199 -5.568602 8 C px
161 -5.337117 6 C py 101 -5.264439 4 C s
72 -5.025259 3 O s 155 -5.026680 6 C s
Vector 184 Occ=0.000000D+00 E= 1.208064D+00
MO Center= 6.5D-02, -4.7D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.695762 12 N s 252 11.301020 10 C s
256 -11.180381 10 C s 194 -8.172251 8 C s
200 -8.171961 8 C py 101 7.587739 4 C s
155 7.299718 6 C s 257 -7.152277 10 C px
368 6.967845 14 O s 259 -6.785636 10 C pz
Vector 185 Occ=0.000000D+00 E= 1.210386D+00
MO Center= 5.0D-01, 6.1D-02, 5.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.087975 8 C s 281 9.630561 11 C s
256 7.510742 10 C s 198 -7.086882 8 C s
126 -6.654695 5 C s 99 6.312739 4 C py
223 -6.000804 9 O s 257 5.782405 10 C px
97 -5.509363 4 C s 200 5.321213 8 C py
Vector 186 Occ=0.000000D+00 E= 1.217019D+00
MO Center= 3.7D-02, 6.5D-01, -8.3D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -10.594016 8 C s 97 10.080499 4 C s
155 8.496003 6 C s 256 6.581138 10 C s
159 -6.478902 6 C s 257 5.613958 10 C px
200 5.370986 8 C py 14 4.757143 1 O s
161 4.730792 6 C py 130 -4.243182 5 C s
Vector 187 Occ=0.000000D+00 E= 1.230756D+00
MO Center= 2.9D-02, 8.3D-01, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.655239 4 C s 159 8.477252 6 C s
198 8.062840 8 C s 281 -6.761538 11 C s
256 -6.271171 10 C s 126 5.856628 5 C s
283 -4.810202 11 C py 72 -4.410456 3 O s
130 -4.397301 5 C s 194 -4.205300 8 C s
Vector 188 Occ=0.000000D+00 E= 1.236031D+00
MO Center= 1.5D-01, -1.2D-01, 3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.815812 1 O s 45 6.137582 2 N py
198 -6.108338 8 C s 72 -5.546366 3 O s
195 5.134808 8 C px 256 5.098201 10 C s
314 -5.090368 12 N s 223 -4.791510 9 O s
252 4.797550 10 C s 155 4.523577 6 C s
Vector 189 Occ=0.000000D+00 E= 1.247617D+00
MO Center= -1.5D-01, 3.1D-02, 1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.358225 8 C s 159 -12.977516 6 C s
72 11.001958 3 O s 283 10.273095 11 C py
130 -9.911652 5 C s 314 -9.249555 12 N s
161 9.072220 6 C py 194 -8.930495 8 C s
252 8.935504 10 C s 14 -8.749844 1 O s
Vector 190 Occ=0.000000D+00 E= 1.260317D+00
MO Center= 9.0D-02, 5.2D-01, 4.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.123350 5 C s 155 -16.293300 6 C s
281 14.092270 11 C s 43 -12.633735 2 N s
252 -8.785431 10 C s 128 -5.797514 5 C py
14 5.599400 1 O s 198 4.724601 8 C s
72 4.134732 3 O s 194 4.083712 8 C s
Vector 191 Occ=0.000000D+00 E= 1.272192D+00
MO Center= 9.8D-03, 3.1D-01, 1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.093984 13 O s 194 -7.180316 8 C s
126 -7.080574 5 C s 155 5.989960 6 C s
198 -5.968099 8 C s 372 -5.894271 14 O s
14 5.802325 1 O s 43 -5.284708 2 N s
252 5.187078 10 C s 317 -4.679409 12 N pz
Vector 192 Occ=0.000000D+00 E= 1.282367D+00
MO Center= -7.8D-01, -8.4D-01, -5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.664736 14 O s 343 -13.080304 13 O s
317 10.579459 12 N pz 315 9.842775 12 N px
10 -9.557708 1 O s 159 8.902392 6 C s
368 -8.308329 14 O s 14 8.210494 1 O s
259 -8.182938 10 C pz 256 -7.833878 10 C s
Vector 193 Occ=0.000000D+00 E= 1.294275D+00
MO Center= -6.7D-02, 1.4D+00, -3.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 17.220862 10 C s 72 -13.192013 3 O s
45 8.983641 2 N py 68 8.976129 3 O s
14 7.559386 1 O s 103 -7.134134 4 C py
343 6.880464 13 O s 314 -6.554754 12 N s
97 6.505753 4 C s 281 -6.116659 11 C s
Vector 194 Occ=0.000000D+00 E= 1.297229D+00
MO Center= -1.2D-01, -7.5D-01, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.207198 12 N s 43 9.242269 2 N s
343 -7.676352 13 O s 159 7.274697 6 C s
256 -6.395947 10 C s 339 6.053856 13 O s
101 -5.282659 4 C s 310 -4.922326 12 N s
259 -4.708736 10 C pz 68 4.265586 3 O s
Vector 195 Occ=0.000000D+00 E= 1.312227D+00
MO Center= 1.6D-01, -1.2D-01, 1.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 20.178124 11 C s 97 -16.810985 4 C s
252 -15.860149 10 C s 155 -13.179168 6 C s
72 -10.602500 3 O s 195 -10.453540 8 C px
126 10.324604 5 C s 314 9.034768 12 N s
223 8.937344 9 O s 343 -8.486128 13 O s
Vector 196 Occ=0.000000D+00 E= 1.323690D+00
MO Center= 1.2D-01, 4.7D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.938404 6 C s 155 -8.805130 6 C s
101 -8.136907 4 C s 43 7.837297 2 N s
314 7.697731 12 N s 72 -6.381712 3 O s
281 -6.386370 11 C s 194 6.039396 8 C s
97 -5.894979 4 C s 256 -4.693627 10 C s
Vector 197 Occ=0.000000D+00 E= 1.334399D+00
MO Center= -1.4D-01, -5.5D-01, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.061604 8 C s 126 13.671333 5 C s
97 -12.263526 4 C s 130 -11.971218 5 C s
252 10.881834 10 C s 372 10.590788 14 O s
43 10.184721 2 N s 256 -9.032947 10 C s
159 8.732217 6 C s 343 -8.471438 13 O s
Vector 198 Occ=0.000000D+00 E= 1.339517D+00
MO Center= 3.8D-01, 5.4D-01, 3.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.865286 11 C s 126 -7.806496 5 C s
194 -6.708395 8 C s 372 5.743630 14 O s
198 5.616430 8 C s 223 5.337016 9 O s
343 -4.165852 13 O s 196 4.033684 8 C py
317 3.919481 12 N pz 130 -3.873464 5 C s
Vector 199 Occ=0.000000D+00 E= 1.344286D+00
MO Center= 1.9D-01, 4.9D-01, 2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 11.955666 13 O s 256 11.067826 10 C s
72 -10.358769 3 O s 101 -9.728909 4 C s
103 -9.335183 4 C py 257 9.214942 10 C px
161 8.659176 6 C py 259 8.546611 10 C pz
372 -8.076780 14 O s 194 -7.762139 8 C s
Vector 200 Occ=0.000000D+00 E= 1.366172D+00
MO Center= 8.4D-03, 1.5D-01, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -20.904564 11 C s 97 19.678235 4 C s
99 -9.100792 4 C py 314 9.119703 12 N s
283 -7.201363 11 C py 343 -6.585423 13 O s
198 5.401799 8 C s 252 5.312193 10 C s
339 5.089354 13 O s 161 5.017209 6 C py
Vector 201 Occ=0.000000D+00 E= 1.376670D+00
MO Center= 1.5D-01, 4.6D-01, 1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.520707 6 C s 97 -9.763474 4 C s
101 7.139671 4 C s 159 -7.033526 6 C s
100 -5.874077 4 C pz 127 -5.619211 5 C px
129 -4.535202 5 C pz 314 -4.343817 12 N s
98 -4.257914 4 C px 194 -4.076825 8 C s
Vector 202 Occ=0.000000D+00 E= 1.384185D+00
MO Center= 5.4D-01, -4.2D-01, 3.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.746176 6 C s 97 12.300660 4 C s
126 -10.378318 5 C s 196 -7.128636 8 C py
43 -5.383138 2 N s 72 4.803209 3 O s
128 4.311644 5 C py 157 -4.167570 6 C py
259 -3.593919 10 C pz 158 -3.535145 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.405017D+00
MO Center= 9.5D-02, 5.0D-01, 8.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.591247 4 C s 281 -10.109998 11 C s
159 9.884064 6 C s 314 6.148273 12 N s
253 -6.032121 10 C px 283 5.998528 11 C py
157 -5.590056 6 C py 43 -5.515441 2 N s
256 -5.069771 10 C s 101 -4.960480 4 C s
Vector 204 Occ=0.000000D+00 E= 1.421512D+00
MO Center= 6.3D-01, 2.3D-01, 4.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.035488 6 C s 194 -11.436953 8 C s
196 -8.429665 8 C py 281 8.241074 11 C s
198 6.304948 8 C s 126 -6.064695 5 C s
43 5.938192 2 N s 223 -5.674783 9 O s
157 -5.457573 6 C py 256 -5.402439 10 C s
Vector 205 Occ=0.000000D+00 E= 1.448299D+00
MO Center= 3.1D-01, 1.4D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 24.515889 10 C s 281 -18.742816 11 C s
194 -13.591796 8 C s 97 11.060822 4 C s
126 -8.697420 5 C s 155 6.698449 6 C s
159 6.722091 6 C s 132 4.389453 5 C py
282 -4.161100 11 C px 310 -4.169958 12 N s
Vector 206 Occ=0.000000D+00 E= 1.462962D+00
MO Center= 2.0D-01, 4.2D-01, 2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.630249 6 C s 97 11.430242 4 C s
159 -8.123881 6 C s 281 -7.194169 11 C s
101 6.723069 4 C s 126 -6.128742 5 C s
314 -5.333409 12 N s 310 4.610578 12 N s
252 3.958827 10 C s 39 -3.836750 2 N s
Vector 207 Occ=0.000000D+00 E= 1.474546D+00
MO Center= -4.5D-01, 5.8D-01, -6.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.640641 6 C s 97 7.835307 4 C s
101 -7.778295 4 C s 39 -5.910511 2 N s
314 -5.544981 12 N s 343 4.945532 13 O s
103 -4.859023 4 C py 194 -4.241810 8 C s
281 -4.141277 11 C s 131 -3.825780 5 C px
Vector 208 Occ=0.000000D+00 E= 1.490901D+00
MO Center= 1.6D-01, 5.9D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -18.166248 11 C s 97 17.072169 4 C s
252 14.932112 10 C s 155 14.285985 6 C s
126 -12.969753 5 C s 194 -11.338177 8 C s
43 -7.412806 2 N s 99 -5.747682 4 C py
195 5.477646 8 C px 223 -5.348838 9 O s
Vector 209 Occ=0.000000D+00 E= 1.498989D+00
MO Center= 3.2D-02, 6.9D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 6.631586 11 C py 99 6.112189 4 C py
97 -5.930840 4 C s 252 4.364393 10 C s
253 -4.327643 10 C px 126 -4.299721 5 C s
161 4.197505 6 C py 132 -3.891357 5 C py
310 -3.732863 12 N s 156 3.172508 6 C px
Vector 210 Occ=0.000000D+00 E= 1.511979D+00
MO Center= -5.5D-01, 4.7D-01, -5.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 14.764348 11 C s 97 -7.432328 4 C s
252 -6.736094 10 C s 99 3.749969 4 C py
198 3.323322 8 C s 43 2.971445 2 N s
130 -2.946165 5 C s 100 2.805075 4 C pz
39 2.778097 2 N s 157 -2.485669 6 C py
Vector 211 Occ=0.000000D+00 E= 1.527363D+00
MO Center= -1.5D-02, 5.9D-02, 6.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.039987 5 C s 155 -8.092215 6 C s
97 -6.445323 4 C s 223 6.204732 9 O s
198 5.949897 8 C s 195 -4.043481 8 C px
130 -3.947054 5 C s 132 3.522561 5 C py
43 3.331257 2 N s 103 -3.149474 4 C py
Vector 212 Occ=0.000000D+00 E= 1.546925D+00
MO Center= -2.8D-01, -8.7D-01, 2.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.402355 4 C s 159 -9.020682 6 C s
283 -9.002628 11 C py 155 7.220486 6 C s
99 -6.332873 4 C py 198 -5.935347 8 C s
39 -5.158267 2 N s 100 -4.883141 4 C pz
253 4.857710 10 C px 194 -4.796953 8 C s
Vector 213 Occ=0.000000D+00 E= 1.579572D+00
MO Center= 4.8D-01, 7.1D-01, 6.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.250348 5 C s 198 6.282499 8 C s
314 -3.809299 12 N s 101 3.363840 4 C s
281 3.143657 11 C s 257 -2.918085 10 C px
132 2.846031 5 C py 390 -2.755823 15 H s
194 2.734543 8 C s 160 2.666785 6 C px
Vector 214 Occ=0.000000D+00 E= 1.599075D+00
MO Center= 5.1D-01, -1.6D-01, 4.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.775827 6 C s 194 -10.837399 8 C s
126 -9.702469 5 C s 196 -4.697244 8 C py
39 4.154723 2 N s 157 -4.009128 6 C py
254 4.013419 10 C py 281 -3.550978 11 C s
160 -2.931480 6 C px 101 -2.897016 4 C s
Vector 215 Occ=0.000000D+00 E= 1.622564D+00
MO Center= 1.2D-01, 8.0D-01, 2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.500899 6 C s 281 -6.110545 11 C s
252 5.809674 10 C s 256 -3.902473 10 C s
254 3.622082 10 C py 101 -3.548085 4 C s
310 3.489043 12 N s 194 -3.430053 8 C s
223 -3.290805 9 O s 257 -3.259570 10 C px
Vector 216 Occ=0.000000D+00 E= 1.669528D+00
MO Center= -5.3D-01, 7.1D-01, -6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.444905 2 N s 194 3.326105 8 C s
198 -3.053693 8 C s 159 2.870722 6 C s
41 -2.569295 2 N py 100 2.435311 4 C pz
254 -2.438848 10 C py 103 -2.382681 4 C py
101 -2.268450 4 C s 130 2.232433 5 C s
Vector 217 Occ=0.000000D+00 E= 1.679515D+00
MO Center= 1.1D+00, -4.0D-01, 7.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.660382 6 C s 200 -3.970368 8 C py
256 -3.759581 10 C s 257 -3.291533 10 C px
253 3.092894 10 C px 281 -3.043753 11 C s
314 -2.954683 12 N s 39 2.849768 2 N s
198 -2.846242 8 C s 170 -2.748710 6 C dxy
Vector 218 Occ=0.000000D+00 E= 1.697361D+00
MO Center= 2.8D-01, -5.6D-01, 2.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 12.298094 11 C s 310 -9.865515 12 N s
155 -9.113230 6 C s 126 8.850732 5 C s
39 -8.163865 2 N s 254 -7.363667 10 C py
194 7.214274 8 C s 312 -5.346567 12 N py
100 -4.005288 4 C pz 99 3.962543 4 C py
Vector 219 Occ=0.000000D+00 E= 1.702896D+00
MO Center= 1.4D-01, 2.8D-01, -5.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.299420 2 N pz 159 3.060456 6 C s
281 -3.000277 11 C s 99 -2.979436 4 C py
101 -2.857385 4 C s 39 2.791000 2 N s
155 2.648120 6 C s 103 -2.632849 4 C py
131 -2.315853 5 C px 194 2.274907 8 C s
Vector 220 Occ=0.000000D+00 E= 1.729440D+00
MO Center= -1.5D-01, -8.4D-01, 1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.185924 11 C py 99 5.904356 4 C py
97 -4.959066 4 C s 281 3.990403 11 C s
196 -3.968835 8 C py 198 -3.613109 8 C s
253 -3.274348 10 C px 223 -3.093404 9 O s
310 -3.059420 12 N s 252 2.792391 10 C s
Vector 221 Occ=0.000000D+00 E= 1.754188D+00
MO Center= 3.1D-01, -3.0D-01, 1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.098929 6 C s 101 -3.919737 4 C s
41 -3.445289 2 N py 310 3.453945 12 N s
100 3.216483 4 C pz 194 -3.173244 8 C s
103 -3.019056 4 C py 126 -2.697706 5 C s
252 2.490099 10 C s 68 2.054273 3 O s
Vector 222 Occ=0.000000D+00 E= 1.791319D+00
MO Center= 1.2D-01, -1.4D+00, 5.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.857030 12 N s 368 -3.831082 14 O s
311 -3.631780 12 N px 313 -3.636500 12 N pz
252 3.191994 10 C s 339 3.190445 13 O s
39 2.935428 2 N s 43 -2.792486 2 N s
281 -2.787599 11 C s 314 -2.647922 12 N s
Vector 223 Occ=0.000000D+00 E= 1.806364D+00
MO Center= -5.3D-01, 9.1D-01, -4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.060601 1 O s 42 4.034316 2 N pz
99 -3.740066 4 C py 43 3.414011 2 N s
126 -3.370480 5 C s 281 -3.378441 11 C s
155 3.110785 6 C s 41 2.861976 2 N py
68 -2.645102 3 O s 40 2.357529 2 N px
Vector 224 Occ=0.000000D+00 E= 1.821816D+00
MO Center= -5.8D-01, 5.3D-01, -7.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.355509 2 N py 68 -4.080889 3 O s
252 3.750461 10 C s 43 -3.176322 2 N s
42 2.879269 2 N pz 10 2.797007 1 O s
101 2.335489 4 C s 14 2.137241 1 O s
100 -2.028925 4 C pz 159 -2.035044 6 C s
Vector 225 Occ=0.000000D+00 E= 1.838802D+00
MO Center= -2.3D-01, 9.8D-01, -2.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.550868 12 N s 256 -5.833127 10 C s
126 -5.157792 5 C s 310 -5.055628 12 N s
97 -4.008115 4 C s 155 3.841906 6 C s
39 3.355578 2 N s 198 3.255081 8 C s
142 -2.877797 5 C dxz 257 -2.798941 10 C px
Vector 226 Occ=0.000000D+00 E= 1.845488D+00
MO Center= -2.6D-01, -2.4D-01, -1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.196575 2 N s 43 -7.164146 2 N s
159 -6.406950 6 C s 310 6.230997 12 N s
314 -6.124756 12 N s 256 5.584140 10 C s
101 4.027730 4 C s 283 3.902504 11 C py
97 -3.561918 4 C s 198 -3.356703 8 C s
Vector 227 Occ=0.000000D+00 E= 1.876559D+00
MO Center= 1.1D-01, 7.6D-02, 4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.262489 2 N s 310 -5.381104 12 N s
155 -3.870209 6 C s 43 -2.968212 2 N s
194 -2.827876 8 C s 339 2.838720 13 O s
172 -2.808759 6 C dyy 159 -2.786303 6 C s
314 2.691815 12 N s 142 2.621085 5 C dxz
Vector 228 Occ=0.000000D+00 E= 1.883442D+00
MO Center= -5.5D-01, 1.6D-01, -2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.467247 12 N s 99 -6.189398 4 C py
283 -6.138796 11 C py 97 5.626878 4 C s
281 -5.149600 11 C s 314 -5.023127 12 N s
159 -4.623272 6 C s 256 4.261159 10 C s
155 3.697306 6 C s 39 2.665820 2 N s
Vector 229 Occ=0.000000D+00 E= 1.898766D+00
MO Center= 8.4D-02, -4.8D-01, 5.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 5.228129 11 C py 97 -4.521118 4 C s
310 4.453166 12 N s 252 3.768881 10 C s
198 -3.505346 8 C s 99 3.037464 4 C py
130 2.743704 5 C s 115 2.346176 4 C dyz
372 -2.241808 14 O s 39 2.202852 2 N s
Vector 230 Occ=0.000000D+00 E= 1.911001D+00
MO Center= 1.7D-01, 3.7D-02, -1.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.112238 2 N s 310 -5.459094 12 N s
256 -4.915745 10 C s 314 4.732820 12 N s
161 -3.611877 6 C py 257 -3.600644 10 C px
200 -3.168195 8 C py 43 -3.150895 2 N s
223 2.854837 9 O s 101 2.692247 4 C s
Vector 231 Occ=0.000000D+00 E= 1.938801D+00
MO Center= -1.9D-01, 7.6D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.093336 2 N s 97 -5.313979 4 C s
314 -4.899959 12 N s 115 -3.510281 4 C dyz
252 3.486337 10 C s 310 3.440030 12 N s
389 3.236079 15 H s 112 -2.935639 4 C dxy
144 -2.932926 5 C dyz 256 2.902239 10 C s
Vector 232 Occ=0.000000D+00 E= 1.957747D+00
MO Center= -5.9D-02, 8.9D-02, 1.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.787623 4 C s 283 -7.684553 11 C py
99 -5.762643 4 C py 281 -4.186821 11 C s
253 3.941931 10 C px 43 -3.448300 2 N s
155 3.316617 6 C s 143 3.279508 5 C dyy
389 -2.854270 15 H s 126 -2.791125 5 C s
Vector 233 Occ=0.000000D+00 E= 2.076525D+00
MO Center= 5.0D-01, -1.3D+00, 6.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.530297 12 N s 198 -3.669595 8 C s
298 3.374395 11 C dyy 194 -2.818004 8 C s
253 2.690550 10 C px 130 2.490952 5 C s
248 -2.452247 10 C s 266 -2.384264 10 C dxx
211 2.265181 8 C dyy 223 -2.263909 9 O s
Vector 234 Occ=0.000000D+00 E= 2.088976D+00
MO Center= 6.1D-01, 1.9D-02, 2.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.744265 2 N s 122 3.884332 5 C s
298 3.727115 11 C dyy 143 3.549070 5 C dyy
151 -3.358816 6 C s 93 -3.140917 4 C s
169 -3.153101 6 C dxx 176 2.824015 7 H s
389 -2.819658 15 H s 172 -2.482983 6 C dyy
Vector 235 Occ=0.000000D+00 E= 2.099978D+00
MO Center= -6.4D-01, 1.4D+00, -1.0D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.750177 11 C s 252 -6.574432 10 C s
126 5.988868 5 C s 97 -5.217498 4 C s
194 4.540626 8 C s 155 -4.035310 6 C s
310 -3.428248 12 N s 198 3.082171 8 C s
254 -3.046012 10 C py 176 -2.745398 7 H s
Vector 236 Occ=0.000000D+00 E= 2.123347D+00
MO Center= 4.7D-03, -1.5D+00, 3.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.767938 10 C s 281 -4.053792 11 C s
254 3.115885 10 C py 194 -3.061547 8 C s
126 -2.449695 5 C s 155 2.193479 6 C s
97 2.174586 4 C s 39 2.014746 2 N s
314 1.922771 12 N s 198 1.890102 8 C s
Vector 237 Occ=0.000000D+00 E= 2.214446D+00
MO Center= -3.7D-01, -1.5D-01, -1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 8.161249 10 C s 198 -7.339859 8 C s
257 5.223294 10 C px 143 4.744808 5 C dyy
389 -4.683970 15 H s 310 4.526918 12 N s
259 4.160260 10 C pz 130 3.636211 5 C s
287 -3.434912 11 C py 200 3.370619 8 C py
Vector 238 Occ=0.000000D+00 E= 2.243462D+00
MO Center= -8.5D-02, 2.1D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 6.423464 7 H s 143 6.172556 5 C dyy
389 -5.476682 15 H s 171 -5.264832 6 C dxz
151 -4.750459 6 C s 281 4.749028 11 C s
122 4.454393 5 C s 169 -4.288712 6 C dxx
310 -4.045757 12 N s 174 -3.408271 6 C dzz
Vector 239 Occ=0.000000D+00 E= 2.289918D+00
MO Center= -4.0D-01, 1.5D-01, -3.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.748096 7 H s 314 -3.542437 12 N s
389 -3.493268 15 H s 155 3.421795 6 C s
143 3.327339 5 C dyy 171 -3.129367 6 C dxz
126 -2.946057 5 C s 169 -2.553933 6 C dxx
151 -2.347829 6 C s 194 -2.285292 8 C s
Vector 240 Occ=0.000000D+00 E= 2.313125D+00
MO Center= -4.5D-01, -1.3D-01, -2.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.897729 2 N s 143 -2.451970 5 C dyy
122 -2.262880 5 C s 114 2.221635 4 C dyy
298 -2.220657 11 C dyy 93 2.204517 4 C s
248 2.119614 10 C s 151 2.107027 6 C s
296 2.077115 11 C dxy 389 2.062339 15 H s
Vector 241 Occ=0.000000D+00 E= 2.381188D+00
MO Center= 1.5D-01, -8.3D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -3.750310 12 N s 298 3.657947 11 C dyy
195 -3.339274 8 C px 283 3.251625 11 C py
159 3.160066 6 C s 97 -3.040466 4 C s
266 -2.984730 10 C dxx 99 2.967353 4 C py
281 2.919602 11 C s 93 -2.385665 4 C s
Vector 242 Occ=0.000000D+00 E= 2.426335D+00
MO Center= 2.5D-01, -1.7D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.889102 6 C s 176 6.039058 7 H s
389 -5.388608 15 H s 170 -5.059016 6 C dxy
298 -5.021202 11 C dyy 126 -4.742148 5 C s
171 -4.691335 6 C dxz 209 -4.639148 8 C dxy
39 4.567326 2 N s 143 4.392174 5 C dyy
Vector 243 Occ=0.000000D+00 E= 2.495693D+00
MO Center= -2.6D-01, -1.4D+00, 2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.105185 12 N s 314 -5.763328 12 N s
368 -5.133539 14 O s 339 -5.063857 13 O s
223 -3.733553 9 O s 68 -3.428693 3 O s
194 2.537589 8 C s 252 2.450135 10 C s
39 2.363399 2 N s 312 -2.335824 12 N py
Vector 244 Occ=0.000000D+00 E= 2.509808D+00
MO Center= -5.7D-01, 1.5D+00, -1.0D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.447642 2 N s 68 -6.733857 3 O s
10 -4.812860 1 O s 310 -4.256918 12 N s
281 3.917961 11 C s 97 -3.836633 4 C s
70 3.564119 3 O py 101 -3.563989 4 C s
159 3.305116 6 C s 43 -3.287050 2 N s
Vector 245 Occ=0.000000D+00 E= 2.520958D+00
MO Center= 2.5D-02, 8.4D-01, -2.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.478449 7 H s 143 2.934289 5 C dyy
389 -2.890859 15 H s 170 -2.736612 6 C dxy
209 -2.712549 8 C dxy 252 -2.701747 10 C s
39 2.623345 2 N s 171 -2.633438 6 C dxz
113 -2.593334 4 C dxz 126 2.564759 5 C s
Vector 246 Occ=0.000000D+00 E= 2.536533D+00
MO Center= 6.3D-01, -9.8D-01, 4.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -5.416919 14 O s 159 5.180918 6 C s
256 -5.168177 10 C s 223 4.699204 9 O s
155 -4.342468 6 C s 209 4.011047 8 C dxy
257 -3.535153 10 C px 200 -3.265581 8 C py
170 3.027831 6 C dxy 281 -3.018402 11 C s
Vector 247 Occ=0.000000D+00 E= 2.560007D+00
MO Center= 2.5D-01, -1.2D+00, 3.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.194661 13 O s 223 -6.379266 9 O s
10 5.055196 1 O s 281 -4.752073 11 C s
313 -4.766658 12 N pz 195 4.307484 8 C px
155 4.248677 6 C s 97 3.927047 4 C s
368 -3.924657 14 O s 252 3.836519 10 C s
Vector 248 Occ=0.000000D+00 E= 2.571639D+00
MO Center= -7.4D-01, 1.0D+00, -1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.322792 1 O s 159 6.660488 6 C s
68 -6.116865 3 O s 41 5.841211 2 N py
101 -4.615228 4 C s 42 4.279826 2 N pz
339 -3.690489 13 O s 13 3.547093 1 O pz
99 -3.487989 4 C py 72 -3.324105 3 O s
Vector 249 Occ=0.000000D+00 E= 2.598147D+00
MO Center= 6.7D-01, -1.3D+00, 4.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.435797 9 O s 159 -6.528406 6 C s
368 -3.857905 14 O s 256 3.747126 10 C s
194 -3.531438 8 C s 101 3.385152 4 C s
190 -3.351135 8 C s 252 -3.087101 10 C s
200 3.064329 8 C py 253 2.914261 10 C px
Vector 250 Occ=0.000000D+00 E= 2.681800D+00
MO Center= -1.9D-01, -1.6D+00, 4.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.349325 12 N s 97 3.391446 4 C s
281 -3.173444 11 C s 343 -2.902843 13 O s
372 -2.785755 14 O s 43 -2.757778 2 N s
326 2.436260 12 N dxz 256 -2.308487 10 C s
368 2.260726 14 O s 14 2.078678 1 O s
Vector 251 Occ=0.000000D+00 E= 2.689611D+00
MO Center= -7.5D-01, 1.8D+00, -1.2D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.782901 2 N s 314 3.691530 12 N s
57 3.371760 2 N dyz 14 -3.084065 1 O s
72 -2.604625 3 O s 68 2.009266 3 O s
256 -1.971721 10 C s 343 -1.969327 13 O s
259 -1.868361 10 C pz 54 1.853989 2 N dxy
Vector 252 Occ=0.000000D+00 E= 2.747735D+00
MO Center= 5.8D-01, 3.2D-01, 7.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.954408 8 C s 130 -3.883241 5 C s
252 3.206211 10 C s 283 3.122232 11 C py
97 -2.704298 4 C s 39 2.305909 2 N s
310 -2.290304 12 N s 99 1.932007 4 C py
372 1.869098 14 O s 101 1.805067 4 C s
Vector 253 Occ=0.000000D+00 E= 2.825760D+00
MO Center= 6.9D-01, 6.2D-01, 6.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.052309 2 N s 97 -2.546573 4 C s
223 2.249202 9 O s 159 -1.985575 6 C s
310 -1.867608 12 N s 314 -1.769394 12 N s
389 -1.769895 15 H s 283 1.730086 11 C py
101 1.514512 4 C s 196 1.521335 8 C py
Vector 254 Occ=0.000000D+00 E= 2.862891D+00
MO Center= 7.9D-01, 1.3D+00, 9.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.332046 7 H s 223 -3.928352 9 O s
155 3.705796 6 C s 97 -3.486710 4 C s
389 2.983927 15 H s 195 2.927117 8 C px
283 2.840883 11 C py 99 2.326973 4 C py
156 -2.279350 6 C px 196 -2.272413 8 C py
Vector 255 Occ=0.000000D+00 E= 2.912762D+00
MO Center= 6.7D-01, 4.5D-01, 6.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.333384 5 C s 155 -5.844979 6 C s
128 -3.691350 5 C py 156 2.637640 6 C px
389 2.343100 15 H s 97 -2.177960 4 C s
252 -2.088296 10 C s 198 -2.005000 8 C s
158 1.944491 6 C pz 130 1.898959 5 C s
Vector 256 Occ=0.000000D+00 E= 2.933041D+00
MO Center= -9.3D-02, 1.1D-01, -2.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -4.834951 11 C s 155 4.506411 6 C s
126 -2.882666 5 C s 99 -2.299633 4 C py
389 -2.235791 15 H s 176 2.203883 7 H s
143 2.180435 5 C dyy 161 2.053427 6 C py
151 -1.970257 6 C s 122 1.911702 5 C s
Vector 257 Occ=0.000000D+00 E= 2.948645D+00
MO Center= 5.0D-01, 3.1D-01, 4.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.599478 6 C s 314 2.996429 12 N s
126 -2.892421 5 C s 223 -1.821166 9 O s
176 1.809885 7 H s 156 -1.799327 6 C px
158 -1.675507 6 C pz 159 -1.683669 6 C s
101 1.499264 4 C s 151 -1.445220 6 C s
Vector 258 Occ=0.000000D+00 E= 2.976015D+00
MO Center= 5.9D-01, 3.5D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.098821 6 C s 256 4.654941 10 C s
159 -4.469660 6 C s 126 -3.740386 5 C s
200 2.642078 8 C py 252 2.484924 10 C s
194 -2.418202 8 C s 389 -2.426232 15 H s
287 -2.411416 11 C py 161 2.341227 6 C py
Vector 259 Occ=0.000000D+00 E= 3.049314D+00
MO Center= -4.2D-02, 1.6D-01, 1.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.469335 5 C s 314 1.853774 12 N s
155 -1.729303 6 C s 252 -1.684673 10 C s
343 -1.584358 13 O s 122 -1.431093 5 C s
159 -1.348333 6 C s 41 1.335795 2 N py
68 -1.289403 3 O s 339 1.231378 13 O s
Vector 260 Occ=0.000000D+00 E= 3.080748D+00
MO Center= 4.6D-01, 4.8D-01, 4.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.068252 5 C s 155 -4.564359 6 C s
198 3.462081 8 C s 314 3.186905 12 N s
43 2.947950 2 N s 128 -2.581340 5 C py
97 -2.269743 4 C s 10 2.217137 1 O s
122 -2.035260 5 C s 310 -2.038964 12 N s
Vector 261 Occ=0.000000D+00 E= 3.099182D+00
MO Center= 3.7D-01, 5.4D-01, 3.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.411446 10 C s 159 3.395136 6 C s
155 2.570071 6 C s 281 -2.129621 11 C s
39 2.107879 2 N s 101 -1.971290 4 C s
14 -1.769948 1 O s 10 1.750024 1 O s
368 1.598296 14 O s 99 -1.559413 4 C py
Vector 262 Occ=0.000000D+00 E= 3.133095D+00
MO Center= -1.3D-01, 2.2D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.453077 6 C s 101 3.265272 4 C s
43 -2.936389 2 N s 14 2.912790 1 O s
97 -2.753149 4 C s 372 2.298296 14 O s
155 1.881106 6 C s 267 1.885945 10 C dxy
10 -1.870209 1 O s 343 -1.719889 13 O s
Vector 263 Occ=0.000000D+00 E= 3.149830D+00
MO Center= 5.7D-01, -1.6D-01, 3.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.143803 9 O s 198 6.285871 8 C s
155 -6.118337 6 C s 126 4.684039 5 C s
372 4.030785 14 O s 130 -3.799923 5 C s
101 2.845587 4 C s 194 2.829836 8 C s
195 -2.803729 8 C px 159 -2.755392 6 C s
Vector 264 Occ=0.000000D+00 E= 3.163027D+00
MO Center= 5.1D-01, -9.2D-01, 6.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.801252 12 N s 343 -6.219652 13 O s
339 5.831359 13 O s 223 4.758869 9 O s
198 4.043365 8 C s 126 3.459247 5 C s
256 -2.863080 10 C s 281 2.765901 11 C s
155 -2.529906 6 C s 101 2.297255 4 C s
Vector 265 Occ=0.000000D+00 E= 3.179933D+00
MO Center= -6.3D-02, 4.5D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.823887 6 C s 314 -3.516543 12 N s
126 -3.027835 5 C s 194 -2.646780 8 C s
283 -2.605996 11 C py 368 -2.274154 14 O s
372 2.147871 14 O s 72 2.121088 3 O s
128 1.820532 5 C py 99 -1.768897 4 C py
Vector 266 Occ=0.000000D+00 E= 3.209460D+00
MO Center= -2.1D-01, 1.7D-01, -3.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.231911 2 N s 72 -7.611517 3 O s
101 -6.858641 4 C s 103 -5.410189 4 C py
314 -5.308581 12 N s 68 5.181003 3 O s
368 -5.126513 14 O s 372 4.884392 14 O s
10 4.833157 1 O s 223 4.597302 9 O s
Vector 267 Occ=0.000000D+00 E= 3.232735D+00
MO Center= -4.4D-01, 9.2D-01, -9.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.093377 1 O s 10 -8.705387 1 O s
43 -6.906454 2 N s 72 -5.410912 3 O s
45 5.275247 2 N py 198 -4.815909 8 C s
46 3.957828 2 N pz 314 -3.391123 12 N s
343 3.255593 13 O s 126 2.838403 5 C s
Vector 268 Occ=0.000000D+00 E= 3.237799D+00
MO Center= 2.0D-01, 1.3D+00, -5.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.415937 3 O s 101 6.549242 4 C s
159 -6.531290 6 C s 68 -6.156325 3 O s
103 5.074356 4 C py 45 -4.935486 2 N py
43 -4.085566 2 N s 194 3.975063 8 C s
155 -3.835143 6 C s 39 -3.449254 2 N s
Vector 269 Occ=0.000000D+00 E= 3.252878D+00
MO Center= -1.6D-01, -8.0D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.200130 14 O s 343 -8.913115 13 O s
368 -7.336567 14 O s 339 5.926031 13 O s
317 5.854743 12 N pz 315 5.055463 12 N px
14 5.008428 1 O s 10 -4.568612 1 O s
159 3.672267 6 C s 198 3.470142 8 C s
Vector 270 Occ=0.000000D+00 E= 3.260831D+00
MO Center= 2.4D-01, -1.7D-01, 2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.573307 14 O s 343 -6.407011 13 O s
72 6.227281 3 O s 223 -6.160001 9 O s
14 -5.701925 1 O s 368 -5.443119 14 O s
68 -5.223276 3 O s 10 5.056304 1 O s
339 5.021386 13 O s 317 3.953224 12 N pz
Vector 271 Occ=0.000000D+00 E= 3.262485D+00
MO Center= -1.0D-01, -2.3D-01, 2.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.419457 12 N s 43 9.125105 2 N s
72 -8.525597 3 O s 343 -7.547998 13 O s
159 7.432425 6 C s 101 -6.631444 4 C s
339 5.980753 13 O s 68 5.804797 3 O s
368 4.222432 14 O s 256 -3.617940 10 C s
Vector 272 Occ=0.000000D+00 E= 3.292302D+00
MO Center= 6.3D-01, 6.2D-01, 5.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.066164 9 O s 252 -5.740740 10 C s
198 4.896076 8 C s 72 3.763117 3 O s
97 3.214549 4 C s 68 -2.871793 3 O s
101 2.736275 4 C s 43 -2.713247 2 N s
195 -2.648067 8 C px 130 -2.451716 5 C s
Vector 273 Occ=0.000000D+00 E= 3.302768D+00
MO Center= -7.0D-03, 2.9D-03, 1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.267055 13 O s 72 -6.063843 3 O s
314 -5.273760 12 N s 198 -4.971264 8 C s
68 4.356319 3 O s 256 4.192927 10 C s
259 4.073135 10 C pz 372 -4.035359 14 O s
317 -3.893709 12 N pz 315 -3.873827 12 N px
Vector 274 Occ=0.000000D+00 E= 3.336617D+00
MO Center= 3.0D-01, 4.3D-01, 3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.842555 9 O s 252 -4.046852 10 C s
159 -3.391107 6 C s 126 3.317487 5 C s
195 -2.942450 8 C px 10 -2.734207 1 O s
43 -2.372343 2 N s 372 -2.061890 14 O s
368 2.042398 14 O s 155 -1.870491 6 C s
Vector 275 Occ=0.000000D+00 E= 3.345346D+00
MO Center= 3.9D-01, 6.7D-01, 4.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.466789 10 C s 194 -3.846711 8 C s
198 2.311049 8 C s 126 -2.288084 5 C s
372 2.270755 14 O s 314 -2.186201 12 N s
130 -2.134728 5 C s 368 -1.944173 14 O s
248 -1.780702 10 C s 281 1.754298 11 C s
Vector 276 Occ=0.000000D+00 E= 3.364352D+00
MO Center= 3.4D-01, 2.6D-01, 3.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.258024 4 C s 43 -2.872627 2 N s
159 2.564533 6 C s 14 2.367489 1 O s
126 -2.307714 5 C s 314 2.181609 12 N s
176 1.861855 7 H s 93 -1.821598 4 C s
45 1.600733 2 N py 194 -1.527997 8 C s
Vector 277 Occ=0.000000D+00 E= 3.382499D+00
MO Center= 4.6D-01, 8.8D-01, 4.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.040458 6 C s 194 -6.238851 8 C s
97 4.245921 4 C s 281 -4.137055 11 C s
128 4.105571 5 C py 126 -3.573764 5 C s
198 3.384380 8 C s 256 -3.078120 10 C s
99 -2.826338 4 C py 157 -2.836741 6 C py
Vector 278 Occ=0.000000D+00 E= 3.407492D+00
MO Center= 5.4D-01, 6.1D-01, 6.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.956823 5 C s 159 -6.151036 6 C s
256 4.929350 10 C s 343 4.465317 13 O s
339 -3.397819 13 O s 259 3.055829 10 C pz
314 -2.944804 12 N s 257 2.895572 10 C px
97 -2.849480 4 C s 194 2.778640 8 C s
Vector 279 Occ=0.000000D+00 E= 3.452768D+00
MO Center= 9.7D-01, 3.7D-01, 8.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.906630 6 C s 126 5.639090 5 C s
194 4.556675 8 C s 97 -3.552393 4 C s
252 -3.322261 10 C s 281 2.376970 11 C s
156 2.337956 6 C px 128 -2.290557 5 C py
158 2.131426 6 C pz 310 2.103295 12 N s
Vector 280 Occ=0.000000D+00 E= 3.468295D+00
MO Center= 8.2D-01, -5.6D-02, 6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.055244 6 C s 339 -2.739794 13 O s
97 2.720207 4 C s 101 -2.359480 4 C s
157 -1.902928 6 C py 343 1.851993 13 O s
212 -1.715126 8 C dyz 252 -1.633294 10 C s
131 -1.616288 5 C px 368 1.613553 14 O s
Vector 281 Occ=0.000000D+00 E= 3.487848D+00
MO Center= 2.9D-01, 1.4D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.916894 6 C s 97 2.814337 4 C s
252 -2.296316 10 C s 39 -1.974690 2 N s
68 1.971449 3 O s 126 -1.856014 5 C s
122 1.674660 5 C s 194 -1.655117 8 C s
281 1.581343 11 C s 266 -1.447193 10 C dxx
Vector 282 Occ=0.000000D+00 E= 3.517449D+00
MO Center= 5.0D-01, 8.2D-02, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.916670 11 C s 159 3.307625 6 C s
310 -3.290813 12 N s 101 -3.226574 4 C s
194 -3.091642 8 C s 254 -2.749561 10 C py
339 2.585556 13 O s 209 -2.453931 8 C dxy
223 -2.157561 9 O s 190 1.945187 8 C s
Vector 283 Occ=0.000000D+00 E= 3.524820D+00
MO Center= 6.2D-01, 5.2D-01, 5.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -5.117599 10 C s 159 4.838055 6 C s
101 -3.885906 4 C s 97 2.912441 4 C s
39 -2.869667 2 N s 195 -2.090991 8 C px
170 -1.852689 6 C dxy 314 1.813834 12 N s
194 -1.702954 8 C s 283 -1.696376 11 C py
Vector 284 Occ=0.000000D+00 E= 3.545983D+00
MO Center= 6.7D-02, 1.0D+00, 2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.032412 5 C s 252 -3.636490 10 C s
100 -3.435088 4 C pz 281 3.394583 11 C s
98 -2.986332 4 C px 97 -2.671807 4 C s
389 -2.096902 15 H s 129 -1.983382 5 C pz
282 1.937374 11 C px 283 -1.811868 11 C py
Vector 285 Occ=0.000000D+00 E= 3.559332D+00
MO Center= 7.2D-01, 1.3D-01, 5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.196066 11 C s 97 -4.309768 4 C s
194 3.569450 8 C s 252 -3.327542 10 C s
195 -3.240977 8 C px 253 -3.085834 10 C px
256 -2.792366 10 C s 283 2.422252 11 C py
198 2.377237 8 C s 254 -2.386158 10 C py
Vector 286 Occ=0.000000D+00 E= 3.575932D+00
MO Center= 3.4D-01, 3.0D-01, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.551884 4 C s 126 -6.016217 5 C s
281 -4.488312 11 C s 155 4.379606 6 C s
128 3.534512 5 C py 194 -3.389175 8 C s
159 2.956605 6 C s 156 -2.572062 6 C px
256 -2.414715 10 C s 257 -2.418383 10 C px
Vector 287 Occ=0.000000D+00 E= 3.602793D+00
MO Center= 2.1D-01, 1.1D-01, 1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.066403 11 C s 97 -5.154895 4 C s
194 4.724599 8 C s 252 -3.158277 10 C s
99 3.078814 4 C py 283 2.842935 11 C py
155 -2.609840 6 C s 198 -2.313207 8 C s
159 -2.113198 6 C s 257 1.976402 10 C px
Vector 288 Occ=0.000000D+00 E= 3.633895D+00
MO Center= -4.4D-02, 5.5D-01, -4.1D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.064853 8 C s 252 -3.753815 10 C s
155 -2.901451 6 C s 314 2.723837 12 N s
253 -2.157518 10 C px 343 -1.585476 13 O s
159 1.520290 6 C s 256 -1.490772 10 C s
99 1.436522 4 C py 195 -1.433170 8 C px
Vector 289 Occ=0.000000D+00 E= 3.642622D+00
MO Center= 5.0D-01, 7.8D-01, 6.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.935426 6 C s 161 -2.715584 6 C py
198 -2.430185 8 C s 281 2.328510 11 C s
159 2.306755 6 C s 130 2.091993 5 C s
128 2.044276 5 C py 126 -2.003048 5 C s
158 -1.811639 6 C pz 200 -1.803703 8 C py
Vector 290 Occ=0.000000D+00 E= 3.663369D+00
MO Center= 2.0D-01, 2.1D-02, 2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.812888 4 C s 281 -4.688775 11 C s
198 -3.184251 8 C s 99 -2.875185 4 C py
130 2.268227 5 C s 159 -2.240891 6 C s
196 2.234665 8 C py 157 2.018018 6 C py
194 2.013956 8 C s 283 -1.876386 11 C py
Vector 291 Occ=0.000000D+00 E= 3.678375D+00
MO Center= 1.1D-01, 2.6D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.401880 10 C s 194 -5.895785 8 C s
281 -5.706698 11 C s 97 4.582346 4 C s
126 -3.346162 5 C s 155 3.215562 6 C s
254 2.398760 10 C py 172 -2.315711 6 C dyy
122 2.217975 5 C s 389 -2.137002 15 H s
Vector 292 Occ=0.000000D+00 E= 3.695252D+00
MO Center= 2.6D-01, 4.6D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.000684 11 C s 254 -2.725583 10 C py
176 -2.698274 7 H s 253 2.235720 10 C px
314 -2.234569 12 N s 151 2.221165 6 C s
310 -2.188177 12 N s 122 -2.156853 5 C s
389 2.061267 15 H s 169 1.936103 6 C dxx
Vector 293 Occ=0.000000D+00 E= 3.730775D+00
MO Center= 4.2D-01, 3.1D-01, 3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.975431 4 C s 281 -4.647600 11 C s
252 4.181942 10 C s 159 -3.473859 6 C s
283 -3.482900 11 C py 126 -3.344893 5 C s
256 2.864215 10 C s 155 2.823262 6 C s
267 2.657415 10 C dxy 99 -2.577071 4 C py
Vector 294 Occ=0.000000D+00 E= 3.793825D+00
MO Center= -1.2D-01, 4.6D-01, 9.2D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.960765 15 H s 256 3.903076 10 C s
159 -3.514878 6 C s 143 -3.329564 5 C dyy
161 3.189077 6 C py 200 3.160557 8 C py
257 3.167755 10 C px 283 -2.539617 11 C py
115 -2.479714 4 C dyz 194 -2.261207 8 C s
Vector 295 Occ=0.000000D+00 E= 3.807996D+00
MO Center= 4.6D-01, 3.6D-02, 4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.620630 4 C s 194 -4.373350 8 C s
283 -3.999516 11 C py 99 -3.338314 4 C py
155 3.231039 6 C s 267 2.823844 10 C dxy
156 -2.460720 6 C px 253 2.396164 10 C px
211 2.289769 8 C dyy 281 -2.229947 11 C s
Vector 296 Occ=0.000000D+00 E= 3.819814D+00
MO Center= -8.2D-02, 5.3D-01, 1.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.503045 11 C s 155 3.074787 6 C s
176 3.027213 7 H s 198 2.916103 8 C s
151 -2.879451 6 C s 252 -2.734583 10 C s
126 -2.597396 5 C s 99 2.286948 4 C py
130 -2.236265 5 C s 97 -2.219641 4 C s
Vector 297 Occ=0.000000D+00 E= 3.860082D+00
MO Center= 2.3D-01, 6.7D-01, 2.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.259632 6 C s 114 -2.606505 4 C dyy
283 2.612947 11 C py 159 -2.510665 6 C s
101 2.385678 4 C s 209 2.102011 8 C dxy
95 2.066698 4 C py 298 2.072224 11 C dyy
277 2.061120 11 C s 72 1.936492 3 O s
Vector 298 Occ=0.000000D+00 E= 3.913831D+00
MO Center= -7.6D-02, 5.5D-01, -5.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.426016 10 C s 281 -8.109427 11 C s
97 6.769892 4 C s 194 -6.505610 8 C s
126 -5.792352 5 C s 155 5.779802 6 C s
159 4.109203 6 C s 254 3.411381 10 C py
101 -3.156830 4 C s 128 2.747407 5 C py
Vector 299 Occ=0.000000D+00 E= 3.923513D+00
MO Center= 2.9D-01, -3.9D-01, 5.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.630166 10 C s 281 -4.622679 11 C s
126 -4.272033 5 C s 194 -3.791052 8 C s
97 3.705936 4 C s 254 2.544290 10 C py
314 2.219137 12 N s 198 2.029038 8 C s
389 -1.939831 15 H s 130 -1.911802 5 C s
Vector 300 Occ=0.000000D+00 E= 3.952867D+00
MO Center= 1.0D+00, 1.6D+00, 1.2D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.255041 8 C s 130 -2.671689 5 C s
101 2.223693 4 C s 126 2.109867 5 C s
159 -1.783786 6 C s 100 -1.610336 4 C pz
43 -1.541487 2 N s 257 -1.156895 10 C px
283 -1.154350 11 C py 98 -1.125668 4 C px
Vector 301 Occ=0.000000D+00 E= 3.965946D+00
MO Center= 7.4D-01, 5.0D-01, 7.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 -4.748461 6 C dxy 176 4.749606 7 H s
155 4.705687 6 C s 281 -4.029063 11 C s
171 -3.642345 6 C dxz 254 2.624394 10 C py
126 -2.539235 5 C s 161 -2.390127 6 C py
209 -2.389686 8 C dxy 173 -2.251932 6 C dyz
Vector 302 Occ=0.000000D+00 E= 3.982826D+00
MO Center= 2.3D-01, 7.2D-01, 3.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.875040 5 C s 97 -6.918340 4 C s
155 -6.027811 6 C s 281 5.775557 11 C s
122 -5.144147 5 C s 143 -4.711190 5 C dyy
389 4.599367 15 H s 151 3.561746 6 C s
176 -3.531001 7 H s 252 -3.203093 10 C s
Vector 303 Occ=0.000000D+00 E= 4.005487D+00
MO Center= 9.0D-01, 1.8D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.556156 6 C s 155 3.367278 6 C s
126 -2.811887 5 C s 194 -2.670412 8 C s
281 -2.147977 11 C s 101 -2.074771 4 C s
252 1.919171 10 C s 170 1.727901 6 C dxy
97 1.719286 4 C s 209 1.679781 8 C dxy
Vector 304 Occ=0.000000D+00 E= 4.077361D+00
MO Center= 4.7D-01, 1.7D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.122105 4 C s 298 -4.007791 11 C dyy
97 -3.818905 4 C s 277 -3.472697 11 C s
151 3.111422 6 C s 281 3.094463 11 C s
114 2.817373 4 C dyy 172 2.635333 6 C dyy
198 2.608297 8 C s 176 -2.545726 7 H s
Vector 305 Occ=0.000000D+00 E= 4.128689D+00
MO Center= 8.5D-01, 4.4D-01, 7.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.952955 15 H s 252 -2.630939 10 C s
143 -2.581450 5 C dyy 209 2.451514 8 C dxy
171 2.366036 6 C dxz 159 2.251797 6 C s
170 2.231324 6 C dxy 176 -2.203840 7 H s
97 1.961397 4 C s 223 -1.864493 9 O s
Vector 306 Occ=0.000000D+00 E= 4.154026D+00
MO Center= 6.6D-01, 1.1D+00, 7.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.518797 4 C s 126 -3.468265 5 C s
256 3.231742 10 C s 252 -2.789600 10 C s
194 2.424014 8 C s 200 2.318950 8 C py
257 2.305591 10 C px 161 2.247646 6 C py
281 -1.985562 11 C s 93 -1.873315 4 C s
Vector 307 Occ=0.000000D+00 E= 4.216866D+00
MO Center= 9.8D-01, 1.6D+00, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.733610 6 C s 159 -5.826468 6 C s
127 -4.583816 5 C px 126 -4.525345 5 C s
157 4.526951 6 C py 198 -4.034353 8 C s
156 -3.693285 6 C px 99 -3.586890 4 C py
101 3.592321 4 C s 129 -3.287080 5 C pz
Vector 308 Occ=0.000000D+00 E= 4.253208D+00
MO Center= 1.0D+00, 5.8D-01, 9.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.278011 7 H s 159 3.860710 6 C s
171 -3.335959 6 C dxz 252 2.891411 10 C s
101 -2.863371 4 C s 155 -2.707720 6 C s
389 -2.687788 15 H s 194 2.440987 8 C s
281 -2.398471 11 C s 143 2.325100 5 C dyy
Vector 309 Occ=0.000000D+00 E= 4.308765D+00
MO Center= 1.3D-01, 5.6D-01, 2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 4.058445 11 C dyy 115 -3.391104 4 C dyz
209 3.015151 8 C dxy 170 2.860683 6 C dxy
281 2.870862 11 C s 151 -2.689832 6 C s
172 -2.637762 6 C dyy 277 2.611854 11 C s
198 2.597305 8 C s 266 -2.576130 10 C dxx
Vector 310 Occ=0.000000D+00 E= 4.400506D+00
MO Center= -5.5D-01, -9.9D-01, -7.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.219485 11 C py 99 2.787993 4 C py
198 -2.525851 8 C s 97 -2.095310 4 C s
253 -1.815299 10 C px 281 1.647289 11 C s
101 -1.580112 4 C s 130 1.552760 5 C s
343 1.555934 13 O s 317 -1.484142 12 N pz
Vector 311 Occ=0.000000D+00 E= 4.436942D+00
MO Center= -7.8D-01, 7.0D-01, -8.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.741422 6 C s 101 -6.667608 4 C s
103 -3.405066 4 C py 131 -3.161895 5 C px
72 -2.707061 3 O s 104 -2.624934 4 C pz
45 2.492607 2 N py 133 -2.191689 5 C pz
130 -2.046362 5 C s 160 -1.982994 6 C px
Vector 312 Occ=0.000000D+00 E= 4.523699D+00
MO Center= -2.7D-02, 5.0D-01, 9.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.637499 11 C s 126 3.426234 5 C s
97 2.459590 4 C s 277 1.583617 11 C s
93 -1.264450 4 C s 223 1.219385 9 O s
132 1.156914 5 C py 249 1.150827 10 C px
176 -1.104930 7 H s 122 -1.027662 5 C s
Vector 313 Occ=0.000000D+00 E= 4.609196D+00
MO Center= -2.0D-01, -9.4D-01, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.896004 4 C s 198 2.694656 8 C s
389 -2.598991 15 H s 143 2.218555 5 C dyy
159 -1.992589 6 C s 97 1.954454 4 C s
176 1.956467 7 H s 103 1.814197 4 C py
252 -1.763969 10 C s 133 1.619741 5 C pz
Vector 314 Occ=0.000000D+00 E= 4.691322D+00
MO Center= -6.4D-01, 1.5D+00, -8.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.275287 2 N s 126 -2.011782 5 C s
252 1.867936 10 C s 101 1.824935 4 C s
122 1.661664 5 C s 114 -1.626764 4 C dyy
248 -1.616459 10 C s 93 -1.546829 4 C s
159 -1.414830 6 C s 298 1.381111 11 C dyy
Vector 315 Occ=0.000000D+00 E= 4.749334D+00
MO Center= 1.2D-01, -2.7D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.599216 15 H s 176 -3.138664 7 H s
143 -2.912259 5 C dyy 97 -2.560382 4 C s
171 2.309141 6 C dxz 310 -2.080319 12 N s
93 2.003317 4 C s 159 -1.722432 6 C s
144 -1.687447 5 C dyz 101 1.658982 4 C s
Vector 316 Occ=0.000000D+00 E= 4.804769D+00
MO Center= -4.7D-01, 1.3D+00, -5.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.183784 6 C s 126 2.134513 5 C s
256 -1.576814 10 C s 298 -1.217344 11 C dyy
257 -1.094849 10 C px 283 -1.076956 11 C py
48 1.037282 2 N dxy 99 -0.999934 4 C py
54 -0.989975 2 N dxy 132 0.975552 5 C py
Vector 317 Occ=0.000000D+00 E= 4.828801D+00
MO Center= 8.5D-01, 5.3D-01, 9.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.242484 6 C s 194 1.642224 8 C s
389 1.441607 15 H s 177 -1.326698 7 H s
160 1.276397 6 C px 130 1.243936 5 C s
176 -1.208243 7 H s 126 1.187942 5 C s
200 -1.163258 8 C py 201 -1.158032 8 C pz
Vector 318 Occ=0.000000D+00 E= 4.853554D+00
MO Center= -2.4D-01, -6.1D-01, 4.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.668501 10 C s 256 2.380598 10 C s
281 -2.186859 11 C s 200 1.705183 8 C py
257 1.624831 10 C px 159 -1.569469 6 C s
310 -1.398799 12 N s 283 1.361186 11 C py
161 1.226253 6 C py 259 1.112834 10 C pz
Vector 319 Occ=0.000000D+00 E= 4.863864D+00
MO Center= -7.5D-01, 1.2D+00, -9.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.829694 10 C s 281 -2.363259 11 C s
126 -2.057772 5 C s 155 1.537296 6 C s
310 -1.477791 12 N s 97 1.228239 4 C s
39 1.202524 2 N s 389 -1.128849 15 H s
128 1.057553 5 C py 122 1.027267 5 C s
Vector 320 Occ=0.000000D+00 E= 4.898191D+00
MO Center= -4.2D-01, -1.6D+00, 1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.049009 11 C s 97 -3.265117 4 C s
252 -2.989151 10 C s 155 -2.532955 6 C s
126 1.725029 5 C s 254 -1.546724 10 C py
223 1.416628 9 O s 198 1.275436 8 C s
196 1.219819 8 C py 253 1.203669 10 C px
Vector 321 Occ=0.000000D+00 E= 4.995172D+00
MO Center= -4.8D-01, 5.6D-01, -4.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.299610 3 O s 310 2.216218 12 N s
45 -1.702682 2 N py 14 -1.624597 1 O s
281 -1.369416 11 C s 95 1.342212 4 C py
298 1.348462 11 C dyy 97 1.119821 4 C s
277 1.115817 11 C s 268 -1.085413 10 C dxz
Vector 322 Occ=0.000000D+00 E= 5.001113D+00
MO Center= -1.8D-01, -1.7D+00, 4.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.012008 13 O s 372 -2.148576 14 O s
317 -1.970315 12 N pz 315 -1.888791 12 N px
310 -1.483266 12 N s 314 -1.446907 12 N s
256 1.416840 10 C s 259 1.353491 10 C pz
97 1.222017 4 C s 328 -1.181774 12 N dyz
Vector 323 Occ=0.000000D+00 E= 5.022159D+00
MO Center= -5.5D-01, 1.4D+00, -9.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.377018 8 C s 343 -1.537726 13 O s
14 -1.527236 1 O s 130 -1.521402 5 C s
97 -1.375884 4 C s 317 1.146698 12 N pz
372 1.082572 14 O s 159 1.077062 6 C s
161 0.985087 6 C py 257 -0.965732 10 C px
Vector 324 Occ=0.000000D+00 E= 5.043115D+00
MO Center= -1.1D+00, 2.1D+00, -1.7D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 1.652790 10 C s 161 -1.157055 6 C py
257 -1.116118 10 C px 155 1.103799 6 C s
281 -1.054362 11 C s 131 1.020870 5 C px
101 1.005828 4 C s 7 -0.992863 1 O px
126 -0.982479 5 C s 104 0.963185 4 C pz
Vector 325 Occ=0.000000D+00 E= 5.045200D+00
MO Center= -4.4D-01, -9.0D-01, -7.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -5.036191 10 C s 198 4.840764 8 C s
257 -3.945474 10 C px 259 -3.513770 10 C pz
159 2.845706 6 C s 372 2.848314 14 O s
315 2.788454 12 N px 72 2.694496 3 O s
45 -2.566498 2 N py 14 -2.454436 1 O s
Vector 326 Occ=0.000000D+00 E= 5.056406D+00
MO Center= -5.9D-01, -4.7D-01, -3.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.563857 6 C s 198 -2.134398 8 C s
200 -2.058777 8 C py 281 -1.762260 11 C s
314 1.722141 12 N s 130 1.432746 5 C s
14 1.343106 1 O s 256 -1.242404 10 C s
258 1.239475 10 C py 43 -1.184344 2 N s
Vector 327 Occ=0.000000D+00 E= 5.058202D+00
MO Center= -7.1D-01, -2.0D+00, -3.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.436745 6 C s 256 -2.203856 10 C s
257 -1.991669 10 C px 97 1.616859 4 C s
14 1.460198 1 O s 283 -1.402732 11 C py
287 1.385628 11 C py 281 -1.333449 11 C s
45 1.315761 2 N py 200 -1.275152 8 C py
Vector 328 Occ=0.000000D+00 E= 5.073877D+00
MO Center= -1.6D-01, -6.5D-01, 1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.223240 8 C s 314 -2.225630 12 N s
130 -2.167392 5 C s 43 -2.014545 2 N s
281 -1.903356 11 C s 159 -1.708049 6 C s
101 1.649187 4 C s 97 1.631746 4 C s
194 -1.374071 8 C s 343 1.292362 13 O s
Vector 329 Occ=0.000000D+00 E= 5.088642D+00
MO Center= -4.4D-01, 1.1D+00, -7.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.361901 8 C s 130 -3.299591 5 C s
101 3.256673 4 C s 256 -3.172861 10 C s
257 -2.314748 10 C px 259 -2.118561 10 C pz
43 2.027503 2 N s 57 1.937164 2 N dyz
115 -1.813583 4 C dyz 102 1.720316 4 C px
Vector 330 Occ=0.000000D+00 E= 5.116270D+00
MO Center= 1.3D+00, -8.6D-01, 7.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.621860 6 C s 201 -1.928322 8 C pz
257 -1.741290 10 C px 256 -1.528907 10 C s
200 -1.512978 8 C py 314 -1.444943 12 N s
161 -1.421235 6 C py 198 -1.170786 8 C s
222 1.167303 9 O pz 122 -1.160130 5 C s
Vector 331 Occ=0.000000D+00 E= 5.150728D+00
MO Center= 8.4D-01, 1.3D+00, 9.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.516063 5 C dyy 151 -2.119314 6 C s
169 -1.956758 6 C dxx 171 -1.901219 6 C dxz
122 1.785625 5 C s 314 -1.751320 12 N s
256 1.652647 10 C s 152 1.602836 6 C px
259 1.544022 10 C pz 123 1.460154 5 C px
Vector 332 Occ=0.000000D+00 E= 5.197749D+00
MO Center= -2.8D-01, -1.4D+00, 1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.226686 12 N s 314 -5.776071 12 N s
281 -3.874041 11 C s 155 3.467314 6 C s
126 -3.231964 5 C s 39 3.032348 2 N s
43 -2.764699 2 N s 194 -2.768466 8 C s
343 2.443123 13 O s 248 -2.293067 10 C s
Vector 333 Occ=0.000000D+00 E= 5.237380D+00
MO Center= -4.9D-01, 1.3D+00, -7.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.396911 2 N s 281 -3.406809 11 C s
43 -3.388340 2 N s 93 -3.275291 4 C s
126 -3.208951 5 C s 114 -2.707069 4 C dyy
252 2.487893 10 C s 159 2.315273 6 C s
100 2.299803 4 C pz 279 2.176634 11 C py
Vector 334 Occ=0.000000D+00 E= 5.356938D+00
MO Center= 5.1D-01, -1.6D+00, 5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 3.620447 10 C s 200 3.129761 8 C py
159 -2.817091 6 C s 161 2.764436 6 C py
257 2.763636 10 C px 155 2.504418 6 C s
201 1.866651 8 C pz 196 -1.728449 8 C py
126 -1.716456 5 C s 157 -1.687412 6 C py
Vector 335 Occ=0.000000D+00 E= 5.430132D+00
MO Center= -2.5D-01, -1.7D+00, 3.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 2.379983 12 N dxz 198 1.828761 8 C s
312 -1.585507 12 N py 155 -1.522411 6 C s
57 -1.383302 2 N dyz 327 -1.349183 12 N dyy
101 1.294830 4 C s 268 -1.227691 10 C dxz
254 -1.132960 10 C py 194 1.107032 8 C s
Vector 336 Occ=0.000000D+00 E= 5.464887D+00
MO Center= -9.6D-02, 2.3D-01, -3.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.504334 2 N dyz 155 -2.227720 6 C s
126 2.142629 5 C s 267 2.008361 10 C dxy
196 1.985013 8 C py 277 1.633712 11 C s
328 1.622979 12 N dyz 100 -1.536749 4 C pz
270 1.504441 10 C dyz 253 1.454433 10 C px
Vector 337 Occ=0.000000D+00 E= 5.471384D+00
MO Center= -2.1D-01, 2.2D-01, -3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.736463 11 C py 57 2.241217 2 N dyz
253 -2.231247 10 C px 97 -2.217164 4 C s
281 1.857174 11 C s 99 1.844306 4 C py
114 -1.802230 4 C dyy 161 1.781270 6 C py
267 -1.735755 10 C dxy 279 1.617177 11 C py
Vector 338 Occ=0.000000D+00 E= 5.477648D+00
MO Center= -8.7D-01, 1.3D+00, -1.3D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.655030 4 C dyz 56 -1.896984 2 N dyy
281 -1.809617 11 C s 58 1.796158 2 N dzz
113 1.323338 4 C dxz 99 -1.306587 4 C py
42 1.252622 2 N pz 122 -1.170902 5 C s
8 -1.162899 1 O py 55 1.166755 2 N dxz
Vector 339 Occ=0.000000D+00 E= 6.340033D+00
MO Center= -5.9D-01, -1.8D+00, 1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 2.306116 10 C s 310 2.263163 12 N s
198 -2.061686 8 C s 314 -1.882590 12 N s
306 -1.841563 12 N s 326 -1.493501 12 N dxz
329 -1.409344 12 N dzz 324 -1.366861 12 N dxx
257 1.325675 10 C px 259 1.190989 10 C pz
Vector 340 Occ=0.000000D+00 E= 6.348337D+00
MO Center= 9.1D-01, -1.9D-01, 2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 2.309304 8 C s 176 2.123524 7 H s
209 -2.060026 8 C dxy 171 -1.857650 6 C dxz
208 1.789590 8 C dxx 39 -1.599967 2 N s
191 1.556087 8 C px 220 1.535662 9 O px
169 -1.442438 6 C dxx 122 1.414504 5 C s
Vector 341 Occ=0.000000D+00 E= 6.381486D+00
MO Center= 3.2D-01, 7.8D-01, -3.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.340255 8 C dxy 171 1.595937 6 C dxz
191 -1.596283 8 C px 176 -1.549125 7 H s
115 -1.490898 4 C dyz 66 1.419294 3 O py
56 1.404196 2 N dyy 298 1.388301 11 C dyy
314 1.357508 12 N s 39 -1.320335 2 N s
Vector 342 Occ=0.000000D+00 E= 6.437924D+00
MO Center= -1.1D+00, 2.2D+00, -1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.961857 2 N py 14 1.623991 1 O s
99 -1.631588 4 C py 41 1.515931 2 N py
38 1.493099 2 N pz 9 1.348847 1 O pz
72 -1.355256 3 O s 68 -1.297478 3 O s
10 1.290377 1 O s 66 1.278028 3 O py
Vector 343 Occ=0.000000D+00 E= 6.440118D+00
MO Center= -3.9D-01, -2.7D+00, 6.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 2.044186 12 N pz 343 -1.767016 13 O s
307 1.665119 12 N px 313 1.489288 12 N pz
328 -1.476070 12 N dyz 372 1.441430 14 O s
338 1.392862 13 O pz 368 1.312878 14 O s
325 -1.283532 12 N dxy 339 -1.240270 13 O s
Vector 344 Occ=0.000000D+00 E= 6.727317D+00
MO Center= -1.1D+00, 2.3D+00, -1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.422403 11 C s 19 -1.264286 1 O dxy
78 -0.830586 3 O dxz 159 0.775764 6 C s
126 -0.731637 5 C s 99 0.656808 4 C py
252 -0.657835 10 C s 25 0.613711 1 O dxy
101 -0.554862 4 C s 22 0.550200 1 O dyz
Vector 345 Occ=0.000000D+00 E= 6.740820D+00
MO Center= -3.7D-01, -2.8D+00, 7.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.149620 4 C s 155 1.103731 6 C s
283 -1.069682 11 C py 194 -1.042506 8 C s
256 0.826927 10 C s 351 -0.788694 13 O dyz
198 -0.705296 8 C s 347 0.701425 13 O dxx
252 -0.686795 10 C s 377 -0.685030 14 O dxy
Vector 346 Occ=0.000000D+00 E= 6.755468D+00
MO Center= -9.9D-01, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.964655 3 O dxz 19 0.910291 1 O dxy
39 -0.750056 2 N s 198 0.679478 8 C s
281 0.631152 11 C s 20 -0.620212 1 O dxz
130 -0.617296 5 C s 99 0.599254 4 C py
81 0.505908 3 O dzz 77 0.499355 3 O dxy
Vector 347 Occ=0.000000D+00 E= 6.779021D+00
MO Center= -4.3D-01, -2.6D+00, 4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.932303 4 C s 281 -1.477889 11 C s
283 -1.318284 11 C py 103 1.064552 4 C py
101 0.993191 4 C s 99 -0.880192 4 C py
253 0.822100 10 C px 377 -0.793016 14 O dxy
198 0.663452 8 C s 200 -0.633788 8 C py
Vector 348 Occ=0.000000D+00 E= 6.799455D+00
MO Center= 2.0D+00, -1.3D+00, 9.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.071024 9 O dyz 232 -0.862186 9 O dxy
343 -0.731119 13 O s 236 0.684827 9 O dzz
283 0.652023 11 C py 281 0.646865 11 C s
252 -0.618114 10 C s 99 0.591910 4 C py
241 -0.586950 9 O dyz 97 -0.563972 4 C s
Vector 349 Occ=0.000000D+00 E= 6.819845D+00
MO Center= -9.1D-01, 1.9D+00, -1.4D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.668786 2 N s 101 -1.176731 4 C s
159 1.113698 6 C s 78 -0.957851 3 O dxz
281 -0.932477 11 C s 99 -0.919992 4 C py
103 -0.780163 4 C py 314 -0.782631 12 N s
72 -0.700570 3 O s 132 0.660077 5 C py
Vector 350 Occ=0.000000D+00 E= 6.829157D+00
MO Center= -6.1D-01, -1.7D+00, 1.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.036839 12 N s 194 -1.240537 8 C s
159 1.208066 6 C s 256 -1.183258 10 C s
380 1.005374 14 O dyz 281 -0.886981 11 C s
348 -0.865965 13 O dxy 101 -0.847077 4 C s
254 0.823235 10 C py 343 -0.808713 13 O s
Vector 351 Occ=0.000000D+00 E= 6.836543D+00
MO Center= -7.6D-01, -1.5D+00, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.244101 12 N pz 343 -1.008070 13 O s
368 0.992776 14 O s 99 -0.957722 4 C py
311 0.957721 12 N px 380 -0.944811 14 O dyz
339 -0.937426 13 O s 41 0.897942 2 N py
126 0.885440 5 C s 348 -0.857564 13 O dxy
Vector 352 Occ=0.000000D+00 E= 6.839866D+00
MO Center= -7.4D-01, 4.0D-01, -8.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.367212 2 N py 256 1.154323 10 C s
68 -1.146955 3 O s 252 1.020976 10 C s
10 0.998911 1 O s 348 0.867681 13 O dxy
314 -0.861549 12 N s 259 0.805342 10 C pz
42 0.787697 2 N pz 368 -0.760335 14 O s
Vector 353 Occ=0.000000D+00 E= 6.861761D+00
MO Center= 2.2D+00, -1.2D+00, 1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.508598 8 C dxy 314 -1.317983 12 N s
212 1.077654 8 C dyz 235 1.074625 9 O dyz
233 1.063782 9 O dxz 170 1.007932 6 C dxy
266 -1.010701 10 C dxx 298 0.972875 11 C dyy
248 -0.950416 10 C s 126 0.915719 5 C s
Vector 354 Occ=0.000000D+00 E= 6.933493D+00
MO Center= -1.0D+00, 2.5D+00, -1.7D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.474797 11 C s 77 1.315452 3 O dxy
99 1.064572 4 C py 126 -1.029428 5 C s
83 -0.950989 3 O dxy 283 0.852186 11 C py
20 0.787633 1 O dxz 54 -0.624967 2 N dxy
80 -0.610430 3 O dyz 26 -0.594385 1 O dxz
Vector 355 Occ=0.000000D+00 E= 6.947939D+00
MO Center= -3.5D-01, -2.8D+00, 7.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.372392 11 C py 97 1.332876 4 C s
253 0.862437 10 C px 194 -0.833384 8 C s
348 0.831781 13 O dxy 252 -0.779007 10 C s
352 0.711801 13 O dzz 99 -0.661029 4 C py
380 0.646031 14 O dyz 155 0.634525 6 C s
Vector 356 Occ=0.000000D+00 E= 6.969046D+00
MO Center= -1.0D+00, 1.6D+00, -1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.668230 4 C s 126 -1.477572 5 C s
281 -1.437667 11 C s 77 1.012507 3 O dxy
252 0.823931 10 C s 155 0.731041 6 C s
83 -0.696095 3 O dxy 159 0.670470 6 C s
19 -0.660267 1 O dxy 20 -0.638164 1 O dxz
Vector 357 Occ=0.000000D+00 E= 6.988146D+00
MO Center= -7.2D-01, -2.1D+00, 1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.192085 11 C s 252 -2.705782 10 C s
155 -1.590089 6 C s 254 -1.493061 10 C py
126 1.475342 5 C s 97 -1.247882 4 C s
253 1.177459 10 C px 196 1.126979 8 C py
282 0.843959 11 C px 283 -0.818215 11 C py
Vector 358 Occ=0.000000D+00 E= 7.032300D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -1.091762 9 O dyz 233 1.053357 9 O dxz
241 0.809654 9 O dyz 239 -0.772605 9 O dxz
231 -0.740331 9 O dxx 254 -0.707993 10 C py
253 -0.696095 10 C px 281 0.665744 11 C s
159 0.659670 6 C s 212 0.564726 8 C dyz
Vector 359 Occ=0.000000D+00 E= 7.040399D+00
MO Center= -1.0D+00, 2.4D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.231478 3 O dyz 155 -1.052466 6 C s
41 -1.019482 2 N py 22 -0.854190 1 O dyz
86 -0.857593 3 O dyz 10 -0.794628 1 O s
99 0.783989 4 C py 68 0.767764 3 O s
42 -0.726772 2 N pz 97 -0.652211 4 C s
Vector 360 Occ=0.000000D+00 E= 7.046716D+00
MO Center= -4.8D-01, -2.8D+00, 5.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.321629 11 C s 97 -1.082341 4 C s
349 -0.950793 13 O dxz 252 -0.939829 10 C s
313 0.874969 12 N pz 378 0.784458 14 O dxz
339 -0.743860 13 O s 368 0.728993 14 O s
377 -0.693072 14 O dxy 194 0.688626 8 C s
Vector 361 Occ=0.000000D+00 E= 7.178032D+00
MO Center= -5.7D-01, -2.3D+00, 3.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.604574 12 N s 281 1.580696 11 C s
314 -1.500104 12 N s 312 -1.397327 12 N py
256 1.244664 10 C s 97 -1.080918 4 C s
254 -1.076313 10 C py 99 0.998525 4 C py
377 -1.002534 14 O dxy 383 0.973346 14 O dxy
Vector 362 Occ=0.000000D+00 E= 7.181951D+00
MO Center= -1.0D+00, 1.9D+00, -1.5D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.354646 2 N s 97 -2.244016 4 C s
283 1.783587 11 C py 43 1.653789 2 N s
100 1.529784 4 C pz 252 1.514546 10 C s
42 1.328209 2 N pz 41 -1.205031 2 N py
80 -1.082287 3 O dyz 57 1.019846 2 N dyz
Vector 363 Occ=0.000000D+00 E= 7.275726D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.381096 6 C s 155 -2.024778 6 C s
211 -1.744747 8 C dyy 223 1.593661 9 O s
209 1.348351 8 C dxy 151 1.274042 6 C s
256 -1.271781 10 C s 200 -1.192296 8 C py
101 -1.151078 4 C s 210 1.156673 8 C dxz
Vector 364 Occ=0.000000D+00 E= 7.285768D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.974988 9 O s 252 -4.085156 10 C s
155 -3.002783 6 C s 195 -2.974027 8 C px
208 -2.649808 8 C dxx 194 2.371758 8 C s
126 2.207611 5 C s 224 -2.218407 9 O px
196 2.096119 8 C py 225 1.977216 9 O py
Vector 365 Occ=0.000000D+00 E= 7.382529D+00
MO Center= -9.3D-01, 2.2D+00, -1.5D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.509416 3 O s 10 2.831024 1 O s
43 2.452811 2 N s 198 2.335871 8 C s
256 -2.180128 10 C s 70 -1.724221 3 O py
39 -1.616119 2 N s 281 -1.554139 11 C s
101 1.459875 4 C s 35 -1.392032 2 N s
Vector 366 Occ=0.000000D+00 E= 7.385298D+00
MO Center= -5.3D-01, -2.5D+00, 4.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.198327 14 O s 339 3.037251 13 O s
314 2.790247 12 N s 155 2.262021 6 C s
126 -1.960291 5 C s 312 1.872200 12 N py
194 -1.549094 8 C s 198 -1.537483 8 C s
310 -1.424190 12 N s 223 -1.358064 9 O s
Vector 367 Occ=0.000000D+00 E= 7.430515D+00
MO Center= -5.7D-01, -2.1D+00, 3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.927043 13 O s 368 -3.896149 14 O s
313 -2.673309 12 N pz 311 -2.409843 12 N px
68 1.649814 3 O s 252 1.249294 10 C s
10 -1.215637 1 O s 342 -1.185800 13 O pz
41 -1.173040 2 N py 369 -1.157279 14 O px
Vector 368 Occ=0.000000D+00 E= 7.450811D+00
MO Center= -1.0D+00, 1.6D+00, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.082188 1 O s 68 -4.083416 3 O s
41 3.456578 2 N py 99 -3.448574 4 C py
281 -3.020471 11 C s 42 2.581482 2 N pz
97 2.530021 4 C s 283 -2.417362 11 C py
13 1.765955 1 O pz 155 1.708288 6 C s
Vector 369 Occ=0.000000D+00 E= 8.567178D+00
MO Center= -3.9D-01, 1.3D-01, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.398439 11 C s 281 3.455248 11 C s
93 3.341867 4 C s 97 3.356870 4 C s
248 2.849869 10 C s 43 -2.436358 2 N s
252 2.414679 10 C s 289 -2.304897 11 C dxx
294 -2.307595 11 C dzz 292 -2.230770 11 C dyy
Vector 370 Occ=0.000000D+00 E= 8.647704D+00
MO Center= 7.5D-01, 1.2D+00, 9.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.842975 5 C s 151 4.438667 6 C s
155 4.064691 6 C s 126 3.504087 5 C s
159 -2.462108 6 C s 101 2.440227 4 C s
137 -2.148408 5 C dyy 139 -2.142360 5 C dzz
168 -2.146886 6 C dzz 134 -2.131175 5 C dxx
Vector 371 Occ=0.000000D+00 E= 8.798676D+00
MO Center= -3.8D-02, 1.5D-01, 2.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.713265 4 C s 252 -5.709023 10 C s
248 -4.266695 10 C s 93 4.116608 4 C s
314 3.152700 12 N s 43 -2.410546 2 N s
260 2.185061 10 C dxx 265 2.186607 10 C dzz
263 2.174835 10 C dyy 105 -2.140035 4 C dxx
Vector 372 Occ=0.000000D+00 E= 8.850357D+00
MO Center= 1.4D+00, -3.2D-01, 8.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.601952 8 C s 190 5.726612 8 C s
198 -3.188397 8 C s 202 -2.950813 8 C dxx
205 -2.930365 8 C dyy 207 -2.919491 8 C dzz
159 -2.675686 6 C s 208 -2.645276 8 C dxx
211 -2.534536 8 C dyy 213 -2.536691 8 C dzz
Vector 373 Occ=0.000000D+00 E= 8.948751D+00
MO Center= 7.7D-01, 8.8D-01, 8.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.164843 6 C s 126 -6.415093 5 C s
159 -4.837733 6 C s 194 -3.615544 8 C s
151 3.542876 6 C s 122 -3.288259 5 C s
256 2.447844 10 C s 281 2.367988 11 C s
101 2.291724 4 C s 169 -2.180007 6 C dxx
Vector 374 Occ=0.000000D+00 E= 9.015622D+00
MO Center= -2.1D-01, 2.4D-01, -7.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.361973 11 C s 97 -8.307586 4 C s
252 -6.924205 10 C s 126 4.391495 5 C s
277 3.462911 11 C s 155 -3.367738 6 C s
43 2.933645 2 N s 93 -2.834722 4 C s
248 -2.771979 10 C s 194 2.754007 8 C s
Vector 375 Occ=0.000000D+00 E= 1.270628D+01
MO Center= -7.5D-01, 9.0D-01, -8.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.068432 2 N s 35 5.853428 2 N s
306 -3.610212 12 N s 310 -3.617464 12 N s
47 -2.768254 2 N dxx 50 -2.747707 2 N dyy
52 -2.758576 2 N dzz 198 2.335834 8 C s
53 -2.254421 2 N dxx 56 -2.252349 2 N dyy
Vector 376 Occ=0.000000D+00 E= 1.271732D+01
MO Center= -5.0D-01, -1.1D+00, -3.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.224264 12 N s 306 5.802416 12 N s
39 4.115776 2 N s 35 3.516257 2 N s
318 -2.754651 12 N dxx 321 -2.765571 12 N dyy
323 -2.755716 12 N dzz 256 2.500707 10 C s
324 -2.292225 12 N dxx 327 -2.288840 12 N dyy
Vector 377 Occ=0.000000D+00 E= 1.779190D+01
MO Center= 1.6D-01, -1.1D+00, 8.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.700286 12 N s 223 -4.402593 9 O s
219 -4.172917 9 O s 364 3.951328 14 O s
43 -3.780626 2 N s 368 3.525882 14 O s
335 3.250553 13 O s 339 3.261786 13 O s
6 -2.841962 1 O s 343 -2.760521 13 O s
Vector 378 Occ=0.000000D+00 E= 1.781240D+01
MO Center= 5.7D-01, -1.8D+00, 6.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.086308 12 N s 223 5.083960 9 O s
219 4.743844 9 O s 364 3.929645 14 O s
335 3.807066 13 O s 368 3.764707 14 O s
339 3.489319 13 O s 43 3.297982 2 N s
372 -3.195149 14 O s 343 -3.025224 13 O s
Vector 379 Occ=0.000000D+00 E= 1.783735D+01
MO Center= -9.5D-02, 1.2D+00, -9.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.112815 2 N s 101 -5.185234 4 C s
6 4.787326 1 O s 10 4.633782 1 O s
159 4.427680 6 C s 223 -4.407563 9 O s
219 -4.048902 9 O s 64 4.021633 3 O s
68 3.873976 3 O s 72 -3.819915 3 O s
Vector 380 Occ=0.000000D+00 E= 1.801336D+01
MO Center= -8.2D-01, 6.7D-01, -8.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.297898 3 O s 14 -5.180384 1 O s
68 -5.155989 3 O s 64 -4.525168 3 O s
10 4.429628 1 O s 343 4.354095 13 O s
372 -3.916828 14 O s 6 3.894148 1 O s
159 -3.877076 6 C s 45 -3.687400 2 N py
Vector 381 Occ=0.000000D+00 E= 1.803516D+01
MO Center= -6.5D-01, -9.3D-01, -1.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.619566 13 O s 372 -5.818252 14 O s
339 -5.200383 13 O s 72 -5.046151 3 O s
368 4.594469 14 O s 14 4.430474 1 O s
335 -4.430972 13 O s 68 4.010987 3 O s
364 3.969929 14 O s 198 -3.891429 8 C s
Vector 382 Occ=0.000000D+00 E= 3.489946D+01
MO Center= 7.1D-01, 6.6D-01, 7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.467529 6 C s 101 4.445264 4 C s
155 4.314203 6 C s 151 3.660983 6 C s
314 -3.517738 12 N s 126 3.367312 5 C s
194 3.304521 8 C s 122 3.156435 5 C s
147 -2.704916 6 C s 43 -2.637096 2 N s
Vector 383 Occ=0.000000D+00 E= 3.563089D+01
MO Center= 2.7D-01, -3.3D-01, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.994952 8 C s 281 -5.022043 11 C s
277 -4.937216 11 C s 252 -3.417210 10 C s
273 3.167918 11 C s 190 2.942587 8 C s
198 -2.722306 8 C s 186 -2.678066 8 C s
211 -2.248676 8 C dyy 208 -2.073019 8 C dxx
Vector 384 Occ=0.000000D+00 E= 3.573107D+01
MO Center= 5.5D-01, 6.2D-01, 5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.023746 8 C s 126 -5.243937 5 C s
198 -4.706197 8 C s 122 -3.894467 5 C s
281 3.273374 11 C s 190 3.062401 8 C s
118 2.958573 5 C s 130 2.960638 5 C s
252 -2.825893 10 C s 159 -2.783817 6 C s
Vector 385 Occ=0.000000D+00 E= 3.586319D+01
MO Center= 8.5D-01, 4.4D-01, 8.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.972903 6 C s 159 -5.530469 6 C s
126 -5.057610 5 C s 252 -4.684952 10 C s
151 3.679519 6 C s 194 -3.397051 8 C s
147 -3.338846 6 C s 248 -3.156650 10 C s
101 2.847878 4 C s 169 -2.665687 6 C dxx
Vector 386 Occ=0.000000D+00 E= 3.613327D+01
MO Center= -1.9D-01, 5.8D-01, -6.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.430258 4 C s 252 -5.107831 10 C s
93 4.828711 4 C s 89 -3.704747 4 C s
248 -3.220919 10 C s 43 -3.202674 2 N s
111 -2.569708 4 C dxx 116 -2.468938 4 C dzz
114 -2.359207 4 C dyy 244 2.342299 10 C s
Vector 387 Occ=0.000000D+00 E= 3.646434D+01
MO Center= 4.2D-03, 3.1D-01, 1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.243587 11 C s 97 -6.832604 4 C s
252 -6.513663 10 C s 126 4.532407 5 C s
248 -3.405466 10 C s 277 3.383566 11 C s
194 3.327954 8 C s 155 -3.177663 6 C s
122 3.075894 5 C s 93 -2.833035 4 C s
Vector 388 Occ=0.000000D+00 E= 5.107741D+01
MO Center= -6.8D-01, 2.9D-01, -6.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.291033 2 N s 310 -5.201133 12 N s
35 4.249950 2 N s 306 -3.523132 12 N s
31 -3.465372 2 N s 198 2.964849 8 C s
302 2.874518 12 N s 256 -2.658441 10 C s
53 -2.116708 2 N dxx 58 -2.099210 2 N dzz
Vector 389 Occ=0.000000D+00 E= 5.116511D+01
MO Center= -5.8D-01, -5.4D-01, -2.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.510555 12 N s 39 5.664892 2 N s
306 4.191305 12 N s 302 -3.470852 12 N s
35 3.447314 2 N s 31 -2.879717 2 N s
256 2.588841 10 C s 327 -2.211249 12 N dyy
324 -2.132363 12 N dxx 329 -2.079933 12 N dzz
Vector 390 Occ=0.000000D+00 E= 6.750459D+01
MO Center= -3.9D-01, -1.5D+00, -2.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.479075 12 N s 368 4.486296 14 O s
43 -3.848448 2 N s 339 3.568217 13 O s
372 -3.572114 14 O s 364 3.344561 14 O s
343 -3.181534 13 O s 223 -2.943632 9 O s
256 -2.789620 10 C s 360 -2.777979 14 O s
Vector 391 Occ=0.000000D+00 E= 6.753720D+01
MO Center= 1.3D+00, -1.4D+00, 7.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.449063 9 O s 314 5.463943 12 N s
219 4.011041 9 O s 43 3.671364 2 N s
198 3.457563 8 C s 215 -3.439646 9 O s
343 -2.997396 13 O s 339 2.945769 13 O s
368 2.539575 14 O s 155 -2.412319 6 C s
Vector 392 Occ=0.000000D+00 E= 6.771939D+01
MO Center= -3.4D-01, 1.1D+00, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.131022 2 N s 101 -5.666178 4 C s
10 4.929426 1 O s 159 4.766743 6 C s
14 -4.122935 1 O s 223 -3.956893 9 O s
72 -3.885736 3 O s 68 3.745766 3 O s
6 3.448871 1 O s 103 -3.282228 4 C py
Vector 393 Occ=0.000000D+00 E= 6.834934D+01
MO Center= -7.3D-01, 3.5D-01, -6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.892339 3 O s 343 5.408990 13 O s
14 -5.277913 1 O s 68 -5.230893 3 O s
159 -4.733799 6 C s 372 -4.751090 14 O s
339 -4.184407 13 O s 10 4.086693 1 O s
45 -3.972523 2 N py 368 3.624884 14 O s
Vector 394 Occ=0.000000D+00 E= 6.846326D+01
MO Center= -6.4D-01, -5.3D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.209732 13 O s 72 -6.294422 3 O s
372 -6.161101 14 O s 14 5.359025 1 O s
339 -5.248490 13 O s 68 4.627009 3 O s
198 -4.431841 8 C s 368 4.399110 14 O s
45 4.142196 2 N py 317 -4.153292 12 N pz
center of mass
--------------
x = -0.01945764 y = -0.03938699 z = -0.03072993
moments of inertia (a.u.)
------------------
3427.131602917143 283.244791811563 -630.993728726225
283.244791811563 1644.402005789820 825.768748635786
-630.993728726225 825.768748635786 3408.928523296294
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.543336 0.028384 0.028384 0.486567
1 0 1 0 1.225318 0.516178 0.516178 0.192962
1 0 0 1 0.830207 0.431239 0.431239 -0.032270
2 2 0 0 -55.865779 -235.215932 -235.215932 414.566085
2 1 1 0 2.693128 69.037847 69.037847 -135.382565
2 1 0 1 -3.055342 -163.165019 -163.165019 323.274696
2 0 2 0 -63.189786 -689.011275 -689.011275 1314.832764
2 0 1 1 8.077599 205.787658 205.787658 -403.497717
2 0 0 2 -56.440909 -240.327404 -240.327404 424.213900
Line search:
step= 1.00 grad=-1.0D-06 hess= 5.4D-07 energy= -714.572684 mode=accept
new step= 1.00 predicted energy= -714.572684
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 11
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.42169633 1.58770077 -2.33148058
2 N 7.0000 -0.90759359 2.11794299 -1.37071127
3 O 8.0000 -0.69368109 3.30435589 -1.22604057
4 C 6.0000 -0.51761795 1.24392303 -0.27532079
5 C 6.0000 0.35749679 1.73793509 0.78433129
6 C 6.0000 1.30566239 0.90960161 1.24603343
7 H 1.0000 2.08697242 1.24876818 1.91281550
8 C 6.0000 1.44387993 -0.50867601 0.79573192
9 O 8.0000 2.37227884 -1.20109907 1.08807198
10 C 6.0000 0.18111468 -1.03868092 0.08964911
11 C 6.0000 -0.56473057 -0.07101994 -0.37054750
12 N 7.0000 -0.34313354 -2.35532884 0.46429804
13 O 8.0000 0.16706111 -2.90941793 1.40925506
14 O 8.0000 -1.25275968 -2.77068966 -0.22026586
15 H 1.0000 0.32114336 2.78974673 1.03941539
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 749.9326983647
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.4865671343 0.1929619673 -0.0322702678
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 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 : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37852E-06
Largest S eigenvalue : 5.54515E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.38D-06 1.65D-06 5.55D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Time after variat. SCF: 4561.4
Time prior to 1st pass: 4561.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250246
Stack Space remaining (MW): 62.26 62256748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -714.5726841244 -1.46D+03 1.03D-05 2.72D-06 4593.6
d= 0,ls=0.0,diis 2 -714.5726823918 1.73D-06 7.68D-06 2.13D-05 4624.3
d= 0,ls=0.0,diis 3 -714.5726843767 -1.98D-06 4.74D-07 6.13D-08 4655.6
d= 0,ls=0.0,diis 4 -714.5726843840 -7.36D-09 1.62D-07 6.91D-09 4686.7
Total DFT energy = -714.572684384040
One electron energy = -2462.142748817728
Coulomb energy = 1086.708956183469
Exchange-Corr. energy = -89.071590114464
Nuclear repulsion energy = 749.932698364683
Numeric. integr. density = 92.000005278979
Total iterative time = 125.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.928395D+01
MO Center= -6.9D-01, 3.3D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552763 3 O s 60 0.464463 3 O s
72 -0.049961 3 O s 68 0.037857 3 O s
43 0.036903 2 N s 101 -0.034816 4 C s
159 0.031213 6 C s
Vector 2 Occ=2.000000D+00 E=-1.928229D+01
MO Center= -1.4D+00, 1.6D+00, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552756 1 O s 2 0.464502 1 O s
14 -0.041699 1 O s 10 0.036450 1 O s
43 0.032290 2 N s
Vector 3 Occ=2.000000D+00 E=-1.927790D+01
MO Center= 2.4D+00, -1.2D+00, 1.1D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552679 9 O s 215 0.464489 9 O s
223 0.037680 9 O s
Vector 4 Occ=2.000000D+00 E=-1.927783D+01
MO Center= 1.7D-01, -2.9D+00, 1.4D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552691 13 O s 331 0.464426 13 O s
343 -0.047642 13 O s 339 0.037320 13 O s
314 0.036076 12 N s
Vector 5 Occ=2.000000D+00 E=-1.927557D+01
MO Center= -1.3D+00, -2.8D+00, -2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552756 14 O s 360 0.464513 14 O s
372 -0.041708 14 O s 368 0.035704 14 O s
314 0.026683 12 N s
Vector 6 Occ=2.000000D+00 E=-1.467084D+01
MO Center= -9.1D-01, 2.1D+00, -1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559289 2 N s 31 0.459266 2 N s
39 0.043255 2 N s
Vector 7 Occ=2.000000D+00 E=-1.466715D+01
MO Center= -3.4D-01, -2.4D+00, 4.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.559292 12 N s 302 0.459266 12 N s
310 0.042808 12 N s
Vector 8 Occ=2.000000D+00 E=-1.039460D+01
MO Center= 1.4D+00, -5.1D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565139 8 C s 186 0.455170 8 C s
194 0.054960 8 C s 190 0.025058 8 C s
Vector 9 Occ=2.000000D+00 E=-1.035907D+01
MO Center= -5.2D-01, 1.2D+00, -2.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564819 4 C s 89 0.454449 4 C s
97 0.063075 4 C s 93 0.031137 4 C s
Vector 10 Occ=2.000000D+00 E=-1.035376D+01
MO Center= 1.8D-01, -1.0D+00, 8.8D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.564254 10 C s 244 0.454103 10 C s
252 0.053733 10 C s 272 0.031211 11 C s
248 0.030887 10 C s 273 0.025209 11 C s
Vector 11 Occ=2.000000D+00 E=-1.034327D+01
MO Center= -5.6D-01, -7.3D-02, -3.7D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.563832 11 C s 273 0.453875 11 C s
281 0.053876 11 C s 277 0.035567 11 C s
243 -0.031481 10 C s 159 -0.029302 6 C s
244 -0.025304 10 C s
Vector 12 Occ=2.000000D+00 E=-1.032207D+01
MO Center= 3.6D-01, 1.7D+00, 7.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564808 5 C s 118 0.454718 5 C s
126 0.046050 5 C s 122 0.031015 5 C s
198 0.026212 8 C s
Vector 13 Occ=2.000000D+00 E=-1.030773D+01
MO Center= 1.3D+00, 9.1D-01, 1.2D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564794 6 C s 147 0.454768 6 C s
155 0.049014 6 C s 159 -0.037212 6 C s
101 0.029163 4 C s 151 0.028374 6 C s
Vector 14 Occ=2.000000D+00 E=-1.316986D+00
MO Center= -9.8D-01, 2.3D+00, -1.6D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.400568 2 N s 6 0.262930 1 O s
64 0.263697 3 O s 10 0.145637 1 O s
68 0.145285 3 O s 31 -0.140814 2 N s
39 0.123550 2 N s 30 -0.093410 2 N s
2 -0.090214 1 O s 60 -0.090448 3 O s
Vector 15 Occ=2.000000D+00 E=-1.312444D+00
MO Center= -4.3D-01, -2.6D+00, 5.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.402160 12 N s 335 0.267895 13 O s
364 0.260138 14 O s 339 0.144129 13 O s
368 0.141813 14 O s 302 -0.140954 12 N s
310 0.122825 12 N s 301 -0.093509 12 N s
331 -0.091660 13 O s 360 -0.089111 14 O s
Vector 16 Occ=2.000000D+00 E=-1.156750D+00
MO Center= 2.0D+00, -1.0D+00, 9.8D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.472579 9 O s 223 0.298898 9 O s
190 0.222204 8 C s 215 -0.160821 9 O s
214 -0.104357 9 O s 186 -0.097485 8 C s
220 -0.089626 9 O px 194 0.088401 8 C s
191 0.077840 8 C px 364 -0.068912 14 O s
Vector 17 Occ=2.000000D+00 E=-1.139481D+00
MO Center= -9.9D-01, 2.3D+00, -1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.354050 1 O s 64 -0.355006 3 O s
68 -0.242184 3 O s 10 0.239683 1 O s
37 -0.172332 2 N py 2 -0.120110 1 O s
60 0.120544 3 O s 33 -0.118606 2 N py
38 -0.111038 2 N pz 66 0.086743 3 O py
Vector 18 Occ=2.000000D+00 E=-1.134298D+00
MO Center= -4.0D-01, -2.6D+00, 5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.351922 13 O s 364 -0.350713 14 O s
339 0.230309 13 O s 368 -0.227356 14 O s
309 0.163219 12 N pz 307 0.140728 12 N px
331 -0.119027 13 O s 360 0.118581 14 O s
305 0.112624 12 N pz 303 0.097135 12 N px
Vector 19 Occ=2.000000D+00 E=-9.835963D-01
MO Center= -3.7D-02, 4.7D-01, 4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.276323 4 C s 277 0.263648 11 C s
248 0.206894 10 C s 122 0.190850 5 C s
151 0.125631 6 C s 89 -0.099999 4 C s
273 -0.096651 11 C s 190 0.090234 8 C s
223 -0.085921 9 O s 219 -0.082436 9 O s
Vector 20 Occ=2.000000D+00 E=-9.001956D-01
MO Center= -1.5D-01, -2.8D-01, 2.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.320127 10 C s 93 -0.208610 4 C s
122 -0.153604 5 C s 308 0.133902 12 N py
364 -0.117700 14 O s 244 -0.114930 10 C s
306 0.114201 12 N s 314 -0.114217 12 N s
335 -0.107086 13 O s 198 0.096189 8 C s
Vector 21 Occ=2.000000D+00 E=-8.630866D-01
MO Center= 4.0D-01, 1.1D+00, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.319269 6 C s 122 0.218652 5 C s
93 -0.166834 4 C s 277 -0.135836 11 C s
35 -0.126046 2 N s 190 0.120121 8 C s
147 -0.117207 6 C s 6 0.115296 1 O s
155 0.111124 6 C s 43 0.105599 2 N s
Vector 22 Occ=2.000000D+00 E=-7.883403D-01
MO Center= -3.0D-01, -3.4D-01, -2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.256682 11 C s 306 -0.215581 12 N s
250 0.154322 10 C py 335 0.152132 13 O s
35 -0.149983 2 N s 308 -0.143021 12 N py
364 0.137365 14 O s 95 -0.133997 4 C py
339 0.132923 13 O s 314 0.129762 12 N s
Vector 23 Occ=2.000000D+00 E=-7.437040D-01
MO Center= 3.8D-01, 6.9D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.263524 8 C s 122 -0.228505 5 C s
35 0.193187 2 N s 219 -0.147192 9 O s
151 0.136573 6 C s 6 -0.133918 1 O s
223 -0.126273 9 O s 10 -0.114677 1 O s
126 -0.113567 5 C s 64 -0.112838 3 O s
Vector 24 Occ=2.000000D+00 E=-6.737909D-01
MO Center= 2.2D-01, 4.6D-02, 3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.195044 12 N s 248 -0.177739 10 C s
151 0.176543 6 C s 122 -0.171768 5 C s
364 -0.143879 14 O s 256 0.141952 10 C s
368 -0.136954 14 O s 95 -0.134918 4 C py
277 0.131700 11 C s 335 -0.123878 13 O s
Vector 25 Occ=2.000000D+00 E=-6.602992D-01
MO Center= 3.1D-01, 9.1D-02, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.238417 8 C s 277 -0.165700 11 C s
93 0.162347 4 C s 35 -0.154565 2 N s
249 0.146483 10 C px 279 0.135718 11 C py
223 -0.127615 9 O s 219 -0.124430 9 O s
151 -0.121297 6 C s 6 0.119222 1 O s
Vector 26 Occ=2.000000D+00 E=-6.254444D-01
MO Center= -7.1D-01, 1.2D+00, -9.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.217269 3 O s 64 0.201569 3 O s
6 0.191904 1 O s 10 0.188646 1 O s
35 -0.186304 2 N s 38 0.147069 2 N pz
66 0.136326 3 O py 8 -0.130815 1 O py
339 0.128203 13 O s 335 0.126759 13 O s
Vector 27 Occ=2.000000D+00 E=-6.122654D-01
MO Center= -5.2D-01, -1.3D+00, -2.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.202326 14 O s 364 0.196340 14 O s
339 0.148341 13 O s 306 -0.144977 12 N s
367 -0.142989 14 O pz 335 0.139539 13 O s
307 0.132319 12 N px 308 0.131271 12 N py
336 0.129124 13 O px 256 -0.124404 10 C s
Vector 28 Occ=2.000000D+00 E=-6.046576D-01
MO Center= -7.7D-01, 1.5D+00, -1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.273373 2 N px 32 0.172967 2 N px
40 0.167980 2 N px 65 0.149637 3 O px
7 0.147942 1 O px 198 0.134728 8 C s
38 -0.121962 2 N pz 287 0.115486 11 C py
69 0.107977 3 O px 11 0.106237 1 O px
Vector 29 Occ=2.000000D+00 E=-5.991181D-01
MO Center= -3.3D-01, -1.0D+00, 1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.404258 6 C s 101 -0.274786 4 C s
308 -0.190697 12 N py 256 -0.165404 10 C s
252 0.163496 10 C s 103 -0.145989 4 C py
307 0.136651 12 N px 309 -0.133967 12 N pz
36 -0.131409 2 N px 338 -0.126267 13 O pz
Vector 30 Occ=2.000000D+00 E=-5.838393D-01
MO Center= -2.1D-01, 1.7D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.220605 8 C s 309 -0.168272 12 N pz
68 -0.163624 3 O s 10 0.149394 1 O s
37 0.141652 2 N py 130 -0.140115 5 C s
64 -0.139314 3 O s 66 -0.135223 3 O py
6 0.129147 1 O s 339 0.129216 13 O s
Vector 31 Occ=2.000000D+00 E=-5.670440D-01
MO Center= -5.8D-01, -6.7D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.272482 6 C s 339 0.195848 13 O s
101 -0.187870 4 C s 368 -0.186898 14 O s
335 0.167105 13 O s 10 -0.166005 1 O s
364 -0.157145 14 O s 309 -0.149729 12 N pz
68 0.145393 3 O s 66 0.134940 3 O py
Vector 32 Occ=2.000000D+00 E=-5.534718D-01
MO Center= 3.9D-01, -8.4D-02, 4.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.139661 9 O py 124 0.130746 5 C py
307 0.122824 12 N px 159 -0.118639 6 C s
368 0.115576 14 O s 256 0.112026 10 C s
152 0.108889 6 C px 219 -0.108328 9 O s
123 -0.107166 5 C px 10 -0.106423 1 O s
Vector 33 Occ=2.000000D+00 E=-5.493613D-01
MO Center= 8.6D-01, 1.5D-01, 5.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.179931 9 O px 219 0.175305 9 O s
223 0.173362 9 O s 192 0.137370 8 C py
216 0.126128 9 O px 224 0.123093 9 O px
124 -0.118335 5 C py 101 -0.107679 4 C s
66 0.100653 3 O py 190 -0.101001 8 C s
Vector 34 Occ=2.000000D+00 E=-5.101332D-01
MO Center= 1.4D+00, -1.5D-01, 9.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.190040 8 C px 223 -0.169011 9 O s
221 0.166424 9 O py 222 -0.153952 9 O pz
124 -0.127832 5 C py 187 0.124968 8 C px
219 -0.120905 9 O s 154 -0.119412 6 C pz
217 0.115215 9 O py 226 -0.114421 9 O pz
Vector 35 Occ=2.000000D+00 E=-4.906426D-01
MO Center= 1.5D+00, -3.8D-01, 7.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.205296 8 C pz 220 -0.190578 9 O px
222 0.175118 9 O pz 226 0.148405 9 O pz
152 -0.139566 6 C px 224 -0.135756 9 O px
189 0.131839 8 C pz 216 -0.130009 9 O px
197 0.122975 8 C pz 218 0.114828 9 O pz
Vector 36 Occ=2.000000D+00 E=-4.773604D-01
MO Center= 9.2D-01, 1.1D+00, 9.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.166574 7 H s 192 -0.144117 8 C py
389 -0.133386 15 H s 175 0.126801 7 H s
124 -0.123982 5 C py 154 0.119010 6 C pz
256 -0.118624 10 C s 93 0.113774 4 C s
220 -0.109505 9 O px 125 -0.106789 5 C pz
Vector 37 Occ=2.000000D+00 E=-4.289955D-01
MO Center= 3.1D-01, 2.6D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.331714 8 C s 130 -0.217054 5 C s
101 0.185193 4 C s 222 0.185794 9 O pz
94 0.166238 4 C px 159 -0.163314 6 C s
226 0.156142 9 O pz 98 0.154104 4 C px
280 -0.139388 11 C pz 102 0.136747 4 C px
Vector 38 Occ=2.000000D+00 E=-3.771547D-01
MO Center= -4.7D-01, 1.3D+00, -6.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.234161 3 O pz 71 0.215313 3 O pz
63 0.159703 3 O pz 65 0.143128 3 O px
9 0.141575 1 O pz 69 0.130359 3 O px
97 -0.120046 4 C s 280 0.120117 11 C pz
336 0.113471 13 O px 13 0.109879 1 O pz
Vector 39 Occ=2.000000D+00 E=-3.736976D-01
MO Center= 1.0D-01, -1.6D+00, 3.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.245828 14 O py 370 0.220707 14 O py
252 -0.215794 10 C s 256 -0.212146 10 C s
159 0.190000 6 C s 221 -0.174840 9 O py
362 0.168791 14 O py 225 -0.153618 9 O py
257 -0.151006 10 C px 281 0.147648 11 C s
Vector 40 Occ=2.000000D+00 E=-3.711597D-01
MO Center= -7.2D-01, 1.7D+00, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.250827 1 O px 11 0.219544 1 O px
65 -0.220469 3 O px 69 -0.196927 3 O px
67 0.181733 3 O pz 3 0.168953 1 O px
71 0.162268 3 O pz 61 -0.147579 3 O px
63 0.122664 3 O pz 283 0.100315 11 C py
Vector 41 Occ=2.000000D+00 E=-3.645075D-01
MO Center= -4.8D-01, -6.0D-01, -1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.164593 14 O pz 336 0.159869 13 O px
281 0.158052 11 C s 371 0.145985 14 O pz
340 0.137375 13 O px 159 0.131714 6 C s
337 -0.127738 13 O py 365 -0.128016 14 O px
9 -0.126427 1 O pz 13 -0.117543 1 O pz
Vector 42 Occ=2.000000D+00 E=-3.617857D-01
MO Center= -7.2D-01, -5.4D-01, -5.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.309675 8 C s 8 0.207068 1 O py
130 -0.201574 5 C s 337 0.200587 13 O py
12 0.190318 1 O py 341 0.181094 13 O py
365 0.170072 14 O px 9 -0.155917 1 O pz
369 0.144437 14 O px 13 -0.141771 1 O pz
Vector 43 Occ=2.000000D+00 E=-3.529275D-01
MO Center= -4.6D-01, 2.4D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.236174 3 O pz 71 0.216702 3 O pz
8 0.208179 1 O py 336 -0.205332 13 O px
12 0.180368 1 O py 340 -0.178700 13 O px
63 0.160330 3 O pz 4 0.142161 1 O py
332 -0.139412 13 O px 337 -0.140082 13 O py
Vector 44 Occ=2.000000D+00 E=-3.491819D-01
MO Center= 3.6D-01, -1.4D-01, 2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.185045 9 O py 225 0.163546 9 O py
8 0.140364 1 O py 125 0.139168 5 C pz
154 0.130751 6 C pz 366 0.129657 14 O py
12 0.127562 1 O py 217 0.124742 9 O py
278 0.117230 11 C px 370 0.114990 14 O py
Vector 45 Occ=2.000000D+00 E=-3.405858D-01
MO Center= -4.2D-01, -1.5D+00, 9.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.240933 14 O py 370 0.227002 14 O py
367 -0.194327 14 O pz 371 -0.169997 14 O pz
256 -0.164561 10 C s 362 0.162415 14 O py
257 -0.159565 10 C px 341 -0.133760 13 O py
363 -0.132363 14 O pz 337 -0.128639 13 O py
Vector 46 Occ=2.000000D+00 E=-3.112260D-01
MO Center= 4.6D-01, -6.6D-02, 3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.188495 9 O pz 226 0.167731 9 O pz
94 -0.155065 4 C px 278 -0.149437 11 C px
249 0.134952 10 C px 218 0.127348 9 O pz
98 -0.124012 4 C px 282 -0.119460 11 C px
96 0.115893 4 C pz 100 0.111547 4 C pz
Vector 47 Occ=0.000000D+00 E=-1.928232D-01
MO Center= 8.0D-02, 2.8D-02, 1.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.261886 6 C s 314 -0.234608 12 N s
278 -0.196517 11 C px 101 -0.192267 4 C s
281 0.190477 11 C s 282 -0.189175 11 C px
198 -0.161312 8 C s 280 -0.150352 11 C pz
43 -0.141482 2 N s 284 -0.137504 11 C pz
Vector 48 Occ=0.000000D+00 E=-1.175248D-01
MO Center= -6.2D-01, 5.9D-01, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.351408 6 C s 40 -0.265986 2 N px
36 -0.242410 2 N px 257 -0.242345 10 C px
256 -0.237841 10 C s 11 0.197017 1 O px
69 0.197804 3 O px 284 -0.190865 11 C pz
198 0.188768 8 C s 65 0.177242 3 O px
Vector 49 Occ=0.000000D+00 E=-1.126028D-01
MO Center= 1.9D-01, -5.8D-01, 4.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.490236 8 C s 256 -0.394299 10 C s
159 0.369654 6 C s 130 -0.299411 5 C s
257 -0.231401 10 C px 131 -0.205184 5 C px
259 -0.203382 10 C pz 197 -0.195893 8 C pz
252 -0.190286 10 C s 129 0.171502 5 C pz
Vector 50 Occ=0.000000D+00 E=-4.515257D-02
MO Center= 6.7D-02, -5.1D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.278922 10 C pz 131 0.276477 5 C px
259 -0.270751 10 C pz 43 0.237932 2 N s
133 -0.237108 5 C pz 159 0.230124 6 C s
162 0.223533 6 C pz 127 0.221361 5 C px
311 -0.216410 12 N px 104 0.215014 4 C pz
Vector 51 Occ=0.000000D+00 E=-3.562650D-02
MO Center= 3.9D-01, 6.2D-01, 2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.377301 8 C s 101 1.053108 4 C s
159 -0.967309 6 C s 130 -0.889425 5 C s
102 0.720046 4 C px 259 -0.684070 10 C pz
256 -0.648766 10 C s 314 0.617004 12 N s
257 -0.468730 10 C px 178 0.455197 7 H s
Vector 52 Occ=0.000000D+00 E=-1.051840D-02
MO Center= 1.0D+00, 2.3D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.368077 15 H s 178 1.963988 7 H s
132 -1.759233 5 C py 43 -1.379550 2 N s
160 -1.045494 6 C px 104 -0.972159 4 C pz
103 0.940007 4 C py 162 -0.928710 6 C pz
102 -0.781379 4 C px 130 -0.695115 5 C s
Vector 53 Occ=0.000000D+00 E= 1.509173D-02
MO Center= 6.1D-01, 7.5D-01, 5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.501642 2 N s 101 -2.423958 4 C s
103 -2.409198 4 C py 314 2.198472 12 N s
178 2.103311 7 H s 130 -1.915277 5 C s
104 1.340522 4 C pz 285 -1.266878 11 C s
257 1.116368 10 C px 72 -1.109448 3 O s
Vector 54 Occ=0.000000D+00 E= 1.681574D-02
MO Center= 8.7D-01, 8.6D-01, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.301088 6 C s 101 -3.803561 4 C s
391 -2.948568 15 H s 178 2.832310 7 H s
103 -2.802142 4 C py 132 2.775176 5 C py
314 -2.113665 12 N s 160 -2.025906 6 C px
162 -1.896217 6 C pz 43 1.884049 2 N s
Vector 55 Occ=0.000000D+00 E= 2.613174D-02
MO Center= 6.5D-01, 1.1D+00, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -3.575221 15 H s 178 3.460295 7 H s
159 3.125888 6 C s 132 2.694427 5 C py
256 -2.544843 10 C s 257 -2.378272 10 C px
198 2.343545 8 C s 160 -2.234109 6 C px
43 -1.522780 2 N s 161 -1.503561 6 C py
Vector 56 Occ=0.000000D+00 E= 3.847746D-02
MO Center= 3.4D-01, 8.5D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.553560 5 C pz 161 -1.411925 6 C py
199 -1.292154 8 C px 101 1.261638 4 C s
256 -1.241332 10 C s 257 -1.155650 10 C px
198 1.073896 8 C s 14 0.954073 1 O s
72 0.842927 3 O s 372 -0.779018 14 O s
Vector 57 Occ=0.000000D+00 E= 5.407206D-02
MO Center= 3.4D-02, -1.9D-01, 3.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.117974 8 C s 130 -9.051480 5 C s
258 -4.760856 10 C py 256 -3.484405 10 C s
103 -3.408756 4 C py 104 3.322791 4 C pz
287 3.314653 11 C py 43 3.156121 2 N s
161 3.008753 6 C py 102 2.755486 4 C px
Vector 58 Occ=0.000000D+00 E= 5.523513D-02
MO Center= -6.1D-01, 1.9D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.179482 6 C s 178 -2.379744 7 H s
43 -2.240860 2 N s 14 2.000113 1 O s
101 -1.998429 4 C s 391 1.916872 15 H s
161 1.616436 6 C py 199 1.602516 8 C px
314 -1.560952 12 N s 131 -1.550687 5 C px
Vector 59 Occ=0.000000D+00 E= 6.500869D-02
MO Center= 1.5D+00, 3.3D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.594128 4 C s 159 -10.188176 6 C s
198 7.647032 8 C s 133 4.055944 5 C pz
104 3.880570 4 C pz 131 3.864567 5 C px
199 -3.626970 8 C px 102 3.527151 4 C px
314 -3.163338 12 N s 130 -3.117261 5 C s
Vector 60 Occ=0.000000D+00 E= 7.124470D-02
MO Center= 3.7D-01, 4.3D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.374197 8 C s 256 -7.317177 10 C s
130 -6.868525 5 C s 259 -5.003814 10 C pz
257 -4.448048 10 C px 287 3.775279 11 C py
101 3.503669 4 C s 199 -2.804616 8 C px
285 -2.553864 11 C s 102 2.505462 4 C px
Vector 61 Occ=0.000000D+00 E= 7.933636D-02
MO Center= 4.5D-01, 6.4D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.464633 6 C s 43 3.248548 2 N s
256 2.783151 10 C s 161 2.357589 6 C py
201 2.329943 8 C pz 200 2.095362 8 C py
102 2.060801 4 C px 257 2.069684 10 C px
72 -1.844998 3 O s 14 -1.783358 1 O s
Vector 62 Occ=0.000000D+00 E= 9.868511D-02
MO Center= 1.9D-01, 1.1D+00, 5.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.248785 6 C s 132 6.394445 5 C py
391 -5.960925 15 H s 257 -4.603369 10 C px
314 -4.358807 12 N s 287 3.710014 11 C py
201 -3.187013 8 C pz 160 3.003644 6 C px
199 -2.966910 8 C px 286 2.936195 11 C px
Vector 63 Occ=0.000000D+00 E= 1.003128D-01
MO Center= 9.4D-01, 1.0D+00, 6.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.376850 6 C s 256 -8.096922 10 C s
200 -6.369471 8 C py 257 -6.014353 10 C px
178 5.201488 7 H s 104 -4.133442 4 C pz
259 -4.122211 10 C pz 43 -3.945928 2 N s
162 -3.809483 6 C pz 287 3.654748 11 C py
Vector 64 Occ=0.000000D+00 E= 1.030249D-01
MO Center= 1.0D+00, 6.8D-01, 7.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.630799 4 C s 178 -3.342279 7 H s
198 3.270541 8 C s 133 3.002444 5 C pz
131 2.771947 5 C px 200 -2.718175 8 C py
391 -2.431004 15 H s 287 2.075115 11 C py
227 -1.930441 9 O s 259 1.684290 10 C pz
Vector 65 Occ=0.000000D+00 E= 1.124982D-01
MO Center= -9.8D-02, -4.3D-01, 8.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.635621 6 C s 101 -8.347976 4 C s
198 -7.017565 8 C s 103 -5.074683 4 C py
43 4.601145 2 N s 102 -3.875105 4 C px
130 3.859143 5 C s 200 -3.597734 8 C py
372 3.246659 14 O s 133 -3.147184 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.193096D-01
MO Center= 6.0D-01, 5.7D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.436986 8 C s 256 -11.491542 10 C s
259 -8.529520 10 C pz 314 7.576129 12 N s
257 -7.008949 10 C px 133 5.574551 5 C pz
162 -5.282352 6 C pz 199 -5.157228 8 C px
200 -5.168019 8 C py 287 5.179092 11 C py
Vector 67 Occ=0.000000D+00 E= 1.221343D-01
MO Center= 3.5D-01, 4.0D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.102300 10 C px 256 3.906149 10 C s
178 -3.805802 7 H s 132 -3.535837 5 C py
259 3.464759 10 C pz 161 2.972581 6 C py
200 2.985007 8 C py 314 -2.955362 12 N s
288 -2.789854 11 C pz 343 2.638244 13 O s
Vector 68 Occ=0.000000D+00 E= 1.248327D-01
MO Center= 3.0D-02, 4.0D-01, -1.7D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.342390 4 C s 198 8.931426 8 C s
256 -7.950234 10 C s 259 -7.152661 10 C pz
103 5.173488 4 C py 102 5.136289 4 C px
131 4.986499 5 C px 200 -4.517669 8 C py
130 -4.154911 5 C s 257 -4.059605 10 C px
Vector 69 Occ=0.000000D+00 E= 1.300367D-01
MO Center= 3.8D-01, 4.1D-01, 6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -18.051866 8 C s 159 17.224235 6 C s
101 -14.838750 4 C s 130 12.830195 5 C s
103 -8.776842 4 C py 43 8.627797 2 N s
314 -7.061601 12 N s 258 -5.172048 10 C py
133 -4.610677 5 C pz 131 -4.373372 5 C px
Vector 70 Occ=0.000000D+00 E= 1.332739D-01
MO Center= 8.4D-01, 1.7D+00, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.899866 6 C s 132 11.861730 5 C py
101 -10.307708 4 C s 391 -9.201815 15 H s
160 -8.779709 6 C px 178 8.112507 7 H s
102 -5.762182 4 C px 256 -5.490026 10 C s
198 5.269979 8 C s 257 -5.173287 10 C px
Vector 71 Occ=0.000000D+00 E= 1.347916D-01
MO Center= 2.3D-01, 3.7D-02, 3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 6.067819 6 C py 198 4.798059 8 C s
130 -4.752718 5 C s 43 4.359862 2 N s
160 -3.528865 6 C px 201 3.480307 8 C pz
199 3.451657 8 C px 286 3.280355 11 C px
101 -3.049985 4 C s 72 -2.984681 3 O s
Vector 72 Occ=0.000000D+00 E= 1.456025D-01
MO Center= 1.5D-01, 2.4D-01, 7.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.622452 6 C s 256 -15.344736 10 C s
101 -14.534245 4 C s 198 8.089635 8 C s
314 6.966457 12 N s 257 -6.807740 10 C px
200 -6.599408 8 C py 130 -5.975596 5 C s
131 -5.449938 5 C px 285 -4.933650 11 C s
Vector 73 Occ=0.000000D+00 E= 1.545325D-01
MO Center= 2.2D-01, 6.4D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.170770 6 C s 256 -16.908336 10 C s
198 15.359500 8 C s 200 -10.919663 8 C py
257 -9.207851 10 C px 199 -8.811151 8 C px
130 -7.269477 5 C s 201 -6.722797 8 C pz
131 -5.613524 5 C px 101 -5.050861 4 C s
Vector 74 Occ=0.000000D+00 E= 1.603692D-01
MO Center= 2.6D-01, 4.4D-01, -3.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.319361 6 C s 200 -9.912410 8 C py
256 -9.171875 10 C s 257 -8.820824 10 C px
201 -7.578166 8 C pz 72 6.009617 3 O s
45 -5.324372 2 N py 161 -5.219309 6 C py
104 5.016933 4 C pz 130 4.149868 5 C s
Vector 75 Occ=0.000000D+00 E= 1.646133D-01
MO Center= 2.0D-02, -3.7D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.517698 10 C s 159 -10.038093 6 C s
198 -8.988818 8 C s 199 8.619122 8 C px
200 8.342649 8 C py 43 -7.110325 2 N s
314 -6.868729 12 N s 285 6.184165 11 C s
372 5.617110 14 O s 161 5.377649 6 C py
Vector 76 Occ=0.000000D+00 E= 1.697453D-01
MO Center= -2.0D-01, 5.5D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.420923 4 C s 43 19.125144 2 N s
257 17.333799 10 C px 103 -17.109848 4 C py
198 -15.355155 8 C s 256 13.514415 10 C s
259 11.187105 10 C pz 133 -10.919767 5 C pz
131 -10.341427 5 C px 200 9.452827 8 C py
Vector 77 Occ=0.000000D+00 E= 1.759946D-01
MO Center= -1.5D-01, -1.4D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.063841 6 C s 101 -17.880238 4 C s
104 -12.642740 4 C pz 314 -12.649863 12 N s
131 -12.407456 5 C px 43 -9.700047 2 N s
133 -8.968244 5 C pz 160 -7.923161 6 C px
161 7.286817 6 C py 258 -6.234298 10 C py
Vector 78 Occ=0.000000D+00 E= 1.832927D-01
MO Center= -3.6D-01, -7.5D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 49.535114 8 C s 130 -34.092409 5 C s
256 -18.100334 10 C s 257 -12.937525 10 C px
104 12.578246 4 C pz 43 11.870220 2 N s
259 -11.313113 10 C pz 101 9.866430 4 C s
287 8.576258 11 C py 285 -8.441612 11 C s
Vector 79 Occ=0.000000D+00 E= 1.868065D-01
MO Center= 1.4D-01, -4.7D-02, -2.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 31.845591 8 C s 130 -23.640913 5 C s
314 -15.661148 12 N s 101 13.841743 4 C s
258 -13.359393 10 C py 159 -12.549298 6 C s
287 9.796237 11 C py 257 -7.989432 10 C px
104 6.752743 4 C pz 343 6.466231 13 O s
Vector 80 Occ=0.000000D+00 E= 1.925714D-01
MO Center= 3.6D-01, 2.8D-01, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 63.904139 6 C s 101 -48.846167 4 C s
131 -24.605000 5 C px 103 -20.345961 4 C py
104 -19.699032 4 C pz 133 -16.380889 5 C pz
161 15.393033 6 C py 160 -14.854414 6 C px
256 -14.304176 10 C s 130 -14.025761 5 C s
Vector 81 Occ=0.000000D+00 E= 1.992116D-01
MO Center= 3.7D-02, 3.8D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 24.288819 8 C s 130 -20.645455 5 C s
161 18.591844 6 C py 101 -15.281829 4 C s
159 14.595298 6 C s 133 -13.799324 5 C pz
131 -13.656844 5 C px 160 -10.413729 6 C px
200 9.224226 8 C py 103 -7.388196 4 C py
Vector 82 Occ=0.000000D+00 E= 2.005677D-01
MO Center= 1.1D-01, 5.7D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 38.079566 6 C s 198 29.066658 8 C s
130 -18.205962 5 C s 101 -16.796799 4 C s
256 -16.198979 10 C s 257 -13.867246 10 C px
131 -12.868180 5 C px 161 9.428029 6 C py
133 -9.129309 5 C pz 259 -8.795663 10 C pz
Vector 83 Occ=0.000000D+00 E= 2.058310D-01
MO Center= 9.3D-01, 1.8D-02, 4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 39.870907 6 C py 130 -30.529110 5 C s
198 30.658795 8 C s 200 28.139790 8 C py
256 27.462779 10 C s 257 22.323242 10 C px
131 -19.390986 5 C px 159 -17.868033 6 C s
133 -17.464908 5 C pz 160 -17.476479 6 C px
Vector 84 Occ=0.000000D+00 E= 2.099578D-01
MO Center= -7.4D-01, 3.4D-01, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.097747 8 C s 130 -18.207718 5 C s
161 14.981504 6 C py 131 -10.970829 5 C px
43 10.666292 2 N s 200 8.034129 8 C py
101 -7.289123 4 C s 201 6.697367 8 C pz
259 -6.145704 10 C pz 160 -5.675195 6 C px
Vector 85 Occ=0.000000D+00 E= 2.208453D-01
MO Center= 4.7D-02, -9.3D-01, 9.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 21.537460 10 C s 257 16.379444 10 C px
259 13.665343 10 C pz 314 -11.918952 12 N s
161 11.634989 6 C py 200 10.906128 8 C py
103 -8.541264 4 C py 343 8.148352 13 O s
315 -7.680366 12 N px 159 -7.220179 6 C s
Vector 86 Occ=0.000000D+00 E= 2.336651D-01
MO Center= -2.3D-01, -6.7D-03, 5.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 36.886903 6 C s 101 -21.535540 4 C s
256 -13.935983 10 C s 198 -13.070317 8 C s
130 11.032458 5 C s 257 -9.875892 10 C px
200 -9.745900 8 C py 161 -9.459049 6 C py
102 -8.966822 4 C px 104 -8.106223 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.446022D-01
MO Center= -6.7D-01, 4.9D-01, -2.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 18.222736 10 C s 161 17.069953 6 C py
131 -13.671035 5 C px 133 -13.611241 5 C pz
101 -12.800099 4 C s 257 12.604078 10 C px
287 -12.634957 11 C py 200 12.079913 8 C py
314 -10.397032 12 N s 199 7.769169 8 C px
Vector 88 Occ=0.000000D+00 E= 2.461909D-01
MO Center= 1.9D-02, 1.0D+00, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -35.050045 6 C s 101 33.355908 4 C s
43 -16.437680 2 N s 131 13.898838 5 C px
133 13.174553 5 C pz 103 11.523971 4 C py
161 -9.702157 6 C py 102 8.053726 4 C px
160 7.903520 6 C px 287 6.941458 11 C py
Vector 89 Occ=0.000000D+00 E= 2.515239D-01
MO Center= -2.2D-01, -1.4D-01, -8.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 40.059512 6 C s 256 -27.310941 10 C s
101 -17.607724 4 C s 198 17.545214 8 C s
257 -16.316431 10 C px 200 -11.924872 8 C py
287 9.887828 11 C py 130 -9.417115 5 C s
132 9.463429 5 C py 259 -8.555050 10 C pz
Vector 90 Occ=0.000000D+00 E= 2.588707D-01
MO Center= -2.4D-01, 1.2D+00, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.246699 12 N s 132 -10.139708 5 C py
256 -9.752259 10 C s 159 9.190391 6 C s
101 -8.270477 4 C s 391 7.997221 15 H s
43 6.820685 2 N s 198 -6.376419 8 C s
285 -5.972387 11 C s 259 -5.732202 10 C pz
Vector 91 Occ=0.000000D+00 E= 2.673340D-01
MO Center= 1.6D+00, -8.1D-01, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.434523 8 C s 159 16.121637 6 C s
130 -14.993787 5 C s 101 -11.913425 4 C s
161 10.356935 6 C py 131 -10.182523 5 C px
133 -6.838437 5 C pz 259 -6.514654 10 C pz
317 6.366861 12 N pz 256 -6.209907 10 C s
Vector 92 Occ=0.000000D+00 E= 2.761221D-01
MO Center= -3.4D-01, 4.4D-01, -4.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -18.186177 10 C px 256 -17.601121 10 C s
101 17.248091 4 C s 161 -16.034337 6 C py
200 -15.286185 8 C py 133 14.819294 5 C pz
103 12.943029 4 C py 131 12.522664 5 C px
259 -11.249793 10 C pz 199 -9.146281 8 C px
Vector 93 Occ=0.000000D+00 E= 2.833141D-01
MO Center= 4.8D-02, 5.5D-01, -1.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.752536 10 C s 161 14.713984 6 C py
259 14.079684 10 C pz 314 -13.804043 12 N s
131 -12.025730 5 C px 103 -11.459499 4 C py
133 -9.837505 5 C pz 200 9.054140 8 C py
258 -8.426276 10 C py 285 7.594769 11 C s
Vector 94 Occ=0.000000D+00 E= 2.899913D-01
MO Center= 6.4D-01, -4.6D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 13.771205 8 C py 160 -11.959796 6 C px
103 -9.112892 4 C py 130 -7.881550 5 C s
258 -7.264611 10 C py 101 -7.146420 4 C s
257 6.515527 10 C px 43 6.428516 2 N s
256 6.395138 10 C s 132 6.104461 5 C py
Vector 95 Occ=0.000000D+00 E= 2.935526D-01
MO Center= -1.2D-01, 2.9D-01, 6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 24.288874 6 C py 130 -16.342111 5 C s
133 -15.103277 5 C pz 256 14.624906 10 C s
200 14.451782 8 C py 198 13.380908 8 C s
131 -12.925506 5 C px 160 -11.376413 6 C px
257 10.689189 10 C px 101 -9.973496 4 C s
Vector 96 Occ=0.000000D+00 E= 2.967230D-01
MO Center= 3.9D-01, -2.3D-01, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.158218 4 C pz 159 -8.809855 6 C s
101 6.343476 4 C s 160 5.230626 6 C px
43 5.108601 2 N s 162 4.919776 6 C pz
257 4.713041 10 C px 46 -4.620063 2 N pz
131 4.432731 5 C px 314 4.372988 12 N s
Vector 97 Occ=0.000000D+00 E= 3.007478D-01
MO Center= -5.1D-02, 6.6D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.963542 12 N s 159 6.806540 6 C s
198 -6.516743 8 C s 287 6.173039 11 C py
256 -6.027632 10 C s 130 5.624393 5 C s
200 -4.838092 8 C py 101 -4.588798 4 C s
43 -4.460741 2 N s 103 -4.021267 4 C py
Vector 98 Occ=0.000000D+00 E= 3.057641D-01
MO Center= -7.1D-01, 5.1D-01, -6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 27.745365 8 C s 101 23.244838 4 C s
159 -20.362383 6 C s 103 14.831151 4 C py
130 -14.336583 5 C s 102 11.406377 4 C px
45 -10.005594 2 N py 257 -8.857576 10 C px
72 8.109636 3 O s 44 -7.988775 2 N px
Vector 99 Occ=0.000000D+00 E= 3.112032D-01
MO Center= -1.6D-01, -3.4D-01, 3.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.245850 8 C s 130 -19.133528 5 C s
161 13.691447 6 C py 314 10.033687 12 N s
102 9.767168 4 C px 43 -8.666974 2 N s
200 8.600301 8 C py 159 -8.427163 6 C s
131 -7.188160 5 C px 101 6.799153 4 C s
Vector 100 Occ=0.000000D+00 E= 3.184751D-01
MO Center= 1.1D-01, 4.7D-02, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.283270 4 C s 159 -39.241164 6 C s
131 21.177783 5 C px 104 16.823963 4 C pz
161 -16.832084 6 C py 133 15.894237 5 C pz
103 11.701843 4 C py 160 10.399622 6 C px
287 8.534555 11 C py 198 8.332113 8 C s
Vector 101 Occ=0.000000D+00 E= 3.275884D-01
MO Center= 5.8D-01, -6.8D-01, 6.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.313742 8 C s 159 27.564947 6 C s
130 -22.545064 5 C s 101 -16.385553 4 C s
256 -14.887454 10 C s 160 -12.956945 6 C px
161 11.515190 6 C py 131 -11.261280 5 C px
132 10.571619 5 C py 257 -9.253308 10 C px
Vector 102 Occ=0.000000D+00 E= 3.361730D-01
MO Center= 5.1D-01, -1.0D-01, -4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.403677 6 C s 101 -12.561665 4 C s
198 12.406690 8 C s 130 -10.606774 5 C s
131 -10.645298 5 C px 161 8.168027 6 C py
103 -7.816853 4 C py 133 -6.657996 5 C pz
104 -6.576328 4 C pz 259 -6.221404 10 C pz
Vector 103 Occ=0.000000D+00 E= 3.389769D-01
MO Center= 1.4D-02, 7.7D-01, 5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.588279 6 C s 101 -8.680715 4 C s
287 -8.421866 11 C py 45 -8.131572 2 N py
288 7.174818 11 C pz 103 6.024863 4 C py
132 6.032124 5 C py 259 -6.005407 10 C pz
130 5.654564 5 C s 161 -5.565312 6 C py
Vector 104 Occ=0.000000D+00 E= 3.397324D-01
MO Center= 1.1D+00, -8.6D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.772975 6 C s 259 -8.026722 10 C pz
104 -7.894967 4 C pz 101 -7.606063 4 C s
288 7.626544 11 C pz 201 7.466666 8 C pz
317 6.127868 12 N pz 199 5.765410 8 C px
161 5.224123 6 C py 198 -5.002617 8 C s
Vector 105 Occ=0.000000D+00 E= 3.496940D-01
MO Center= -1.5D-01, -5.2D-01, 9.5D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 44.931006 6 C s 101 -25.646814 4 C s
256 -15.756650 10 C s 257 -15.645728 10 C px
103 -10.556126 4 C py 131 -10.494021 5 C px
132 10.265929 5 C py 102 -9.530716 4 C px
104 -9.317376 4 C pz 315 8.835498 12 N px
Vector 106 Occ=0.000000D+00 E= 3.562517D-01
MO Center= 7.3D-03, -1.7D+00, 5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.166311 6 C s 101 -17.336466 4 C s
257 -16.033711 10 C px 256 -14.492853 10 C s
198 13.959163 8 C s 104 -11.150921 4 C pz
130 -10.865492 5 C s 259 -8.081950 10 C pz
131 -7.976674 5 C px 288 7.914871 11 C pz
Vector 107 Occ=0.000000D+00 E= 3.624912D-01
MO Center= -2.9D-02, -6.6D-01, -6.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 31.984363 10 C s 257 25.135344 10 C px
200 21.238610 8 C py 259 19.927352 10 C pz
198 -18.939247 8 C s 103 -17.802371 4 C py
101 -14.380796 4 C s 161 14.037301 6 C py
199 13.343124 8 C px 201 10.939335 8 C pz
Vector 108 Occ=0.000000D+00 E= 3.768838D-01
MO Center= 1.8D-01, 7.2D-01, 1.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -14.039662 10 C s 43 13.919933 2 N s
101 11.945085 4 C s 257 -11.578590 10 C px
161 -11.402375 6 C py 200 -10.381865 8 C py
104 7.858758 4 C pz 201 -7.867890 8 C pz
133 7.803319 5 C pz 131 7.751686 5 C px
Vector 109 Occ=0.000000D+00 E= 3.807792D-01
MO Center= 2.1D-01, -9.4D-01, 4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.801933 8 C s 101 21.175201 4 C s
256 -15.160051 10 C s 159 -13.268396 6 C s
130 -12.091135 5 C s 104 11.714301 4 C pz
257 -11.757558 10 C px 133 10.782868 5 C pz
131 9.627774 5 C px 102 9.055185 4 C px
Vector 110 Occ=0.000000D+00 E= 3.853441D-01
MO Center= -2.9D-02, -8.7D-01, 9.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -25.563585 12 N s 198 24.140199 8 C s
43 17.430937 2 N s 130 -17.436613 5 C s
200 15.843594 8 C py 372 11.127861 14 O s
161 10.459543 6 C py 258 -10.500216 10 C py
159 -9.547996 6 C s 132 9.493886 5 C py
Vector 111 Occ=0.000000D+00 E= 3.870856D-01
MO Center= -2.5D-01, -4.2D-01, -5.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.064038 4 C s 161 -13.240986 6 C py
131 11.557626 5 C px 133 10.561514 5 C pz
256 -10.523762 10 C s 200 -8.767167 8 C py
159 -8.626406 6 C s 199 -7.713108 8 C px
103 7.511056 4 C py 257 -7.409625 10 C px
Vector 112 Occ=0.000000D+00 E= 3.951123D-01
MO Center= 3.0D-01, -5.0D-02, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 23.047182 12 N s 198 20.464408 8 C s
130 -14.804094 5 C s 256 -11.607913 10 C s
259 -11.475286 10 C pz 343 -11.419236 13 O s
258 6.048554 10 C py 199 -5.586090 8 C px
317 5.224575 12 N pz 287 5.022048 11 C py
Vector 113 Occ=0.000000D+00 E= 4.020709D-01
MO Center= -3.4D-01, 8.3D-01, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.761938 2 N s 101 -14.498068 4 C s
14 -11.396320 1 O s 133 -9.063964 5 C pz
161 8.870311 6 C py 159 7.719242 6 C s
314 7.550408 12 N s 131 -7.477348 5 C px
287 -7.260626 11 C py 258 6.293236 10 C py
Vector 114 Occ=0.000000D+00 E= 4.163513D-01
MO Center= 1.4D-01, 6.5D-01, -1.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 45.503392 6 C s 43 29.105771 2 N s
101 -28.284180 4 C s 256 -27.067498 10 C s
314 26.181010 12 N s 200 -14.586612 8 C py
72 -11.710007 3 O s 259 -11.244216 10 C pz
103 -10.092539 4 C py 257 -9.322898 10 C px
Vector 115 Occ=0.000000D+00 E= 4.275895D-01
MO Center= 3.3D-01, 5.6D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.254881 6 C s 256 -10.840389 10 C s
101 -9.287667 4 C s 194 -8.033128 8 C s
257 -7.847389 10 C px 372 7.649242 14 O s
200 -6.389256 8 C py 72 -4.975381 3 O s
315 4.721254 12 N px 343 -4.421363 13 O s
Vector 116 Occ=0.000000D+00 E= 4.325715D-01
MO Center= 1.5D-01, -4.5D-01, 9.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.797737 6 C s 101 -18.447713 4 C s
131 -11.558601 5 C px 281 -9.630404 11 C s
103 -8.579320 4 C py 133 -8.523619 5 C pz
256 -8.158440 10 C s 198 7.548910 8 C s
372 -7.532784 14 O s 161 6.759378 6 C py
Vector 117 Occ=0.000000D+00 E= 4.423628D-01
MO Center= 1.3D-01, 5.4D-01, 5.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.709975 6 C s 198 7.718162 8 C s
281 7.713943 11 C s 126 7.104365 5 C s
155 -5.886798 6 C s 101 -5.153365 4 C s
343 4.525176 13 O s 288 4.268031 11 C pz
104 -4.123359 4 C pz 259 -4.028244 10 C pz
Vector 118 Occ=0.000000D+00 E= 4.712988D-01
MO Center= 3.9D-01, 6.7D-01, 4.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.663804 2 N s 252 13.583314 10 C s
256 11.294625 10 C s 198 -10.747814 8 C s
97 -9.227026 4 C s 257 8.924896 10 C px
14 -8.173235 1 O s 200 7.998296 8 C py
199 7.125188 8 C px 126 -6.501876 5 C s
Vector 119 Occ=0.000000D+00 E= 4.840206D-01
MO Center= -4.7D-02, 1.1D+00, -3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.902834 3 O s 14 -13.681533 1 O s
45 -12.081270 2 N py 198 10.958557 8 C s
101 10.159498 4 C s 103 9.401396 4 C py
314 -9.083757 12 N s 257 -8.629566 10 C px
46 -7.798145 2 N pz 252 -7.389907 10 C s
Vector 120 Occ=0.000000D+00 E= 4.891597D-01
MO Center= -1.6D-01, -2.7D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 18.205750 13 O s 159 -14.496459 6 C s
72 12.285439 3 O s 314 -12.112917 12 N s
372 -10.596826 14 O s 317 -10.530733 12 N pz
315 -10.271266 12 N px 43 -9.581059 2 N s
101 8.300507 4 C s 256 8.255010 10 C s
Vector 121 Occ=0.000000D+00 E= 5.011235D-01
MO Center= -1.7D-02, 6.8D-01, 4.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.165231 3 O s 45 -13.681297 2 N py
343 -13.554564 13 O s 103 13.108718 4 C py
14 -11.950650 1 O s 101 9.762928 4 C s
259 -9.570379 10 C pz 256 -9.515324 10 C s
372 9.479010 14 O s 317 8.847178 12 N pz
Vector 122 Occ=0.000000D+00 E= 5.043949D-01
MO Center= 2.0D-01, -7.4D-02, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.962517 6 C s 161 -8.263334 6 C py
198 -8.244488 8 C s 256 -7.942951 10 C s
314 7.970557 12 N s 372 -7.869479 14 O s
101 -6.517879 4 C s 43 5.889347 2 N s
200 -5.475392 8 C py 72 -5.444710 3 O s
Vector 123 Occ=0.000000D+00 E= 5.143131D-01
MO Center= -4.6D-01, -3.5D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.177737 6 C s 198 16.850061 8 C s
372 16.052634 14 O s 130 -14.076717 5 C s
101 -12.558824 4 C s 256 -11.456979 10 C s
131 -9.644131 5 C px 257 -9.431491 10 C px
317 9.410906 12 N pz 315 9.130713 12 N px
Vector 124 Occ=0.000000D+00 E= 5.172129D-01
MO Center= 2.5D-01, 8.8D-01, 3.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.677156 6 C s 103 -11.484027 4 C py
72 -11.008225 3 O s 101 -10.241411 4 C s
45 10.107406 2 N py 343 8.868927 13 O s
314 -8.683555 12 N s 14 7.840663 1 O s
259 7.462722 10 C pz 198 -6.997892 8 C s
Vector 125 Occ=0.000000D+00 E= 5.378664D-01
MO Center= 2.6D-02, 2.3D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.619373 10 C s 257 18.124595 10 C px
198 -16.468356 8 C s 159 -14.160265 6 C s
259 12.638841 10 C pz 343 10.667341 13 O s
126 -10.131560 5 C s 200 9.986104 8 C py
161 9.650132 6 C py 281 8.328542 11 C s
Vector 126 Occ=0.000000D+00 E= 5.407094D-01
MO Center= -3.0D-01, 7.8D-02, -1.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.810106 8 C s 159 -14.536791 6 C s
130 -13.135908 5 C s 14 -11.795036 1 O s
101 11.316922 4 C s 45 -10.494789 2 N py
155 9.460497 6 C s 281 9.482496 11 C s
43 8.985462 2 N s 72 7.803575 3 O s
Vector 127 Occ=0.000000D+00 E= 5.449284D-01
MO Center= 1.8D-01, 3.2D-01, 1.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.737792 2 N s 72 -8.939075 3 O s
198 -8.735771 8 C s 103 -7.066743 4 C py
372 -6.498790 14 O s 101 -6.224898 4 C s
314 5.938340 12 N s 252 -5.851235 10 C s
257 5.870761 10 C px 130 5.442580 5 C s
Vector 128 Occ=0.000000D+00 E= 5.563710D-01
MO Center= 3.4D-01, 5.0D-01, 2.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.098381 6 C s 97 11.735382 4 C s
43 -10.208142 2 N s 161 -8.922195 6 C py
256 -8.948660 10 C s 126 -8.480709 5 C s
257 -8.384876 10 C px 372 8.169766 14 O s
252 7.795481 10 C s 200 -6.790897 8 C py
Vector 129 Occ=0.000000D+00 E= 5.590372D-01
MO Center= -3.4D-01, -7.7D-02, -4.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 26.278928 8 C s 130 -21.388971 5 C s
43 13.728004 2 N s 161 13.085097 6 C py
343 -10.545958 13 O s 372 9.742071 14 O s
317 9.318191 12 N pz 14 -9.136339 1 O s
200 9.024731 8 C py 131 -7.419217 5 C px
Vector 130 Occ=0.000000D+00 E= 5.714133D-01
MO Center= 5.5D-01, 8.9D-01, 7.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.501554 10 C s 161 9.411365 6 C py
257 7.697737 10 C px 200 7.544019 8 C py
259 6.733123 10 C pz 199 6.496449 8 C px
133 -6.410573 5 C pz 287 -6.105013 11 C py
159 -5.604744 6 C s 160 -5.227256 6 C px
Vector 131 Occ=0.000000D+00 E= 5.877771D-01
MO Center= -1.9D-01, 8.0D-01, 2.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.273837 6 C s 43 12.001467 2 N s
256 -8.211287 10 C s 97 -6.913666 4 C s
103 -6.511309 4 C py 132 6.437465 5 C py
14 -6.135759 1 O s 257 -5.641453 10 C px
101 -5.132569 4 C s 252 -5.100307 10 C s
Vector 132 Occ=0.000000D+00 E= 5.927401D-01
MO Center= 8.0D-01, 1.1D-01, 4.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.688489 6 C s 101 -7.929268 4 C s
256 -6.556588 10 C s 200 -5.289450 8 C py
343 4.773241 13 O s 372 -3.953928 14 O s
162 -3.773154 6 C pz 315 -3.571720 12 N px
390 3.033442 15 H s 104 -2.926065 4 C pz
Vector 133 Occ=0.000000D+00 E= 6.051882D-01
MO Center= 4.1D-01, 4.2D-01, 6.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.387385 12 N s 194 9.286174 8 C s
132 -8.216107 5 C py 343 -8.148744 13 O s
126 -7.786458 5 C s 72 7.427386 3 O s
258 7.222388 10 C py 155 -6.919968 6 C s
159 -6.396138 6 C s 198 -6.346842 8 C s
Vector 134 Occ=0.000000D+00 E= 6.183951D-01
MO Center= 4.5D-01, 1.3D-01, 2.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.914756 6 C s 194 10.973076 8 C s
101 -10.905043 4 C s 314 10.816276 12 N s
43 10.247621 2 N s 256 -8.731152 10 C s
343 -6.439031 13 O s 155 -6.172205 6 C s
259 -6.168753 10 C pz 252 -5.595329 10 C s
Vector 135 Occ=0.000000D+00 E= 6.300345D-01
MO Center= 6.5D-01, 8.4D-01, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.492503 5 C s 314 -8.457503 12 N s
198 -7.978180 8 C s 160 5.803704 6 C px
343 5.629757 13 O s 259 4.361015 10 C pz
101 4.151416 4 C s 97 3.993725 4 C s
161 -3.889572 6 C py 317 -3.857070 12 N pz
Vector 136 Occ=0.000000D+00 E= 6.443618D-01
MO Center= 9.4D-01, 1.1D+00, 1.0D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.852251 6 C s 101 -16.394378 4 C s
132 10.405848 5 C py 160 -8.977838 6 C px
155 -8.684616 6 C s 162 -8.520040 6 C pz
256 -8.217495 10 C s 102 -7.837876 4 C px
103 -7.643541 4 C py 104 -7.349804 4 C pz
Vector 137 Occ=0.000000D+00 E= 6.554877D-01
MO Center= 1.2D-01, -1.3D-02, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.930010 12 N s 252 -8.995013 10 C s
256 -6.836262 10 C s 343 -6.670852 13 O s
132 -6.063482 5 C py 103 5.426701 4 C py
97 -4.898807 4 C s 131 4.333411 5 C px
254 4.049384 10 C py 101 3.849526 4 C s
Vector 138 Occ=0.000000D+00 E= 6.663739D-01
MO Center= 1.2D+00, 9.8D-02, 8.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.094520 8 C s 194 9.499281 8 C s
43 9.369920 2 N s 281 9.244553 11 C s
126 8.751931 5 C s 130 -8.020851 5 C s
159 -7.387849 6 C s 155 -6.763458 6 C s
101 6.452304 4 C s 227 -6.372989 9 O s
Vector 139 Occ=0.000000D+00 E= 6.748655D-01
MO Center= 1.9D-01, 9.4D-01, 1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.864206 4 C s 198 16.573425 8 C s
43 -15.094300 2 N s 130 -10.200926 5 C s
281 -8.724857 11 C s 287 6.705512 11 C py
155 -5.657157 6 C s 314 5.402353 12 N s
14 5.055543 1 O s 283 -4.662732 11 C py
Vector 140 Occ=0.000000D+00 E= 6.963668D-01
MO Center= 3.2D-01, 2.4D-01, 5.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.915911 8 C s 252 -10.660136 10 C s
281 9.477164 11 C s 161 -8.937660 6 C py
126 -8.717262 5 C s 198 -7.759401 8 C s
131 6.361018 5 C px 130 6.246817 5 C s
101 6.068689 4 C s 256 -5.534165 10 C s
Vector 141 Occ=0.000000D+00 E= 7.114432D-01
MO Center= 6.1D-02, 6.4D-01, 3.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.159534 6 C s 101 -16.402700 4 C s
194 -10.878043 8 C s 131 -8.522364 5 C px
97 8.195421 4 C s 126 -7.783751 5 C s
130 -7.399743 5 C s 160 -7.198682 6 C px
161 6.923634 6 C py 198 6.868973 8 C s
Vector 142 Occ=0.000000D+00 E= 7.155760D-01
MO Center= 1.0D-01, -2.1D-02, 4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.201980 5 C s 97 -11.824021 4 C s
252 -11.585835 10 C s 155 -9.239100 6 C s
101 -8.930024 4 C s 161 7.908239 6 C py
281 7.643518 11 C s 194 7.423743 8 C s
256 6.803206 10 C s 131 -6.264042 5 C px
Vector 143 Occ=0.000000D+00 E= 7.280970D-01
MO Center= 3.2D-01, 2.1D-01, 2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.836231 10 C s 256 14.830510 10 C s
281 -11.106784 11 C s 198 -10.882159 8 C s
314 -10.517350 12 N s 159 -9.811609 6 C s
257 7.205126 10 C px 155 -6.536185 6 C s
259 6.525146 10 C pz 196 6.312880 8 C py
Vector 144 Occ=0.000000D+00 E= 7.458769D-01
MO Center= -3.4D-01, -6.6D-01, 1.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.408706 10 C s 198 -12.656160 8 C s
97 11.443364 4 C s 310 9.993877 12 N s
159 -9.643808 6 C s 257 9.049110 10 C px
281 -8.822904 11 C s 259 7.907555 10 C pz
130 7.539812 5 C s 314 -6.760564 12 N s
Vector 145 Occ=0.000000D+00 E= 7.525879D-01
MO Center= 1.4D-01, 8.8D-01, 8.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.730357 6 C s 39 -9.716632 2 N s
101 -8.415137 4 C s 198 7.116328 8 C s
155 -6.887126 6 C s 126 6.622893 5 C s
281 6.336957 11 C s 130 -5.837884 5 C s
310 -5.651720 12 N s 131 -5.212638 5 C px
Vector 146 Occ=0.000000D+00 E= 7.761416D-01
MO Center= 1.4D-01, 8.1D-02, 3.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.942105 8 C s 314 5.498362 12 N s
281 -5.331508 11 C s 310 -5.077989 12 N s
39 -4.875973 2 N s 227 -4.325647 9 O s
126 3.718168 5 C s 256 -2.749114 10 C s
128 -2.601141 5 C py 99 -2.571115 4 C py
Vector 147 Occ=0.000000D+00 E= 7.789954D-01
MO Center= 8.3D-03, 3.7D-01, 3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 23.831016 11 C s 97 -14.346735 4 C s
155 -9.321610 6 C s 252 -9.205425 10 C s
257 8.234597 10 C px 159 -6.911343 6 C s
256 6.908253 10 C s 99 6.863172 4 C py
43 6.033987 2 N s 194 5.547669 8 C s
Vector 148 Occ=0.000000D+00 E= 7.965030D-01
MO Center= -1.3D-01, 1.1D-02, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.124085 10 C s 283 12.894280 11 C py
99 9.933006 4 C py 198 8.746647 8 C s
97 -7.866671 4 C s 253 -6.744160 10 C px
257 -5.266294 10 C px 282 -5.231966 11 C px
126 -5.118109 5 C s 196 -4.903761 8 C py
Vector 149 Occ=0.000000D+00 E= 8.068491D-01
MO Center= 7.9D-01, -8.9D-03, 4.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.303796 6 C s 198 9.999662 8 C s
97 -9.375818 4 C s 253 -9.328776 10 C px
101 -8.925745 4 C s 283 8.900561 11 C py
130 -8.817907 5 C s 161 6.886728 6 C py
195 -6.919439 8 C px 281 6.570311 11 C s
Vector 150 Occ=0.000000D+00 E= 8.364639D-01
MO Center= -7.1D-01, 1.9D+00, -1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.640961 6 C s 198 -7.874914 8 C s
101 -7.785923 4 C s 102 -6.663707 4 C px
130 4.957626 5 C s 44 4.343653 2 N px
43 3.761214 2 N s 161 -3.301612 6 C py
286 2.487830 11 C px 283 2.465456 11 C py
Vector 151 Occ=0.000000D+00 E= 8.459739D-01
MO Center= 2.4D-01, -9.1D-01, 3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.153041 4 C s 198 10.045820 8 C s
256 -9.388921 10 C s 257 -8.139284 10 C px
103 7.749837 4 C py 314 6.440514 12 N s
131 6.310770 5 C px 133 6.009195 5 C pz
161 -5.719836 6 C py 200 -5.738749 8 C py
Vector 152 Occ=0.000000D+00 E= 8.511874D-01
MO Center= 1.6D-01, -1.0D+00, 2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.791649 6 C s 198 -8.245570 8 C s
101 -7.416702 4 C s 252 -6.033123 10 C s
130 5.957750 5 C s 254 -5.317183 10 C py
196 4.633017 8 C py 227 4.647077 9 O s
104 -4.580989 4 C pz 281 4.507842 11 C s
Vector 153 Occ=0.000000D+00 E= 8.790491D-01
MO Center= -2.5D-01, -5.4D-01, 1.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.277558 4 C s 39 -6.420580 2 N s
159 6.245661 6 C s 310 6.256623 12 N s
252 -6.181783 10 C s 314 -5.876072 12 N s
254 4.385895 10 C py 312 4.293412 12 N py
101 -4.162450 4 C s 281 -4.063250 11 C s
Vector 154 Occ=0.000000D+00 E= 8.836217D-01
MO Center= -5.0D-01, 1.1D+00, -6.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.236384 6 C s 43 14.304675 2 N s
101 -10.877369 4 C s 97 10.010376 4 C s
314 8.292621 12 N s 256 -7.604419 10 C s
14 -5.596243 1 O s 281 -5.533954 11 C s
126 -4.648972 5 C s 252 4.617360 10 C s
Vector 155 Occ=0.000000D+00 E= 8.938875D-01
MO Center= 3.9D-01, 1.3D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.366696 11 C s 126 9.584131 5 C s
97 -9.480850 4 C s 159 -9.174566 6 C s
314 -7.913645 12 N s 101 7.692889 4 C s
194 7.719845 8 C s 155 -7.448806 6 C s
160 4.451001 6 C px 128 -4.355110 5 C py
Vector 156 Occ=0.000000D+00 E= 9.055038D-01
MO Center= 2.5D-01, -2.4D-01, 3.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.903370 12 N s 159 5.856013 6 C s
155 -5.720573 6 C s 126 5.452876 5 C s
196 4.720478 8 C py 256 -4.416017 10 C s
39 -4.315513 2 N s 223 4.041675 9 O s
372 -3.801780 14 O s 343 -3.372579 13 O s
Vector 157 Occ=0.000000D+00 E= 9.412602D-01
MO Center= 2.1D-01, 6.9D-01, 4.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.339055 4 C s 39 -7.663060 2 N s
252 -6.492932 10 C s 283 -6.113827 11 C py
281 -5.572080 11 C s 310 5.431373 12 N s
43 -4.549275 2 N s 100 -3.926444 4 C pz
101 -3.304237 4 C s 129 2.765897 5 C pz
Vector 158 Occ=0.000000D+00 E= 9.592873D-01
MO Center= 5.2D-01, -2.2D-01, 6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 19.038667 6 C s 126 -17.297655 5 C s
252 17.026129 10 C s 281 -15.598292 11 C s
194 -10.024799 8 C s 97 9.736507 4 C s
128 7.726074 5 C py 156 -7.435364 6 C px
195 6.072174 8 C px 254 5.799779 10 C py
Vector 159 Occ=0.000000D+00 E= 9.743373D-01
MO Center= 3.6D-01, 8.5D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.143563 10 C s 155 6.024338 6 C s
126 -5.000727 5 C s 283 4.137344 11 C py
196 -3.694285 8 C py 72 -3.287581 3 O s
194 -3.151115 8 C s 310 -3.118551 12 N s
253 -2.960578 10 C px 14 2.817953 1 O s
Vector 160 Occ=0.000000D+00 E= 9.808154D-01
MO Center= 2.0D-01, -2.3D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -15.746409 11 C s 155 14.359215 6 C s
126 -11.796383 5 C s 252 11.228009 10 C s
39 9.350414 2 N s 254 8.486749 10 C py
159 8.250676 6 C s 194 -7.975818 8 C s
100 6.822814 4 C pz 128 6.821892 5 C py
Vector 161 Occ=0.000000D+00 E= 9.930840D-01
MO Center= 1.1D-01, 6.8D-01, 2.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.255234 6 C s 198 4.291658 8 C s
256 -4.138593 10 C s 253 -3.892432 10 C px
155 3.688102 6 C s 97 3.621441 4 C s
310 3.512448 12 N s 195 -3.104610 8 C px
259 -3.103682 10 C pz 343 -3.055764 13 O s
Vector 162 Occ=0.000000D+00 E= 1.034312D+00
MO Center= 3.6D-02, 7.1D-01, -2.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.623228 4 C pz 68 3.141944 3 O s
43 3.055300 2 N s 99 -2.876745 4 C py
281 -2.827693 11 C s 252 -2.775451 10 C s
41 -2.732734 2 N py 10 2.663695 1 O s
314 2.412328 12 N s 42 2.373463 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.045066D+00
MO Center= -4.8D-02, -1.7D+00, 6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.563653 12 N s 343 -5.223031 13 O s
281 4.335230 11 C s 126 4.038533 5 C s
372 -3.063198 14 O s 254 -2.777125 10 C py
312 -2.609155 12 N py 342 2.557529 13 O pz
159 -2.544177 6 C s 198 2.376469 8 C s
Vector 164 Occ=0.000000D+00 E= 1.054958D+00
MO Center= 3.4D-01, 2.3D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.459717 5 C s 155 -4.942734 6 C s
252 -4.843778 10 C s 198 -3.850364 8 C s
227 3.557469 9 O s 195 -3.411023 8 C px
100 -3.376274 4 C pz 156 2.756765 6 C px
256 2.654673 10 C s 223 2.581432 9 O s
Vector 165 Occ=0.000000D+00 E= 1.060073D+00
MO Center= -5.8D-01, 3.2D-01, -6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.488178 6 C s 256 -6.494938 10 C s
281 5.830606 11 C s 257 -5.070671 10 C px
200 -4.761536 8 C py 252 -3.897092 10 C s
198 3.704797 8 C s 101 -3.608568 4 C s
254 -3.489182 10 C py 199 -3.111977 8 C px
Vector 166 Occ=0.000000D+00 E= 1.070476D+00
MO Center= -3.1D-01, 7.1D-01, -5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.001955 10 C s 198 6.403306 8 C s
159 -5.618447 6 C s 194 5.147681 8 C s
101 5.102884 4 C s 253 -4.425484 10 C px
97 -4.079625 4 C s 130 -4.091477 5 C s
283 4.025800 11 C py 281 -3.646433 11 C s
Vector 167 Occ=0.000000D+00 E= 1.076615D+00
MO Center= -3.3D-01, 1.3D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.748639 4 C s 159 -11.938056 6 C s
133 8.984241 5 C pz 131 8.855555 5 C px
103 8.680966 4 C py 161 -8.623825 6 C py
281 -8.242079 11 C s 256 -7.822851 10 C s
252 7.553973 10 C s 314 6.586366 12 N s
Vector 168 Occ=0.000000D+00 E= 1.083283D+00
MO Center= -2.0D-01, 7.3D-02, 1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.702092 2 N s 159 9.255368 6 C s
72 -7.867476 3 O s 101 -6.939765 4 C s
97 5.034671 4 C s 314 4.991598 12 N s
39 4.921011 2 N s 343 -4.876602 13 O s
99 -4.394443 4 C py 310 3.720451 12 N s
Vector 169 Occ=0.000000D+00 E= 1.085536D+00
MO Center= 3.1D-01, 2.1D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.173275 2 N s 101 -6.621165 4 C s
159 6.231420 6 C s 281 -5.974759 11 C s
99 -4.648677 4 C py 72 -4.608530 3 O s
43 4.140658 2 N s 372 -4.036800 14 O s
131 -3.990769 5 C px 194 3.740546 8 C s
Vector 170 Occ=0.000000D+00 E= 1.092873D+00
MO Center= 1.2D-01, 2.9D-01, -2.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.357614 4 C s 281 -8.330375 11 C s
126 -7.080930 5 C s 159 -5.132985 6 C s
101 4.981744 4 C s 99 -4.503807 4 C py
43 -4.110798 2 N s 155 4.117029 6 C s
128 3.963651 5 C py 14 3.031400 1 O s
Vector 171 Occ=0.000000D+00 E= 1.098840D+00
MO Center= 4.2D-01, -3.0D-01, -6.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.160938 10 C s 97 5.975466 4 C s
257 5.527111 10 C px 199 4.991131 8 C px
281 -4.950363 11 C s 161 4.883099 6 C py
259 4.620998 10 C pz 198 -4.472800 8 C s
99 -4.021214 4 C py 101 -3.579861 4 C s
Vector 172 Occ=0.000000D+00 E= 1.110558D+00
MO Center= 6.1D-01, -4.6D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.659685 8 C s 43 -8.710235 2 N s
14 7.097091 1 O s 200 -5.998641 8 C py
252 -5.982213 10 C s 101 5.230343 4 C s
198 -5.146800 8 C s 372 -5.152526 14 O s
103 4.666524 4 C py 130 4.495814 5 C s
Vector 173 Occ=0.000000D+00 E= 1.119339D+00
MO Center= -8.5D-01, 1.1D+00, -1.1D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.047260 6 C s 101 -7.154612 4 C s
97 -5.616743 4 C s 281 5.156729 11 C s
198 -4.739928 8 C s 104 -4.334761 4 C pz
131 -4.004172 5 C px 314 -3.980916 12 N s
72 -3.310692 3 O s 103 -3.089081 4 C py
Vector 174 Occ=0.000000D+00 E= 1.120961D+00
MO Center= -4.8D-03, -7.9D-02, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.351139 6 C s 97 10.966762 4 C s
194 -9.702890 8 C s 198 8.235855 8 C s
101 -7.680051 4 C s 252 7.279393 10 C s
126 -6.632175 5 C s 130 -4.896568 5 C s
256 -4.519159 10 C s 131 -4.186019 5 C px
Vector 175 Occ=0.000000D+00 E= 1.132718D+00
MO Center= -2.5D-01, 2.7D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.467743 12 N s 126 -5.582962 5 C s
155 4.984568 6 C s 372 -4.838051 14 O s
43 -4.566662 2 N s 194 -4.536973 8 C s
343 -4.396815 13 O s 101 4.033719 4 C s
159 -3.945505 6 C s 161 -3.932926 6 C py
Vector 176 Occ=0.000000D+00 E= 1.145095D+00
MO Center= 8.5D-02, 5.5D-02, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.210456 8 C s 14 -9.561114 1 O s
194 8.038102 8 C s 281 7.685739 11 C s
343 -7.451986 13 O s 256 -6.616606 10 C s
97 -6.287310 4 C s 101 6.097362 4 C s
130 -5.755613 5 C s 372 5.093744 14 O s
Vector 177 Occ=0.000000D+00 E= 1.152125D+00
MO Center= 2.3D-01, -7.8D-01, 7.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.737002 5 C s 252 -8.221016 10 C s
72 4.782665 3 O s 101 -4.565784 4 C s
194 4.309507 8 C s 128 -3.990098 5 C py
159 3.830498 6 C s 14 -3.299403 1 O s
133 -2.968088 5 C pz 254 -2.791435 10 C py
Vector 178 Occ=0.000000D+00 E= 1.157973D+00
MO Center= -3.3D-01, -4.8D-01, 6.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -9.818823 8 C s 372 -9.106067 14 O s
130 9.040256 5 C s 281 8.898538 11 C s
343 8.575482 13 O s 14 -7.435056 1 O s
126 -5.806150 5 C s 161 -5.799520 6 C py
315 -5.584673 12 N px 317 -5.517314 12 N pz
Vector 179 Occ=0.000000D+00 E= 1.163544D+00
MO Center= -2.6D-01, 5.4D-01, -2.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.646564 6 C s 126 9.822573 5 C s
198 9.025027 8 C s 43 7.732123 2 N s
130 -6.734198 5 C s 101 6.090637 4 C s
281 -6.105909 11 C s 72 -5.923204 3 O s
97 -5.661092 4 C s 372 -5.044387 14 O s
Vector 180 Occ=0.000000D+00 E= 1.175465D+00
MO Center= -5.9D-02, -1.0D+00, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.720722 4 C s 159 -14.329907 6 C s
198 12.557748 8 C s 314 -12.473776 12 N s
252 -7.607813 10 C s 130 -6.676022 5 C s
343 6.476170 13 O s 43 -6.153493 2 N s
133 5.515814 5 C pz 281 4.852017 11 C s
Vector 181 Occ=0.000000D+00 E= 1.178432D+00
MO Center= -2.2D-01, 1.2D+00, -3.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.831105 2 N s 159 11.170068 6 C s
72 -9.411782 3 O s 101 -8.694385 4 C s
130 -7.520522 5 C s 126 -7.447758 5 C s
103 -7.370921 4 C py 194 -7.344955 8 C s
97 7.116564 4 C s 198 6.330587 8 C s
Vector 182 Occ=0.000000D+00 E= 1.189809D+00
MO Center= 4.4D-01, -8.9D-01, 3.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -7.524300 10 C s 257 -7.183165 10 C px
159 7.059411 6 C s 126 -5.356956 5 C s
198 4.931052 8 C s 201 -4.802244 8 C pz
14 -4.473049 1 O s 200 -4.431060 8 C py
45 -3.809282 2 N py 281 -3.586985 11 C s
Vector 183 Occ=0.000000D+00 E= 1.203568D+00
MO Center= 1.2D+00, -6.1D-01, 7.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.197536 6 C s 256 -14.331813 10 C s
200 -10.268912 8 C py 257 -9.150205 10 C px
201 -6.074224 8 C pz 199 -5.568306 8 C px
161 -5.337323 6 C py 101 -5.265703 4 C s
72 -5.027027 3 O s 155 -5.023397 6 C s
Vector 184 Occ=0.000000D+00 E= 1.208062D+00
MO Center= 6.5D-02, -4.7D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.698338 12 N s 252 11.298238 10 C s
256 -11.165685 10 C s 194 -8.168834 8 C s
200 -8.162780 8 C py 101 7.585229 4 C s
155 7.301205 6 C s 257 -7.140846 10 C px
368 6.973147 14 O s 259 -6.780218 10 C pz
Vector 185 Occ=0.000000D+00 E= 1.210386D+00
MO Center= 5.0D-01, 6.2D-02, 5.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.089235 8 C s 281 9.632770 11 C s
256 7.522232 10 C s 198 -7.092765 8 C s
126 -6.653341 5 C s 99 6.309989 4 C py
223 -5.999601 9 O s 257 5.791397 10 C px
97 -5.504343 4 C s 200 5.328798 8 C py
Vector 186 Occ=0.000000D+00 E= 1.217022D+00
MO Center= 3.6D-02, 6.5D-01, -8.3D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -10.597434 8 C s 97 10.085604 4 C s
155 8.496078 6 C s 256 6.581635 10 C s
159 -6.477234 6 C s 257 5.612909 10 C px
200 5.370676 8 C py 14 4.761589 1 O s
161 4.729409 6 C py 130 -4.243461 5 C s
Vector 187 Occ=0.000000D+00 E= 1.230757D+00
MO Center= 2.9D-02, 8.3D-01, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.655509 4 C s 159 8.477573 6 C s
198 8.059476 8 C s 281 -6.762255 11 C s
256 -6.270461 10 C s 126 5.855701 5 C s
283 -4.810623 11 C py 72 -4.413087 3 O s
130 -4.395225 5 C s 194 -4.204556 8 C s
Vector 188 Occ=0.000000D+00 E= 1.236043D+00
MO Center= 1.6D-01, -1.2D-01, 3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.813362 1 O s 45 6.135688 2 N py
198 -6.109277 8 C s 72 -5.544806 3 O s
195 5.134658 8 C px 256 5.094699 10 C s
314 -5.089522 12 N s 223 -4.793006 9 O s
252 4.800289 10 C s 155 4.523902 6 C s
Vector 189 Occ=0.000000D+00 E= 1.247611D+00
MO Center= -1.5D-01, 3.1D-02, 1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.361246 8 C s 159 -12.973657 6 C s
72 10.999569 3 O s 283 10.274202 11 C py
130 -9.914773 5 C s 314 -9.247821 12 N s
161 9.074310 6 C py 194 -8.931290 8 C s
252 8.935531 10 C s 14 -8.749819 1 O s
Vector 190 Occ=0.000000D+00 E= 1.260317D+00
MO Center= 9.0D-02, 5.2D-01, 4.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.125792 5 C s 155 -16.294509 6 C s
281 14.094217 11 C s 43 -12.634073 2 N s
252 -8.785791 10 C s 128 -5.798580 5 C py
14 5.597203 1 O s 198 4.727431 8 C s
72 4.136587 3 O s 194 4.083045 8 C s
Vector 191 Occ=0.000000D+00 E= 1.272194D+00
MO Center= 9.9D-03, 3.1D-01, 1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.096307 13 O s 194 -7.180517 8 C s
126 -7.078966 5 C s 155 5.989001 6 C s
198 -5.965512 8 C s 372 -5.894638 14 O s
14 5.798844 1 O s 43 -5.284325 2 N s
252 5.186740 10 C s 317 -4.680603 12 N pz
Vector 192 Occ=0.000000D+00 E= 1.282363D+00
MO Center= -7.8D-01, -8.4D-01, -5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.660762 14 O s 343 -13.078664 13 O s
317 10.577665 12 N pz 315 9.840894 12 N px
10 -9.559437 1 O s 159 8.904120 6 C s
368 -8.307376 14 O s 14 8.214101 1 O s
259 -8.182906 10 C pz 256 -7.835810 10 C s
Vector 193 Occ=0.000000D+00 E= 1.294275D+00
MO Center= -6.7D-02, 1.4D+00, -3.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 17.217761 10 C s 72 -13.192291 3 O s
45 8.984380 2 N py 68 8.976087 3 O s
14 7.560065 1 O s 103 -7.134686 4 C py
343 6.882204 13 O s 314 -6.555401 12 N s
97 6.502393 4 C s 281 -6.111850 11 C s
Vector 194 Occ=0.000000D+00 E= 1.297228D+00
MO Center= -1.2D-01, -7.5D-01, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.205810 12 N s 43 9.242091 2 N s
343 -7.676751 13 O s 159 7.278818 6 C s
256 -6.395951 10 C s 339 6.053095 13 O s
101 -5.285042 4 C s 310 -4.920736 12 N s
259 -4.708726 10 C pz 68 4.267418 3 O s
Vector 195 Occ=0.000000D+00 E= 1.312236D+00
MO Center= 1.6D-01, -1.2D-01, 1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 20.175618 11 C s 97 -16.812058 4 C s
252 -15.866430 10 C s 155 -13.179031 6 C s
72 -10.604489 3 O s 195 -10.455613 8 C px
126 10.322222 5 C s 314 9.041539 12 N s
223 8.938744 9 O s 343 -8.487902 13 O s
Vector 196 Occ=0.000000D+00 E= 1.323691D+00
MO Center= 1.2D-01, 4.7D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.935949 6 C s 155 -8.799933 6 C s
101 -8.134462 4 C s 43 7.832696 2 N s
314 7.694915 12 N s 72 -6.378343 3 O s
281 -6.394984 11 C s 194 6.039856 8 C s
97 -5.886189 4 C s 256 -4.691514 10 C s
Vector 197 Occ=0.000000D+00 E= 1.334402D+00
MO Center= -1.4D-01, -5.5D-01, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.062469 8 C s 126 13.670957 5 C s
97 -12.271469 4 C s 130 -11.973624 5 C s
252 10.877977 10 C s 372 10.589279 14 O s
43 10.192675 2 N s 256 -9.033631 10 C s
159 8.737200 6 C s 343 -8.473062 13 O s
Vector 198 Occ=0.000000D+00 E= 1.339516D+00
MO Center= 3.8D-01, 5.4D-01, 3.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.862069 11 C s 126 -7.811989 5 C s
194 -6.706830 8 C s 372 5.735855 14 O s
198 5.608041 8 C s 223 5.336567 9 O s
343 -4.159438 13 O s 196 4.033749 8 C py
317 3.914465 12 N pz 130 -3.868100 5 C s
Vector 199 Occ=0.000000D+00 E= 1.344287D+00
MO Center= 1.9D-01, 4.9D-01, 2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 11.960746 13 O s 256 11.071747 10 C s
72 -10.357078 3 O s 101 -9.727634 4 C s
103 -9.334745 4 C py 257 9.216969 10 C px
161 8.658054 6 C py 259 8.549248 10 C pz
372 -8.080605 14 O s 315 -7.802199 12 N px
Vector 200 Occ=0.000000D+00 E= 1.366176D+00
MO Center= 8.4D-03, 1.5D-01, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -20.904853 11 C s 97 19.680630 4 C s
99 -9.100948 4 C py 314 9.122074 12 N s
283 -7.202066 11 C py 343 -6.587698 13 O s
198 5.403245 8 C s 252 5.311815 10 C s
339 5.090813 13 O s 161 5.016557 6 C py
Vector 201 Occ=0.000000D+00 E= 1.376673D+00
MO Center= 1.5D-01, 4.6D-01, 1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.524427 6 C s 97 -9.756090 4 C s
101 7.139423 4 C s 159 -7.033104 6 C s
100 -5.873384 4 C pz 127 -5.619208 5 C px
129 -4.534491 5 C pz 314 -4.343147 12 N s
98 -4.257070 4 C px 194 -4.079492 8 C s
Vector 202 Occ=0.000000D+00 E= 1.384185D+00
MO Center= 5.4D-01, -4.2D-01, 3.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.742497 6 C s 97 12.302464 4 C s
126 -10.378350 5 C s 196 -7.128851 8 C py
43 -5.382808 2 N s 72 4.802799 3 O s
128 4.310939 5 C py 157 -4.168743 6 C py
259 -3.594939 10 C pz 158 -3.534709 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.405020D+00
MO Center= 9.5D-02, 5.0D-01, 8.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.588975 4 C s 281 -10.107823 11 C s
159 9.886200 6 C s 314 6.149429 12 N s
253 -6.032803 10 C px 283 5.999754 11 C py
157 -5.590660 6 C py 43 -5.513926 2 N s
256 -5.071655 10 C s 101 -4.961611 4 C s
Vector 204 Occ=0.000000D+00 E= 1.421509D+00
MO Center= 6.3D-01, 2.3D-01, 4.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.038250 6 C s 194 -11.437651 8 C s
196 -8.429244 8 C py 281 8.240979 11 C s
198 6.303809 8 C s 126 -6.067291 5 C s
43 5.938491 2 N s 223 -5.675094 9 O s
157 -5.456744 6 C py 256 -5.400876 10 C s
Vector 205 Occ=0.000000D+00 E= 1.448304D+00
MO Center= 3.1D-01, 1.4D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 24.514490 10 C s 281 -18.741894 11 C s
194 -13.591057 8 C s 97 11.059712 4 C s
126 -8.694430 5 C s 155 6.692713 6 C s
159 6.725450 6 C s 132 4.389859 5 C py
282 -4.160645 11 C px 310 -4.170293 12 N s
Vector 206 Occ=0.000000D+00 E= 1.462960D+00
MO Center= 2.0D-01, 4.2D-01, 2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.631880 6 C s 97 11.431111 4 C s
159 -8.124889 6 C s 281 -7.197825 11 C s
101 6.724846 4 C s 126 -6.131126 5 C s
314 -5.331354 12 N s 310 4.608493 12 N s
252 3.964285 10 C s 39 -3.834587 2 N s
Vector 207 Occ=0.000000D+00 E= 1.474555D+00
MO Center= -4.5D-01, 5.8D-01, -6.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.636554 6 C s 97 7.832391 4 C s
101 -7.775767 4 C s 39 -5.912102 2 N s
314 -5.546804 12 N s 343 4.946676 13 O s
103 -4.858215 4 C py 194 -4.237975 8 C s
281 -4.135394 11 C s 131 -3.825331 5 C px
Vector 208 Occ=0.000000D+00 E= 1.490902D+00
MO Center= 1.6D-01, 5.9D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -18.167679 11 C s 97 17.071557 4 C s
252 14.935361 10 C s 155 14.285952 6 C s
126 -12.971053 5 C s 194 -11.339732 8 C s
43 -7.413922 2 N s 99 -5.744177 4 C py
195 5.475621 8 C px 223 -5.347375 9 O s
Vector 209 Occ=0.000000D+00 E= 1.498985D+00
MO Center= 3.2D-02, 6.9D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 6.633138 11 C py 99 6.115003 4 C py
97 -5.938465 4 C s 252 4.357067 10 C s
253 -4.328222 10 C px 126 -4.292809 5 C s
161 4.197334 6 C py 132 -3.890886 5 C py
310 -3.731872 12 N s 156 3.174441 6 C px
Vector 210 Occ=0.000000D+00 E= 1.511984D+00
MO Center= -5.5D-01, 4.7D-01, -5.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 14.763452 11 C s 97 -7.431056 4 C s
252 -6.733177 10 C s 99 3.750169 4 C py
198 3.323533 8 C s 43 2.970748 2 N s
130 -2.946115 5 C s 100 2.805411 4 C pz
39 2.778098 2 N s 157 -2.485178 6 C py
Vector 211 Occ=0.000000D+00 E= 1.527372D+00
MO Center= -1.5D-02, 5.9D-02, 6.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.043033 5 C s 155 -8.094913 6 C s
97 -6.446406 4 C s 223 6.205850 9 O s
198 5.952688 8 C s 195 -4.044079 8 C px
130 -3.948195 5 C s 132 3.523520 5 C py
43 3.331921 2 N s 103 -3.149503 4 C py
Vector 212 Occ=0.000000D+00 E= 1.546920D+00
MO Center= -2.8D-01, -8.7D-01, 2.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.402862 4 C s 159 -9.019748 6 C s
283 -9.003268 11 C py 155 7.216207 6 C s
99 -6.332347 4 C py 198 -5.931295 8 C s
39 -5.159792 2 N s 100 -4.883752 4 C pz
253 4.858998 10 C px 101 4.772195 4 C s
Vector 213 Occ=0.000000D+00 E= 1.579571D+00
MO Center= 4.8D-01, 7.1D-01, 6.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.251517 5 C s 198 6.283788 8 C s
314 -3.809444 12 N s 101 3.362956 4 C s
281 3.144577 11 C s 257 -2.919073 10 C px
132 2.846670 5 C py 390 -2.756044 15 H s
194 2.736460 8 C s 160 2.666763 6 C px
Vector 214 Occ=0.000000D+00 E= 1.599085D+00
MO Center= 5.1D-01, -1.6D-01, 4.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.775204 6 C s 194 -10.837881 8 C s
126 -9.700897 5 C s 196 -4.696733 8 C py
39 4.152985 2 N s 157 -4.008836 6 C py
254 4.013872 10 C py 281 -3.551697 11 C s
160 -2.931510 6 C px 101 -2.896732 4 C s
Vector 215 Occ=0.000000D+00 E= 1.622564D+00
MO Center= 1.2D-01, 8.0D-01, 2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.501405 6 C s 281 -6.110286 11 C s
252 5.810832 10 C s 256 -3.902889 10 C s
254 3.621690 10 C py 101 -3.547911 4 C s
310 3.488013 12 N s 194 -3.429022 8 C s
223 -3.290506 9 O s 257 -3.259898 10 C px
Vector 216 Occ=0.000000D+00 E= 1.669531D+00
MO Center= -5.3D-01, 7.1D-01, -6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.444781 2 N s 194 3.325183 8 C s
198 -3.052997 8 C s 159 2.867998 6 C s
41 -2.568900 2 N py 100 2.435185 4 C pz
254 -2.438553 10 C py 103 -2.382408 4 C py
101 -2.267319 4 C s 130 2.231769 5 C s
Vector 217 Occ=0.000000D+00 E= 1.679504D+00
MO Center= 1.1D+00, -4.0D-01, 7.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.661644 6 C s 200 -3.970452 8 C py
256 -3.759827 10 C s 257 -3.291563 10 C px
253 3.092905 10 C px 281 -3.042316 11 C s
314 -2.954283 12 N s 39 2.850087 2 N s
198 -2.846544 8 C s 170 -2.749071 6 C dxy
Vector 218 Occ=0.000000D+00 E= 1.697365D+00
MO Center= 2.8D-01, -5.6D-01, 2.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 12.301480 11 C s 310 -9.862777 12 N s
155 -9.117464 6 C s 126 8.852155 5 C s
39 -8.166736 2 N s 254 -7.363180 10 C py
194 7.212511 8 C s 312 -5.346261 12 N py
100 -4.007149 4 C pz 99 3.963964 4 C py
Vector 219 Occ=0.000000D+00 E= 1.702896D+00
MO Center= 1.4D-01, 2.8D-01, -5.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.295869 2 N pz 159 3.063459 6 C s
99 -2.975947 4 C py 281 -2.987224 11 C s
101 -2.859989 4 C s 39 2.782602 2 N s
103 -2.633382 4 C py 155 2.637193 6 C s
131 -2.316404 5 C px 194 2.282975 8 C s
Vector 220 Occ=0.000000D+00 E= 1.729452D+00
MO Center= -1.5D-01, -8.4D-01, 1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.185580 11 C py 99 5.905493 4 C py
97 -4.959847 4 C s 281 3.994318 11 C s
196 -3.968204 8 C py 198 -3.613149 8 C s
253 -3.274728 10 C px 223 -3.092959 9 O s
310 -3.064493 12 N s 252 2.792193 10 C s
Vector 221 Occ=0.000000D+00 E= 1.754186D+00
MO Center= 3.1D-01, -3.0D-01, 1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.098219 6 C s 101 -3.919293 4 C s
41 -3.445053 2 N py 310 3.454716 12 N s
100 3.216790 4 C pz 194 -3.173515 8 C s
103 -3.018846 4 C py 126 -2.697862 5 C s
252 2.489832 10 C s 68 2.053688 3 O s
Vector 222 Occ=0.000000D+00 E= 1.791325D+00
MO Center= 1.2D-01, -1.4D+00, 5.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.851502 12 N s 368 -3.830491 14 O s
311 -3.632525 12 N px 313 -3.636172 12 N pz
252 3.192458 10 C s 339 3.191225 13 O s
39 2.934051 2 N s 43 -2.792047 2 N s
281 -2.784728 11 C s 314 -2.644672 12 N s
Vector 223 Occ=0.000000D+00 E= 1.806370D+00
MO Center= -5.3D-01, 9.1D-01, -4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.061526 1 O s 42 4.034480 2 N pz
99 -3.740916 4 C py 43 3.414123 2 N s
126 -3.369599 5 C s 281 -3.379070 11 C s
155 3.110466 6 C s 41 2.863528 2 N py
68 -2.646000 3 O s 40 2.357838 2 N px
Vector 224 Occ=0.000000D+00 E= 1.821816D+00
MO Center= -5.8D-01, 5.3D-01, -7.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.354993 2 N py 68 -4.080385 3 O s
252 3.749200 10 C s 43 -3.177058 2 N s
42 2.878446 2 N pz 10 2.796186 1 O s
101 2.336409 4 C s 14 2.137279 1 O s
100 -2.029210 4 C pz 159 -2.036055 6 C s
Vector 225 Occ=0.000000D+00 E= 1.838803D+00
MO Center= -2.3D-01, 9.8D-01, -2.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.553471 12 N s 256 -5.834986 10 C s
126 -5.157551 5 C s 310 -5.058360 12 N s
97 -4.005888 4 C s 155 3.841263 6 C s
39 3.351699 2 N s 198 3.256187 8 C s
142 -2.877680 5 C dxz 257 -2.799039 10 C px
Vector 226 Occ=0.000000D+00 E= 1.845492D+00
MO Center= -2.6D-01, -2.4D-01, -1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.197543 2 N s 43 -7.164117 2 N s
159 -6.406099 6 C s 310 6.230445 12 N s
314 -6.123612 12 N s 256 5.582423 10 C s
101 4.027662 4 C s 283 3.902603 11 C py
97 -3.562617 4 C s 198 -3.355759 8 C s
Vector 227 Occ=0.000000D+00 E= 1.876556D+00
MO Center= 1.1D-01, 7.6D-02, 4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.262121 2 N s 310 -5.381332 12 N s
155 -3.870272 6 C s 43 -2.968334 2 N s
194 -2.828223 8 C s 339 2.838676 13 O s
172 -2.808895 6 C dyy 159 -2.787495 6 C s
314 2.691923 12 N s 142 2.621119 5 C dxz
Vector 228 Occ=0.000000D+00 E= 1.883443D+00
MO Center= -5.5D-01, 1.6D-01, -2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.466573 12 N s 99 -6.190374 4 C py
283 -6.140176 11 C py 97 5.629021 4 C s
281 -5.150299 11 C s 314 -5.022962 12 N s
159 -4.621868 6 C s 256 4.260522 10 C s
155 3.697961 6 C s 39 2.664308 2 N s
Vector 229 Occ=0.000000D+00 E= 1.898768D+00
MO Center= 8.4D-02, -4.8D-01, 5.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 5.227908 11 C py 97 -4.521586 4 C s
310 4.450064 12 N s 252 3.768810 10 C s
198 -3.504446 8 C s 99 3.036175 4 C py
130 2.744184 5 C s 115 2.345186 4 C dyz
372 -2.242272 14 O s 39 2.209982 2 N s
Vector 230 Occ=0.000000D+00 E= 1.910999D+00
MO Center= 1.7D-01, 3.7D-02, -1.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.110884 2 N s 310 -5.462069 12 N s
256 -4.916874 10 C s 314 4.733279 12 N s
161 -3.611259 6 C py 257 -3.600806 10 C px
200 -3.168349 8 C py 43 -3.150091 2 N s
223 2.853730 9 O s 101 2.692141 4 C s
Vector 231 Occ=0.000000D+00 E= 1.938807D+00
MO Center= -1.9D-01, 7.6D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.094060 2 N s 97 -5.314691 4 C s
314 -4.899591 12 N s 115 -3.510488 4 C dyz
252 3.486443 10 C s 310 3.439861 12 N s
389 3.236213 15 H s 112 -2.935780 4 C dxy
144 -2.932836 5 C dyz 256 2.902001 10 C s
Vector 232 Occ=0.000000D+00 E= 1.957744D+00
MO Center= -5.9D-02, 8.9D-02, 1.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.787155 4 C s 283 -7.684050 11 C py
99 -5.762341 4 C py 281 -4.186581 11 C s
253 3.941704 10 C px 43 -3.448743 2 N s
155 3.316380 6 C s 143 3.279453 5 C dyy
389 -2.854202 15 H s 126 -2.790835 5 C s
Vector 233 Occ=0.000000D+00 E= 2.076531D+00
MO Center= 5.0D-01, -1.3D+00, 6.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.530324 12 N s 198 -3.670285 8 C s
298 3.372874 11 C dyy 194 -2.819719 8 C s
253 2.691010 10 C px 130 2.491183 5 C s
248 -2.451766 10 C s 266 -2.383767 10 C dxx
211 2.264957 8 C dyy 223 -2.264235 9 O s
Vector 234 Occ=0.000000D+00 E= 2.088975D+00
MO Center= 6.1D-01, 1.9D-02, 2.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.745213 2 N s 122 3.885340 5 C s
298 3.728761 11 C dyy 143 3.549478 5 C dyy
151 -3.360049 6 C s 93 -3.142001 4 C s
169 -3.153912 6 C dxx 176 2.824861 7 H s
389 -2.819818 15 H s 172 -2.483924 6 C dyy
Vector 235 Occ=0.000000D+00 E= 2.099981D+00
MO Center= -6.4D-01, 1.4D+00, -1.0D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.750510 11 C s 252 -6.574641 10 C s
126 5.988378 5 C s 97 -5.217332 4 C s
194 4.540202 8 C s 155 -4.035143 6 C s
310 -3.426980 12 N s 198 3.081268 8 C s
254 -3.046163 10 C py 176 -2.744915 7 H s
Vector 236 Occ=0.000000D+00 E= 2.123343D+00
MO Center= 4.4D-03, -1.5D+00, 3.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.767792 10 C s 281 -4.053706 11 C s
254 3.115761 10 C py 194 -3.060691 8 C s
126 -2.449232 5 C s 155 2.192891 6 C s
97 2.174000 4 C s 39 2.015122 2 N s
314 1.923361 12 N s 198 1.891094 8 C s
Vector 237 Occ=0.000000D+00 E= 2.214451D+00
MO Center= -3.7D-01, -1.5D-01, -1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 8.161089 10 C s 198 -7.339649 8 C s
257 5.223313 10 C px 143 4.744839 5 C dyy
389 -4.684007 15 H s 310 4.526763 12 N s
259 4.160104 10 C pz 130 3.635991 5 C s
287 -3.434783 11 C py 200 3.370656 8 C py
Vector 238 Occ=0.000000D+00 E= 2.243462D+00
MO Center= -8.5D-02, 2.1D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 6.423733 7 H s 143 6.172845 5 C dyy
389 -5.477016 15 H s 171 -5.265060 6 C dxz
151 -4.750596 6 C s 281 4.748878 11 C s
122 4.454517 5 C s 169 -4.288888 6 C dxx
310 -4.045646 12 N s 174 -3.408426 6 C dzz
Vector 239 Occ=0.000000D+00 E= 2.289922D+00
MO Center= -4.0D-01, 1.5D-01, -3.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.747637 7 H s 314 -3.542216 12 N s
389 -3.493006 15 H s 155 3.422099 6 C s
143 3.327042 5 C dyy 171 -3.128967 6 C dxz
126 -2.946202 5 C s 169 -2.553682 6 C dxx
151 -2.347514 6 C s 194 -2.285364 8 C s
Vector 240 Occ=0.000000D+00 E= 2.313130D+00
MO Center= -4.5D-01, -1.3D-01, -2.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.897635 2 N s 143 -2.451633 5 C dyy
122 -2.262623 5 C s 114 2.221577 4 C dyy
298 -2.220566 11 C dyy 93 2.204393 4 C s
248 2.119436 10 C s 151 2.106766 6 C s
296 2.077117 11 C dxy 389 2.062023 15 H s
Vector 241 Occ=0.000000D+00 E= 2.381197D+00
MO Center= 1.5D-01, -8.3D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -3.750372 12 N s 298 3.658054 11 C dyy
195 -3.339380 8 C px 283 3.251392 11 C py
159 3.160003 6 C s 97 -3.040240 4 C s
266 -2.984837 10 C dxx 99 2.967220 4 C py
281 2.919578 11 C s 93 -2.385804 4 C s
Vector 242 Occ=0.000000D+00 E= 2.426333D+00
MO Center= 2.5D-01, -1.7D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.888967 6 C s 176 6.039103 7 H s
389 -5.388632 15 H s 170 -5.058978 6 C dxy
298 -5.021078 11 C dyy 126 -4.742033 5 C s
171 -4.691365 6 C dxz 209 -4.639104 8 C dxy
39 4.567272 2 N s 143 4.392216 5 C dyy
Vector 243 Occ=0.000000D+00 E= 2.495692D+00
MO Center= -2.6D-01, -1.4D+00, 2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.104312 12 N s 314 -5.763666 12 N s
368 -5.139802 14 O s 339 -5.057071 13 O s
223 -3.733786 9 O s 68 -3.430288 3 O s
194 2.536372 8 C s 252 2.451712 10 C s
39 2.365215 2 N s 312 -2.335375 12 N py
Vector 244 Occ=0.000000D+00 E= 2.509811D+00
MO Center= -5.7D-01, 1.5D+00, -1.0D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.447014 2 N s 68 -6.733623 3 O s
10 -4.812296 1 O s 310 -4.258169 12 N s
281 3.919121 11 C s 97 -3.838131 4 C s
70 3.564021 3 O py 101 -3.565941 4 C s
159 3.307823 6 C s 43 -3.286320 2 N s
Vector 245 Occ=0.000000D+00 E= 2.520955D+00
MO Center= 2.5D-02, 8.4D-01, -2.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.478102 7 H s 143 2.934024 5 C dyy
389 -2.890391 15 H s 170 -2.736115 6 C dxy
209 -2.711709 8 C dxy 252 -2.701566 10 C s
39 2.623268 2 N s 171 -2.633135 6 C dxz
113 -2.593580 4 C dxz 126 2.564582 5 C s
Vector 246 Occ=0.000000D+00 E= 2.536515D+00
MO Center= 6.3D-01, -9.8D-01, 4.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -5.414833 14 O s 159 5.180494 6 C s
256 -5.168423 10 C s 223 4.701729 9 O s
155 -4.342295 6 C s 209 4.012202 8 C dxy
257 -3.534686 10 C px 200 -3.265670 8 C py
170 3.028416 6 C dxy 281 -3.018325 11 C s
Vector 247 Occ=0.000000D+00 E= 2.560030D+00
MO Center= 2.5D-01, -1.2D+00, 3.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.195134 13 O s 223 -6.376670 9 O s
10 5.059967 1 O s 281 -4.753135 11 C s
313 -4.764655 12 N pz 195 4.306143 8 C px
155 4.247706 6 C s 97 3.926539 4 C s
368 -3.917843 14 O s 252 3.835213 10 C s
Vector 248 Occ=0.000000D+00 E= 2.571646D+00
MO Center= -7.4D-01, 1.0D+00, -1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.320151 1 O s 159 6.662208 6 C s
68 -6.113679 3 O s 41 5.838938 2 N py
101 -4.614986 4 C s 42 4.278015 2 N pz
339 -3.697371 13 O s 13 3.545971 1 O pz
99 -3.486247 4 C py 72 -3.323889 3 O s
Vector 249 Occ=0.000000D+00 E= 2.598137D+00
MO Center= 6.7D-01, -1.3D+00, 4.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.434618 9 O s 159 -6.529614 6 C s
368 -3.856806 14 O s 256 3.748264 10 C s
194 -3.532511 8 C s 101 3.385256 4 C s
190 -3.350706 8 C s 252 -3.086420 10 C s
200 3.064737 8 C py 253 2.914595 10 C px
Vector 250 Occ=0.000000D+00 E= 2.681809D+00
MO Center= -1.9D-01, -1.6D+00, 4.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.347782 12 N s 97 3.391864 4 C s
281 -3.173524 11 C s 343 -2.901681 13 O s
372 -2.785961 14 O s 43 -2.760071 2 N s
326 2.435933 12 N dxz 256 -2.307455 10 C s
368 2.260533 14 O s 14 2.079663 1 O s
Vector 251 Occ=0.000000D+00 E= 2.689614D+00
MO Center= -7.5D-01, 1.8D+00, -1.2D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.781971 2 N s 314 3.693884 12 N s
57 3.371308 2 N dyz 14 -3.083440 1 O s
72 -2.604376 3 O s 68 2.009059 3 O s
256 -1.972335 10 C s 343 -1.970133 13 O s
259 -1.868688 10 C pz 54 1.853764 2 N dxy
Vector 252 Occ=0.000000D+00 E= 2.747731D+00
MO Center= 5.8D-01, 3.2D-01, 7.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.954216 8 C s 130 -3.883027 5 C s
252 3.205942 10 C s 283 3.122006 11 C py
97 -2.704227 4 C s 39 2.305443 2 N s
310 -2.289938 12 N s 99 1.932219 4 C py
372 1.869228 14 O s 101 1.804743 4 C s
Vector 253 Occ=0.000000D+00 E= 2.825753D+00
MO Center= 6.9D-01, 6.2D-01, 6.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.052503 2 N s 97 -2.547098 4 C s
223 2.249384 9 O s 159 -1.985479 6 C s
310 -1.867956 12 N s 314 -1.769632 12 N s
389 -1.769874 15 H s 283 1.730524 11 C py
101 1.514590 4 C s 196 1.521404 8 C py
Vector 254 Occ=0.000000D+00 E= 2.862888D+00
MO Center= 7.9D-01, 1.3D+00, 9.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.332066 7 H s 223 -3.928278 9 O s
155 3.706030 6 C s 97 -3.486567 4 C s
389 2.983948 15 H s 195 2.927163 8 C px
283 2.840834 11 C py 99 2.326993 4 C py
156 -2.279464 6 C px 196 -2.272452 8 C py
Vector 255 Occ=0.000000D+00 E= 2.912759D+00
MO Center= 6.7D-01, 4.5D-01, 6.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.333419 5 C s 155 -5.845033 6 C s
128 -3.691387 5 C py 156 2.637644 6 C px
389 2.343128 15 H s 97 -2.177882 4 C s
252 -2.088530 10 C s 198 -2.005328 8 C s
158 1.944513 6 C pz 130 1.899202 5 C s
Vector 256 Occ=0.000000D+00 E= 2.933049D+00
MO Center= -9.3D-02, 1.1D-01, -2.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -4.834830 11 C s 155 4.506579 6 C s
126 -2.882847 5 C s 99 -2.299440 4 C py
389 -2.235877 15 H s 176 2.203981 7 H s
143 2.180501 5 C dyy 161 2.053578 6 C py
151 -1.970333 6 C s 122 1.911786 5 C s
Vector 257 Occ=0.000000D+00 E= 2.948647D+00
MO Center= 5.0D-01, 3.1D-01, 4.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.600384 6 C s 314 2.995671 12 N s
126 -2.893085 5 C s 223 -1.821365 9 O s
176 1.809996 7 H s 156 -1.799367 6 C px
159 -1.684701 6 C s 158 -1.675640 6 C pz
101 1.499540 4 C s 151 -1.445554 6 C s
Vector 258 Occ=0.000000D+00 E= 2.976013D+00
MO Center= 5.9D-01, 3.5D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.097991 6 C s 256 4.654838 10 C s
159 -4.469266 6 C s 126 -3.739725 5 C s
200 2.641989 8 C py 252 2.484742 10 C s
194 -2.418178 8 C s 389 -2.426031 15 H s
287 -2.411572 11 C py 161 2.340968 6 C py
Vector 259 Occ=0.000000D+00 E= 3.049323D+00
MO Center= -4.2D-02, 1.6D-01, 1.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.469633 5 C s 314 1.854114 12 N s
155 -1.729491 6 C s 252 -1.684690 10 C s
343 -1.584799 13 O s 122 -1.431207 5 C s
159 -1.348545 6 C s 41 1.335912 2 N py
68 -1.289523 3 O s 339 1.231558 13 O s
Vector 260 Occ=0.000000D+00 E= 3.080748D+00
MO Center= 4.6D-01, 4.8D-01, 4.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.068087 5 C s 155 -4.564215 6 C s
198 3.462200 8 C s 314 3.186761 12 N s
43 2.947796 2 N s 128 -2.581297 5 C py
97 -2.269713 4 C s 10 2.217020 1 O s
122 -2.035118 5 C s 310 -2.038925 12 N s
Vector 261 Occ=0.000000D+00 E= 3.099182D+00
MO Center= 3.7D-01, 5.4D-01, 3.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.411204 10 C s 159 3.394782 6 C s
155 2.570686 6 C s 281 -2.129809 11 C s
39 2.107740 2 N s 101 -1.971028 4 C s
14 -1.769545 1 O s 10 1.749732 1 O s
368 1.599035 14 O s 99 -1.559455 4 C py
Vector 262 Occ=0.000000D+00 E= 3.133104D+00
MO Center= -1.3D-01, 2.2D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.453351 6 C s 101 3.265546 4 C s
43 -2.936976 2 N s 14 2.912668 1 O s
97 -2.753061 4 C s 372 2.301178 14 O s
155 1.879988 6 C s 267 1.885822 10 C dxy
10 -1.870003 1 O s 343 -1.719383 13 O s
Vector 263 Occ=0.000000D+00 E= 3.149828D+00
MO Center= 5.7D-01, -1.6D-01, 3.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.143801 9 O s 198 6.284518 8 C s
155 -6.117637 6 C s 126 4.683534 5 C s
372 4.033183 14 O s 130 -3.799395 5 C s
101 2.843251 4 C s 194 2.829627 8 C s
195 -2.803804 8 C px 159 -2.753406 6 C s
Vector 264 Occ=0.000000D+00 E= 3.163042D+00
MO Center= 5.1D-01, -9.2D-01, 6.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.799327 12 N s 343 -6.213804 13 O s
339 5.826405 13 O s 223 4.762026 9 O s
198 4.042363 8 C s 126 3.460376 5 C s
256 -2.860646 10 C s 281 2.766717 11 C s
155 -2.531291 6 C s 101 2.298865 4 C s
Vector 265 Occ=0.000000D+00 E= 3.179936D+00
MO Center= -6.3D-02, 4.5D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.824738 6 C s 314 -3.516898 12 N s
126 -3.028252 5 C s 194 -2.647370 8 C s
283 -2.606064 11 C py 368 -2.276618 14 O s
372 2.150393 14 O s 72 2.120571 3 O s
128 1.821100 5 C py 99 -1.769151 4 C py
Vector 266 Occ=0.000000D+00 E= 3.209448D+00
MO Center= -2.1D-01, 1.7D-01, -3.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.230772 2 N s 72 -7.613765 3 O s
101 -6.860276 4 C s 103 -5.410586 4 C py
314 -5.309291 12 N s 68 5.181952 3 O s
368 -5.132659 14 O s 372 4.892274 14 O s
10 4.830680 1 O s 223 4.593325 9 O s
Vector 267 Occ=0.000000D+00 E= 3.232740D+00
MO Center= -4.4D-01, 9.2D-01, -9.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.094196 1 O s 10 -8.705741 1 O s
43 -6.906450 2 N s 72 -5.411619 3 O s
45 5.275758 2 N py 198 -4.813897 8 C s
46 3.958116 2 N pz 314 -3.389750 12 N s
343 3.246755 13 O s 126 2.837598 5 C s
Vector 268 Occ=0.000000D+00 E= 3.237795D+00
MO Center= 2.0D-01, 1.3D+00, -5.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.413469 3 O s 101 6.548080 4 C s
159 -6.532072 6 C s 68 -6.154707 3 O s
103 5.072780 4 C py 45 -4.934095 2 N py
43 -4.084285 2 N s 194 3.976385 8 C s
155 -3.835761 6 C s 39 -3.449526 2 N s
Vector 269 Occ=0.000000D+00 E= 3.252877D+00
MO Center= -1.6D-01, -8.0D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.200659 14 O s 343 -8.898662 13 O s
368 -7.343089 14 O s 339 5.914677 13 O s
317 5.850752 12 N pz 315 5.051872 12 N px
14 5.001557 1 O s 10 -4.568878 1 O s
159 3.648276 6 C s 198 3.475203 8 C s
Vector 270 Occ=0.000000D+00 E= 3.260827D+00
MO Center= 2.3D-01, -1.5D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.592654 14 O s 72 6.334300 3 O s
343 -6.321032 13 O s 223 -6.135908 9 O s
14 -5.717937 1 O s 368 -5.490519 14 O s
68 -5.295253 3 O s 10 5.051265 1 O s
339 4.953157 13 O s 317 3.932081 12 N pz
Vector 271 Occ=0.000000D+00 E= 3.262504D+00
MO Center= -9.3D-02, -2.5D-01, 2.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.403330 12 N s 43 9.111042 2 N s
72 -8.457642 3 O s 343 -7.645058 13 O s
159 7.409969 6 C s 101 -6.602860 4 C s
339 6.054915 13 O s 68 5.746968 3 O s
368 4.139885 14 O s 256 -3.632067 10 C s
Vector 272 Occ=0.000000D+00 E= 3.292296D+00
MO Center= 6.3D-01, 6.2D-01, 5.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.065497 9 O s 252 -5.740120 10 C s
198 4.895971 8 C s 72 3.762783 3 O s
97 3.214963 4 C s 68 -2.871601 3 O s
101 2.736074 4 C s 43 -2.713062 2 N s
195 -2.647666 8 C px 130 -2.451783 5 C s
Vector 273 Occ=0.000000D+00 E= 3.302770D+00
MO Center= -6.9D-03, 2.9D-03, 1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.268693 13 O s 72 -6.061853 3 O s
314 -5.279953 12 N s 198 -4.971939 8 C s
68 4.354847 3 O s 256 4.194798 10 C s
259 4.073555 10 C pz 372 -4.031049 14 O s
317 -3.893078 12 N pz 315 -3.873246 12 N px
Vector 274 Occ=0.000000D+00 E= 3.336621D+00
MO Center= 3.0D-01, 4.3D-01, 3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.843002 9 O s 252 -4.049310 10 C s
159 -3.391418 6 C s 126 3.319647 5 C s
195 -2.943312 8 C px 10 -2.733446 1 O s
43 -2.371694 2 N s 372 -2.062809 14 O s
368 2.043090 14 O s 155 -1.870518 6 C s
Vector 275 Occ=0.000000D+00 E= 3.345347D+00
MO Center= 3.9D-01, 6.7D-01, 4.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.464943 10 C s 194 -3.847370 8 C s
198 2.311588 8 C s 126 -2.287415 5 C s
372 2.269527 14 O s 314 -2.184338 12 N s
130 -2.135173 5 C s 368 -1.943040 14 O s
248 -1.780451 10 C s 281 1.754098 11 C s
Vector 276 Occ=0.000000D+00 E= 3.364351D+00
MO Center= 3.4D-01, 2.6D-01, 3.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.257791 4 C s 43 -2.873123 2 N s
159 2.563800 6 C s 14 2.367622 1 O s
126 -2.306853 5 C s 314 2.182803 12 N s
176 1.861521 7 H s 93 -1.821525 4 C s
45 1.600663 2 N py 194 -1.527302 8 C s
Vector 277 Occ=0.000000D+00 E= 3.382498D+00
MO Center= 4.6D-01, 8.8D-01, 4.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.040467 6 C s 194 -6.238720 8 C s
97 4.245612 4 C s 281 -4.137082 11 C s
128 4.105795 5 C py 126 -3.574516 5 C s
198 3.384155 8 C s 256 -3.078771 10 C s
99 -2.826114 4 C py 157 -2.836691 6 C py
Vector 278 Occ=0.000000D+00 E= 3.407496D+00
MO Center= 5.4D-01, 6.1D-01, 6.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.956517 5 C s 159 -6.151483 6 C s
256 4.929597 10 C s 343 4.466428 13 O s
339 -3.398905 13 O s 259 3.056026 10 C pz
314 -2.946060 12 N s 257 2.895592 10 C px
97 -2.849489 4 C s 194 2.778333 8 C s
Vector 279 Occ=0.000000D+00 E= 3.452762D+00
MO Center= 9.7D-01, 3.7D-01, 8.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.906485 6 C s 126 5.638285 5 C s
194 4.556115 8 C s 97 -3.551668 4 C s
252 -3.322332 10 C s 281 2.376981 11 C s
156 2.337795 6 C px 128 -2.290153 5 C py
158 2.131278 6 C pz 310 2.103081 12 N s
Vector 280 Occ=0.000000D+00 E= 3.468293D+00
MO Center= 8.2D-01, -5.6D-02, 6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.055102 6 C s 339 -2.740374 13 O s
97 2.720668 4 C s 101 -2.359680 4 C s
157 -1.903054 6 C py 343 1.853255 13 O s
212 -1.715189 8 C dyz 252 -1.632913 10 C s
131 -1.616320 5 C px 368 1.613761 14 O s
Vector 281 Occ=0.000000D+00 E= 3.487852D+00
MO Center= 2.9D-01, 1.4D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.916782 6 C s 97 2.814531 4 C s
252 -2.295524 10 C s 39 -1.974772 2 N s
68 1.971530 3 O s 126 -1.856429 5 C s
122 1.674671 5 C s 194 -1.655063 8 C s
281 1.580659 11 C s 266 -1.447207 10 C dxx
Vector 282 Occ=0.000000D+00 E= 3.517453D+00
MO Center= 5.0D-01, 8.2D-02, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.915267 11 C s 159 3.307156 6 C s
310 -3.290770 12 N s 101 -3.226258 4 C s
194 -3.093007 8 C s 254 -2.749017 10 C py
339 2.586187 13 O s 209 -2.454137 8 C dxy
223 -2.158087 9 O s 190 1.945467 8 C s
Vector 283 Occ=0.000000D+00 E= 3.524818D+00
MO Center= 6.2D-01, 5.2D-01, 5.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -5.117370 10 C s 159 4.838631 6 C s
101 -3.886203 4 C s 97 2.912570 4 C s
39 -2.869652 2 N s 195 -2.091098 8 C px
170 -1.852773 6 C dxy 314 1.814088 12 N s
194 -1.703158 8 C s 283 -1.695926 11 C py
Vector 284 Occ=0.000000D+00 E= 3.545986D+00
MO Center= 6.7D-02, 1.0D+00, 2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.032580 5 C s 252 -3.636997 10 C s
100 -3.435184 4 C pz 281 3.394503 11 C s
98 -2.986286 4 C px 97 -2.671459 4 C s
389 -2.096760 15 H s 129 -1.983303 5 C pz
282 1.937374 11 C px 283 -1.812195 11 C py
Vector 285 Occ=0.000000D+00 E= 3.559329D+00
MO Center= 7.2D-01, 1.3D-01, 5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.196166 11 C s 97 -4.309519 4 C s
194 3.569183 8 C s 252 -3.327293 10 C s
195 -3.240739 8 C px 253 -3.085852 10 C px
256 -2.792564 10 C s 283 2.422360 11 C py
198 2.377467 8 C s 254 -2.386170 10 C py
Vector 286 Occ=0.000000D+00 E= 3.575933D+00
MO Center= 3.4D-01, 3.0D-01, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.551835 4 C s 126 -6.016392 5 C s
281 -4.488022 11 C s 155 4.379467 6 C s
128 3.534526 5 C py 194 -3.389165 8 C s
159 2.956705 6 C s 156 -2.572013 6 C px
256 -2.414735 10 C s 257 -2.418312 10 C px
Vector 287 Occ=0.000000D+00 E= 3.602799D+00
MO Center= 2.1D-01, 1.1D-01, 1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.066781 11 C s 97 -5.155222 4 C s
194 4.724911 8 C s 252 -3.159084 10 C s
99 3.078701 4 C py 283 2.842692 11 C py
155 -2.610480 6 C s 198 -2.313263 8 C s
159 -2.113294 6 C s 257 1.976812 10 C px
Vector 288 Occ=0.000000D+00 E= 3.633901D+00
MO Center= -4.3D-02, 5.5D-01, -3.9D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.064207 8 C s 252 -3.753858 10 C s
155 -2.899264 6 C s 314 2.723270 12 N s
253 -2.157916 10 C px 343 -1.585474 13 O s
159 1.521372 6 C s 256 -1.491519 10 C s
99 1.436393 4 C py 195 -1.433460 8 C px
Vector 289 Occ=0.000000D+00 E= 3.642620D+00
MO Center= 5.0D-01, 7.8D-01, 6.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.936726 6 C s 161 -2.715246 6 C py
198 -2.430508 8 C s 281 2.328286 11 C s
159 2.305273 6 C s 130 2.092110 5 C s
128 2.045099 5 C py 126 -2.003467 5 C s
158 -1.811864 6 C pz 200 -1.803204 8 C py
Vector 290 Occ=0.000000D+00 E= 3.663371D+00
MO Center= 2.0D-01, 2.1D-02, 2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.812955 4 C s 281 -4.689161 11 C s
198 -3.183947 8 C s 99 -2.875633 4 C py
130 2.268035 5 C s 159 -2.240692 6 C s
196 2.234587 8 C py 157 2.017902 6 C py
194 2.013058 8 C s 283 -1.876718 11 C py
Vector 291 Occ=0.000000D+00 E= 3.678382D+00
MO Center= 1.1D-01, 2.6D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.402292 10 C s 194 -5.895798 8 C s
281 -5.706124 11 C s 97 4.582654 4 C s
126 -3.346177 5 C s 155 3.215647 6 C s
254 2.398180 10 C py 172 -2.315490 6 C dyy
122 2.217812 5 C s 389 -2.136799 15 H s
Vector 292 Occ=0.000000D+00 E= 3.695254D+00
MO Center= 2.6D-01, 4.6D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.001972 11 C s 254 -2.725974 10 C py
176 -2.698700 7 H s 253 2.235625 10 C px
314 -2.234759 12 N s 151 2.221705 6 C s
310 -2.188044 12 N s 122 -2.157405 5 C s
389 2.061806 15 H s 169 1.936416 6 C dxx
Vector 293 Occ=0.000000D+00 E= 3.730776D+00
MO Center= 4.2D-01, 3.1D-01, 3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.975158 4 C s 281 -4.646971 11 C s
252 4.181214 10 C s 159 -3.473858 6 C s
283 -3.482771 11 C py 126 -3.344509 5 C s
256 2.864470 10 C s 155 2.822637 6 C s
267 2.657203 10 C dxy 99 -2.576879 4 C py
Vector 294 Occ=0.000000D+00 E= 3.793833D+00
MO Center= -1.2D-01, 4.6D-01, 9.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.961125 15 H s 256 3.903138 10 C s
159 -3.515106 6 C s 143 -3.330054 5 C dyy
161 3.188611 6 C py 200 3.160490 8 C py
257 3.167604 10 C px 283 -2.540309 11 C py
115 -2.480057 4 C dyz 194 -2.262512 8 C s
Vector 295 Occ=0.000000D+00 E= 3.807998D+00
MO Center= 4.6D-01, 3.6D-02, 4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.620726 4 C s 194 -4.372928 8 C s
283 -3.999324 11 C py 99 -3.338172 4 C py
155 3.231046 6 C s 267 2.823940 10 C dxy
156 -2.460724 6 C px 253 2.396088 10 C px
211 2.289524 8 C dyy 281 -2.230064 11 C s
Vector 296 Occ=0.000000D+00 E= 3.819824D+00
MO Center= -8.2D-02, 5.3D-01, 1.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.502776 11 C s 155 3.075458 6 C s
176 3.027280 7 H s 198 2.915974 8 C s
151 -2.879524 6 C s 252 -2.734319 10 C s
126 -2.597920 5 C s 99 2.286874 4 C py
130 -2.236055 5 C s 97 -2.219270 4 C s
Vector 297 Occ=0.000000D+00 E= 3.860084D+00
MO Center= 2.3D-01, 6.7D-01, 2.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.259774 6 C s 114 -2.606647 4 C dyy
283 2.613045 11 C py 159 -2.510300 6 C s
101 2.385432 4 C s 209 2.102159 8 C dxy
95 2.066774 4 C py 298 2.072402 11 C dyy
277 2.061256 11 C s 72 1.936303 3 O s
Vector 298 Occ=0.000000D+00 E= 3.913839D+00
MO Center= -7.6D-02, 5.5D-01, -5.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.424773 10 C s 281 -8.108343 11 C s
97 6.768852 4 C s 194 -6.504689 8 C s
126 -5.790913 5 C s 155 5.778986 6 C s
159 4.109010 6 C s 254 3.410737 10 C py
101 -3.156547 4 C s 128 2.747101 5 C py
Vector 299 Occ=0.000000D+00 E= 3.923516D+00
MO Center= 2.9D-01, -3.9D-01, 5.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.631943 10 C s 281 -4.624293 11 C s
126 -4.273329 5 C s 194 -3.792355 8 C s
97 3.707248 4 C s 254 2.545004 10 C py
314 2.219575 12 N s 198 2.028922 8 C s
389 -1.939128 15 H s 130 -1.911891 5 C s
Vector 300 Occ=0.000000D+00 E= 3.952862D+00
MO Center= 1.0D+00, 1.6D+00, 1.2D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.255279 8 C s 130 -2.671924 5 C s
101 2.224132 4 C s 126 2.110937 5 C s
159 -1.784835 6 C s 100 -1.610650 4 C pz
43 -1.541796 2 N s 257 -1.156435 10 C px
283 -1.154627 11 C py 98 -1.126101 4 C px
Vector 301 Occ=0.000000D+00 E= 3.965939D+00
MO Center= 7.4D-01, 5.0D-01, 7.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 -4.748499 6 C dxy 176 4.749566 7 H s
155 4.705813 6 C s 281 -4.029863 11 C s
171 -3.642308 6 C dxz 254 2.624624 10 C py
126 -2.539444 5 C s 161 -2.390051 6 C py
209 -2.389578 8 C dxy 173 -2.251969 6 C dyz
Vector 302 Occ=0.000000D+00 E= 3.982828D+00
MO Center= 2.3D-01, 7.2D-01, 3.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.874791 5 C s 97 -6.918084 4 C s
155 -6.027442 6 C s 281 5.775101 11 C s
122 -5.144139 5 C s 143 -4.711048 5 C dyy
389 4.599230 15 H s 151 3.561607 6 C s
176 -3.530703 7 H s 252 -3.202745 10 C s
Vector 303 Occ=0.000000D+00 E= 4.005484D+00
MO Center= 9.0D-01, 1.8D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.556093 6 C s 155 3.367544 6 C s
126 -2.811797 5 C s 194 -2.670575 8 C s
281 -2.148176 11 C s 101 -2.074520 4 C s
252 1.919311 10 C s 97 1.719295 4 C s
170 1.727769 6 C dxy 209 1.679784 8 C dxy
Vector 304 Occ=0.000000D+00 E= 4.077364D+00
MO Center= 4.7D-01, 1.7D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.122125 4 C s 298 -4.007893 11 C dyy
97 -3.818728 4 C s 277 -3.472791 11 C s
151 3.111488 6 C s 281 3.094614 11 C s
114 2.817429 4 C dyy 172 2.635331 6 C dyy
198 2.608161 8 C s 176 -2.545804 7 H s
Vector 305 Occ=0.000000D+00 E= 4.128686D+00
MO Center= 8.5D-01, 4.4D-01, 7.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.952689 15 H s 252 -2.630366 10 C s
143 -2.581178 5 C dyy 209 2.451631 8 C dxy
171 2.365714 6 C dxz 159 2.252429 6 C s
170 2.231246 6 C dxy 176 -2.203489 7 H s
97 1.960737 4 C s 223 -1.864538 9 O s
Vector 306 Occ=0.000000D+00 E= 4.154027D+00
MO Center= 6.6D-01, 1.1D+00, 7.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.519098 4 C s 126 -3.468837 5 C s
256 3.231799 10 C s 252 -2.789734 10 C s
194 2.424057 8 C s 200 2.318832 8 C py
257 2.305633 10 C px 161 2.247413 6 C py
281 -1.985652 11 C s 93 -1.873555 4 C s
Vector 307 Occ=0.000000D+00 E= 4.216862D+00
MO Center= 9.8D-01, 1.6D+00, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.733681 6 C s 159 -5.826430 6 C s
127 -4.583860 5 C px 126 -4.525080 5 C s
157 4.526855 6 C py 198 -4.034449 8 C s
156 -3.693236 6 C px 99 -3.586804 4 C py
101 3.592458 4 C s 129 -3.287146 5 C pz
Vector 308 Occ=0.000000D+00 E= 4.253196D+00
MO Center= 1.0D+00, 5.8D-01, 9.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.278117 7 H s 159 3.860584 6 C s
171 -3.336039 6 C dxz 252 2.891605 10 C s
101 -2.863157 4 C s 155 -2.707360 6 C s
389 -2.687894 15 H s 194 2.440874 8 C s
281 -2.398563 11 C s 143 2.325204 5 C dyy
Vector 309 Occ=0.000000D+00 E= 4.308771D+00
MO Center= 1.3D-01, 5.6D-01, 2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 4.058607 11 C dyy 115 -3.391158 4 C dyz
209 3.015059 8 C dxy 170 2.860632 6 C dxy
281 2.870836 11 C s 151 -2.689876 6 C s
172 -2.637771 6 C dyy 277 2.611966 11 C s
198 2.597066 8 C s 266 -2.576202 10 C dxx
Vector 310 Occ=0.000000D+00 E= 4.400513D+00
MO Center= -5.5D-01, -9.9D-01, -7.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.219231 11 C py 99 2.787734 4 C py
198 -2.525992 8 C s 97 -2.095218 4 C s
253 -1.815092 10 C px 281 1.647454 11 C s
101 -1.578877 4 C s 130 1.553070 5 C s
343 1.556037 13 O s 317 -1.484310 12 N pz
Vector 311 Occ=0.000000D+00 E= 4.436951D+00
MO Center= -7.8D-01, 7.0D-01, -8.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.741819 6 C s 101 -6.668056 4 C s
103 -3.405353 4 C py 131 -3.162072 5 C px
72 -2.707237 3 O s 104 -2.625060 4 C pz
45 2.492779 2 N py 133 -2.191877 5 C pz
130 -2.046101 5 C s 160 -1.983047 6 C px
Vector 312 Occ=0.000000D+00 E= 4.523705D+00
MO Center= -2.7D-02, 5.0D-01, 9.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.637487 11 C s 126 3.426203 5 C s
97 2.459565 4 C s 277 1.583599 11 C s
93 -1.264525 4 C s 223 1.219362 9 O s
132 1.156779 5 C py 249 1.150840 10 C px
176 -1.104763 7 H s 122 -1.027599 5 C s
Vector 313 Occ=0.000000D+00 E= 4.609204D+00
MO Center= -2.0D-01, -9.4D-01, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.895519 4 C s 198 2.695106 8 C s
389 -2.599082 15 H s 143 2.218599 5 C dyy
159 -1.991834 6 C s 97 1.954726 4 C s
176 1.956480 7 H s 103 1.813958 4 C py
252 -1.763901 10 C s 133 1.619591 5 C pz
Vector 314 Occ=0.000000D+00 E= 4.691334D+00
MO Center= -6.4D-01, 1.5D+00, -8.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.275322 2 N s 126 -2.011764 5 C s
252 1.867999 10 C s 101 1.825029 4 C s
122 1.661532 5 C s 114 -1.626698 4 C dyy
248 -1.616435 10 C s 93 -1.546691 4 C s
159 -1.414911 6 C s 298 1.381092 11 C dyy
Vector 315 Occ=0.000000D+00 E= 4.749340D+00
MO Center= 1.2D-01, -2.7D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.599251 15 H s 176 -3.138703 7 H s
143 -2.912282 5 C dyy 97 -2.560247 4 C s
171 2.309124 6 C dxz 310 -2.080394 12 N s
93 2.003396 4 C s 159 -1.721627 6 C s
144 -1.687418 5 C dyz 101 1.658706 4 C s
Vector 316 Occ=0.000000D+00 E= 4.804781D+00
MO Center= -4.7D-01, 1.3D+00, -5.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.184636 6 C s 126 2.134848 5 C s
256 -1.577429 10 C s 298 -1.217396 11 C dyy
257 -1.095297 10 C px 283 -1.077158 11 C py
48 1.037201 2 N dxy 99 -1.000084 4 C py
54 -0.989902 2 N dxy 132 0.975731 5 C py
Vector 317 Occ=0.000000D+00 E= 4.828795D+00
MO Center= 8.5D-01, 5.3D-01, 9.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.242318 6 C s 194 1.641961 8 C s
389 1.441157 15 H s 177 -1.326689 7 H s
160 1.276423 6 C px 130 1.243903 5 C s
176 -1.208073 7 H s 126 1.187418 5 C s
200 -1.163278 8 C py 201 -1.158038 8 C pz
Vector 318 Occ=0.000000D+00 E= 4.853560D+00
MO Center= -2.4D-01, -6.1D-01, 4.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.668999 10 C s 256 2.380433 10 C s
281 -2.187559 11 C s 200 1.704958 8 C py
257 1.624692 10 C px 159 -1.569059 6 C s
310 -1.398988 12 N s 283 1.361181 11 C py
161 1.226108 6 C py 259 1.112868 10 C pz
Vector 319 Occ=0.000000D+00 E= 4.863880D+00
MO Center= -7.5D-01, 1.2D+00, -9.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.829420 10 C s 281 -2.362938 11 C s
126 -2.057775 5 C s 155 1.537250 6 C s
310 -1.477649 12 N s 97 1.228138 4 C s
39 1.202488 2 N s 389 -1.128960 15 H s
128 1.057550 5 C py 122 1.027285 5 C s
Vector 320 Occ=0.000000D+00 E= 4.898203D+00
MO Center= -4.2D-01, -1.6D+00, 1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.048915 11 C s 97 -3.265133 4 C s
252 -2.989119 10 C s 155 -2.533030 6 C s
126 1.725117 5 C s 254 -1.546687 10 C py
223 1.416664 9 O s 198 1.275734 8 C s
196 1.219778 8 C py 253 1.203596 10 C px
Vector 321 Occ=0.000000D+00 E= 4.995170D+00
MO Center= -4.8D-01, 5.6D-01, -4.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.298423 3 O s 310 2.213047 12 N s
45 -1.700228 2 N py 14 -1.622764 1 O s
281 -1.371019 11 C s 95 1.341365 4 C py
298 1.348053 11 C dyy 97 1.123091 4 C s
277 1.115674 11 C s 268 -1.084610 10 C dxz
Vector 322 Occ=0.000000D+00 E= 5.001135D+00
MO Center= -1.8D-01, -1.7D+00, 4.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.011436 13 O s 372 -2.149237 14 O s
317 -1.970462 12 N pz 315 -1.889586 12 N px
310 -1.488551 12 N s 314 -1.445273 12 N s
256 1.418879 10 C s 259 1.355405 10 C pz
97 1.219424 4 C s 328 -1.180399 12 N dyz
Vector 323 Occ=0.000000D+00 E= 5.022169D+00
MO Center= -5.5D-01, 1.4D+00, -9.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.378016 8 C s 343 -1.540174 13 O s
14 -1.528175 1 O s 130 -1.521778 5 C s
97 -1.377280 4 C s 317 1.148244 12 N pz
159 1.079813 6 C s 372 1.084668 14 O s
161 0.984232 6 C py 257 -0.968174 10 C px
Vector 324 Occ=0.000000D+00 E= 5.043112D+00
MO Center= -1.1D+00, 2.1D+00, -1.7D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 1.652260 10 C s 161 -1.154295 6 C py
155 1.105271 6 C s 257 -1.107229 10 C px
281 -1.054852 11 C s 131 1.019988 5 C px
101 1.004910 4 C s 7 -0.993018 1 O px
126 -0.982381 5 C s 104 0.962403 4 C pz
Vector 325 Occ=0.000000D+00 E= 5.045208D+00
MO Center= -4.4D-01, -8.9D-01, -7.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -5.030429 10 C s 198 4.852690 8 C s
257 -3.943453 10 C px 259 -3.511198 10 C pz
372 2.850963 14 O s 159 2.830382 6 C s
315 2.786998 12 N px 72 2.697866 3 O s
45 -2.569822 2 N py 14 -2.459714 1 O s
Vector 326 Occ=0.000000D+00 E= 5.056394D+00
MO Center= -6.2D-01, -5.3D-01, -3.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.426647 6 C s 198 -2.137873 8 C s
200 -2.010241 8 C py 281 -1.704068 11 C s
314 1.696894 12 N s 130 1.442780 5 C s
14 1.275033 1 O s 258 1.245270 10 C py
160 1.190691 6 C px 43 -1.166603 2 N s
Vector 327 Occ=0.000000D+00 E= 5.058166D+00
MO Center= -6.8D-01, -2.0D+00, -3.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.535166 6 C s 256 -2.257565 10 C s
257 -2.020658 10 C px 97 1.636781 4 C s
14 1.513019 1 O s 281 -1.411232 11 C s
283 -1.390729 11 C py 287 1.388701 11 C py
200 -1.358737 8 C py 45 1.321541 2 N py
Vector 328 Occ=0.000000D+00 E= 5.073920D+00
MO Center= -1.6D-01, -6.6D-01, 1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.216341 8 C s 314 -2.231189 12 N s
130 -2.163771 5 C s 43 -2.010849 2 N s
281 -1.898666 11 C s 159 -1.727029 6 C s
101 1.653734 4 C s 97 1.627569 4 C s
194 -1.375317 8 C s 343 1.297700 13 O s
Vector 329 Occ=0.000000D+00 E= 5.088641D+00
MO Center= -4.4D-01, 1.1D+00, -7.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.360735 8 C s 130 -3.298976 5 C s
101 3.256570 4 C s 256 -3.170862 10 C s
257 -2.313032 10 C px 259 -2.117773 10 C pz
43 2.027566 2 N s 57 1.937273 2 N dyz
115 -1.813974 4 C dyz 102 1.720216 4 C px
Vector 330 Occ=0.000000D+00 E= 5.116264D+00
MO Center= 1.3D+00, -8.6D-01, 7.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.623243 6 C s 201 -1.928816 8 C pz
257 -1.742038 10 C px 256 -1.530746 10 C s
200 -1.514789 8 C py 314 -1.443304 12 N s
161 -1.422246 6 C py 198 -1.171402 8 C s
222 1.167134 9 O pz 122 -1.160010 5 C s
Vector 331 Occ=0.000000D+00 E= 5.150720D+00
MO Center= 8.4D-01, 1.3D+00, 9.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.516163 5 C dyy 151 -2.119337 6 C s
169 -1.956758 6 C dxx 171 -1.901249 6 C dxz
122 1.785621 5 C s 314 -1.751023 12 N s
256 1.653145 10 C s 152 1.602838 6 C px
259 1.544216 10 C pz 123 1.460175 5 C px
Vector 332 Occ=0.000000D+00 E= 5.197759D+00
MO Center= -2.8D-01, -1.4D+00, 1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.226566 12 N s 314 -5.776470 12 N s
281 -3.873987 11 C s 155 3.467124 6 C s
126 -3.231868 5 C s 39 3.032197 2 N s
43 -2.764930 2 N s 194 -2.768426 8 C s
343 2.443796 13 O s 248 -2.293026 10 C s
Vector 333 Occ=0.000000D+00 E= 5.237395D+00
MO Center= -4.9D-01, 1.3D+00, -7.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.396895 2 N s 281 -3.406656 11 C s
43 -3.388211 2 N s 93 -3.275273 4 C s
126 -3.208743 5 C s 114 -2.707012 4 C dyy
252 2.487831 10 C s 159 2.315163 6 C s
100 2.299790 4 C pz 279 2.176518 11 C py
Vector 334 Occ=0.000000D+00 E= 5.356926D+00
MO Center= 5.1D-01, -1.6D+00, 5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 3.620733 10 C s 200 3.129808 8 C py
159 -2.817193 6 C s 161 2.764494 6 C py
257 2.763632 10 C px 155 2.505809 6 C s
201 1.866759 8 C pz 196 -1.728898 8 C py
126 -1.717521 5 C s 157 -1.687625 6 C py
Vector 335 Occ=0.000000D+00 E= 5.430161D+00
MO Center= -2.5D-01, -1.7D+00, 3.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 2.379576 12 N dxz 198 1.829999 8 C s
312 -1.585275 12 N py 155 -1.519410 6 C s
57 -1.384990 2 N dyz 327 -1.348895 12 N dyy
101 1.293926 4 C s 268 -1.227141 10 C dxz
254 -1.132465 10 C py 194 1.106330 8 C s
Vector 336 Occ=0.000000D+00 E= 5.464888D+00
MO Center= -9.2D-02, 2.2D-01, -3.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.497377 2 N dyz 155 -2.229169 6 C s
126 2.141576 5 C s 267 2.014051 10 C dxy
196 1.989141 8 C py 277 1.634058 11 C s
328 1.625705 12 N dyz 100 -1.536355 4 C pz
270 1.508437 10 C dyz 253 1.460522 10 C px
Vector 337 Occ=0.000000D+00 E= 5.471372D+00
MO Center= -2.1D-01, 2.3D-01, -3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.734916 11 C py 57 2.248333 2 N dyz
97 -2.220398 4 C s 253 -2.229228 10 C px
281 1.859983 11 C s 99 1.846975 4 C py
114 -1.802854 4 C dyy 161 1.780907 6 C py
267 -1.732459 10 C dxy 279 1.618447 11 C py
Vector 338 Occ=0.000000D+00 E= 5.477656D+00
MO Center= -8.7D-01, 1.3D+00, -1.3D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.656261 4 C dyz 56 -1.898330 2 N dyy
281 -1.807065 11 C s 58 1.797319 2 N dzz
113 1.324851 4 C dxz 99 -1.304290 4 C py
42 1.253030 2 N pz 122 -1.170383 5 C s
8 -1.163618 1 O py 55 1.167818 2 N dxz
Vector 339 Occ=0.000000D+00 E= 6.340025D+00
MO Center= -5.9D-01, -1.8D+00, 1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 2.305397 10 C s 310 2.263315 12 N s
198 -2.061366 8 C s 314 -1.882258 12 N s
306 -1.841676 12 N s 326 -1.493704 12 N dxz
329 -1.409118 12 N dzz 324 -1.367346 12 N dxx
257 1.325133 10 C px 259 1.190553 10 C pz
Vector 340 Occ=0.000000D+00 E= 6.348325D+00
MO Center= 9.1D-01, -1.9D-01, 2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 2.309513 8 C s 176 2.124092 7 H s
209 -2.060961 8 C dxy 171 -1.858195 6 C dxz
208 1.789827 8 C dxx 39 -1.599708 2 N s
191 1.556779 8 C px 220 1.536108 9 O px
169 -1.442702 6 C dxx 122 1.414420 5 C s
Vector 341 Occ=0.000000D+00 E= 6.381477D+00
MO Center= 3.2D-01, 7.8D-01, -3.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.339475 8 C dxy 171 1.595348 6 C dxz
191 -1.595673 8 C px 176 -1.548437 7 H s
115 -1.491069 4 C dyz 66 1.419741 3 O py
56 1.404628 2 N dyy 298 1.388369 11 C dyy
314 1.356937 12 N s 39 -1.320803 2 N s
Vector 342 Occ=0.000000D+00 E= 6.437929D+00
MO Center= -1.1D+00, 2.2D+00, -1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.961632 2 N py 14 1.624040 1 O s
99 -1.630664 4 C py 41 1.515782 2 N py
38 1.493078 2 N pz 9 1.348841 1 O pz
72 -1.355157 3 O s 68 -1.297417 3 O s
10 1.290074 1 O s 66 1.277823 3 O py
Vector 343 Occ=0.000000D+00 E= 6.440146D+00
MO Center= -3.9D-01, -2.7D+00, 6.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 2.044133 12 N pz 343 -1.767698 13 O s
307 1.664307 12 N px 313 1.489494 12 N pz
328 -1.475872 12 N dyz 372 1.440810 14 O s
338 1.393815 13 O pz 368 1.313509 14 O s
325 -1.283754 12 N dxy 339 -1.239729 13 O s
Vector 344 Occ=0.000000D+00 E= 6.727315D+00
MO Center= -1.1D+00, 2.3D+00, -1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.422370 11 C s 19 -1.263850 1 O dxy
78 -0.830932 3 O dxz 159 0.775524 6 C s
126 -0.731747 5 C s 99 0.656525 4 C py
252 -0.658140 10 C s 25 0.613490 1 O dxy
101 -0.554966 4 C s 22 0.550003 1 O dyz
Vector 345 Occ=0.000000D+00 E= 6.740856D+00
MO Center= -3.7D-01, -2.8D+00, 7.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.155838 4 C s 155 1.103049 6 C s
283 -1.073885 11 C py 194 -1.043390 8 C s
256 0.825175 10 C s 351 -0.786964 13 O dyz
198 -0.703355 8 C s 347 0.700163 13 O dxx
252 -0.685101 10 C s 377 -0.687467 14 O dxy
Vector 346 Occ=0.000000D+00 E= 6.755465D+00
MO Center= -9.9D-01, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.964321 3 O dxz 19 0.910808 1 O dxy
39 -0.750012 2 N s 198 0.679714 8 C s
281 0.630632 11 C s 20 -0.620329 1 O dxz
130 -0.617332 5 C s 99 0.599198 4 C py
81 0.505735 3 O dzz 77 0.499411 3 O dxy
Vector 347 Occ=0.000000D+00 E= 6.778999D+00
MO Center= -4.3D-01, -2.6D+00, 4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.929478 4 C s 281 -1.477982 11 C s
283 -1.315723 11 C py 103 1.065083 4 C py
101 0.993857 4 C s 99 -0.878633 4 C py
253 0.820333 10 C px 377 -0.791073 14 O dxy
198 0.665653 8 C s 200 -0.635386 8 C py
Vector 348 Occ=0.000000D+00 E= 6.799437D+00
MO Center= 2.0D+00, -1.3D+00, 9.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.071037 9 O dyz 232 -0.862098 9 O dxy
343 -0.731485 13 O s 236 0.684703 9 O dzz
283 0.651711 11 C py 281 0.646969 11 C s
252 -0.618671 10 C s 99 0.591697 4 C py
241 -0.586961 9 O dyz 97 -0.563366 4 C s
Vector 349 Occ=0.000000D+00 E= 6.819851D+00
MO Center= -9.1D-01, 1.9D+00, -1.4D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.670342 2 N s 101 -1.177381 4 C s
159 1.115023 6 C s 78 -0.959488 3 O dxz
281 -0.935331 11 C s 99 -0.921737 4 C py
103 -0.779945 4 C py 314 -0.776039 12 N s
72 -0.701611 3 O s 132 0.660509 5 C py
Vector 350 Occ=0.000000D+00 E= 6.829136D+00
MO Center= -6.3D-01, -1.7D+00, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.026745 12 N s 194 -1.243318 8 C s
159 1.208604 6 C s 256 -1.175806 10 C s
380 1.018550 14 O dyz 281 -0.876778 11 C s
101 -0.848985 4 C s 348 -0.851203 13 O dxy
254 0.827422 10 C py 343 -0.792801 13 O s
Vector 351 Occ=0.000000D+00 E= 6.836522D+00
MO Center= -7.5D-01, -1.4D+00, -1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.234412 12 N pz 343 -1.013221 13 O s
368 0.988937 14 O s 99 -0.963813 4 C py
311 0.951228 12 N px 339 -0.925439 13 O s
380 -0.929793 14 O dyz 41 0.913447 2 N py
126 0.886310 5 C s 281 -0.859838 11 C s
Vector 352 Occ=0.000000D+00 E= 6.839909D+00
MO Center= -7.3D-01, 3.5D-01, -8.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.357973 2 N py 256 1.161000 10 C s
68 -1.140045 3 O s 252 1.028392 10 C s
10 0.991073 1 O s 314 -0.881058 12 N s
348 0.879704 13 O dxy 259 0.811387 10 C pz
42 0.781127 2 N pz 368 -0.769830 14 O s
Vector 353 Occ=0.000000D+00 E= 6.861741D+00
MO Center= 2.2D+00, -1.2D+00, 1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.508613 8 C dxy 314 -1.319924 12 N s
212 1.077479 8 C dyz 235 1.074461 9 O dyz
233 1.063616 9 O dxz 170 1.007944 6 C dxy
266 -1.010768 10 C dxx 298 0.972681 11 C dyy
248 -0.950574 10 C s 126 0.915829 5 C s
Vector 354 Occ=0.000000D+00 E= 6.933490D+00
MO Center= -1.0D+00, 2.5D+00, -1.7D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.474426 11 C s 77 1.315795 3 O dxy
99 1.064521 4 C py 126 -1.029868 5 C s
83 -0.951227 3 O dxy 283 0.852421 11 C py
20 0.787444 1 O dxz 54 -0.625048 2 N dxy
80 -0.610614 3 O dyz 26 -0.594254 1 O dxz
Vector 355 Occ=0.000000D+00 E= 6.947975D+00
MO Center= -3.5D-01, -2.8D+00, 7.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.374025 11 C py 97 1.331966 4 C s
253 0.865554 10 C px 194 -0.832490 8 C s
348 0.830342 13 O dxy 252 -0.784541 10 C s
352 0.709970 13 O dzz 99 -0.660443 4 C py
380 0.648146 14 O dyz 155 0.632043 6 C s
Vector 356 Occ=0.000000D+00 E= 6.969047D+00
MO Center= -1.0D+00, 1.6D+00, -1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.665797 4 C s 126 -1.476674 5 C s
281 -1.438062 11 C s 77 1.012001 3 O dxy
252 0.825185 10 C s 155 0.729508 6 C s
83 -0.695743 3 O dxy 159 0.671295 6 C s
19 -0.660087 1 O dxy 20 -0.638286 1 O dxz
Vector 357 Occ=0.000000D+00 E= 6.988121D+00
MO Center= -7.2D-01, -2.1D+00, 1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.191783 11 C s 252 -2.704141 10 C s
155 -1.591600 6 C s 254 -1.492451 10 C py
126 1.475972 5 C s 97 -1.250968 4 C s
253 1.175536 10 C px 196 1.126717 8 C py
282 0.843295 11 C px 283 -0.815193 11 C py
Vector 358 Occ=0.000000D+00 E= 7.032277D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -1.091796 9 O dyz 233 1.053405 9 O dxz
241 0.809683 9 O dyz 239 -0.772646 9 O dxz
231 -0.740335 9 O dxx 254 -0.708193 10 C py
253 -0.696081 10 C px 281 0.666036 11 C s
159 0.659647 6 C s 212 0.564731 8 C dyz
Vector 359 Occ=0.000000D+00 E= 7.040398D+00
MO Center= -1.0D+00, 2.4D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.231554 3 O dyz 155 -1.052368 6 C s
41 -1.019358 2 N py 22 -0.854112 1 O dyz
86 -0.857676 3 O dyz 10 -0.794676 1 O s
99 0.783818 4 C py 68 0.767697 3 O s
42 -0.726860 2 N pz 97 -0.651670 4 C s
Vector 360 Occ=0.000000D+00 E= 7.046719D+00
MO Center= -4.8D-01, -2.8D+00, 5.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.323511 11 C s 97 -1.084357 4 C s
349 -0.950159 13 O dxz 252 -0.938737 10 C s
313 0.875498 12 N pz 378 0.784829 14 O dxz
339 -0.744499 13 O s 368 0.728449 14 O s
377 -0.693856 14 O dxy 194 0.688639 8 C s
Vector 361 Occ=0.000000D+00 E= 7.178039D+00
MO Center= -5.7D-01, -2.3D+00, 3.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.604354 12 N s 281 1.579681 11 C s
314 -1.499805 12 N s 312 -1.397068 12 N py
256 1.244962 10 C s 97 -1.079248 4 C s
254 -1.076015 10 C py 99 0.998243 4 C py
377 -1.002005 14 O dxy 383 0.972912 14 O dxy
Vector 362 Occ=0.000000D+00 E= 7.181949D+00
MO Center= -1.0D+00, 1.9D+00, -1.5D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.354207 2 N s 97 -2.244383 4 C s
283 1.783893 11 C py 43 1.653586 2 N s
100 1.529544 4 C pz 252 1.515030 10 C s
42 1.327912 2 N pz 41 -1.204809 2 N py
80 -1.082011 3 O dyz 57 1.019719 2 N dyz
Vector 363 Occ=0.000000D+00 E= 7.275705D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.381125 6 C s 155 -2.024709 6 C s
211 -1.744699 8 C dyy 223 1.593536 9 O s
209 1.348348 8 C dxy 151 1.274004 6 C s
256 -1.271815 10 C s 200 -1.192298 8 C py
101 -1.151116 4 C s 210 1.156682 8 C dxz
Vector 364 Occ=0.000000D+00 E= 7.285747D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.975055 9 O s 252 -4.085164 10 C s
155 -3.002863 6 C s 195 -2.974103 8 C px
208 -2.649805 8 C dxx 194 2.371817 8 C s
126 2.207661 5 C s 224 -2.218433 9 O px
196 2.096130 8 C py 225 1.977222 9 O py
Vector 365 Occ=0.000000D+00 E= 7.382531D+00
MO Center= -9.3D-01, 2.2D+00, -1.5D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.514204 3 O s 10 2.832623 1 O s
43 2.456531 2 N s 198 2.329459 8 C s
256 -2.178917 10 C s 70 -1.726385 3 O py
39 -1.616444 2 N s 281 -1.559386 11 C s
101 1.458227 4 C s 35 -1.393443 2 N s
Vector 366 Occ=0.000000D+00 E= 7.385302D+00
MO Center= -5.3D-01, -2.5D+00, 4.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.208608 14 O s 339 3.032537 13 O s
314 2.789937 12 N s 155 2.259718 6 C s
126 -1.954658 5 C s 312 1.872904 12 N py
194 -1.544812 8 C s 198 -1.544925 8 C s
310 -1.426378 12 N s 223 -1.360352 9 O s
Vector 367 Occ=0.000000D+00 E= 7.430522D+00
MO Center= -5.7D-01, -2.1D+00, 3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.933156 13 O s 368 -3.889371 14 O s
313 -2.674026 12 N pz 311 -2.408241 12 N px
68 1.650536 3 O s 252 1.248048 10 C s
10 -1.217159 1 O s 342 -1.188515 13 O pz
41 -1.173986 2 N py 369 -1.154592 14 O px
Vector 368 Occ=0.000000D+00 E= 7.450816D+00
MO Center= -1.0D+00, 1.6D+00, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.082198 1 O s 68 -4.082612 3 O s
41 3.456101 2 N py 99 -3.448663 4 C py
281 -3.020958 11 C s 42 2.581525 2 N pz
97 2.530330 4 C s 283 -2.417449 11 C py
13 1.765956 1 O pz 155 1.709244 6 C s
Vector 369 Occ=0.000000D+00 E= 8.567198D+00
MO Center= -3.9D-01, 1.3D-01, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.398271 11 C s 281 3.454914 11 C s
93 3.341990 4 C s 97 3.357158 4 C s
248 2.849880 10 C s 43 -2.436504 2 N s
252 2.414835 10 C s 289 -2.304807 11 C dxx
294 -2.307505 11 C dzz 292 -2.230677 11 C dyy
Vector 370 Occ=0.000000D+00 E= 8.647694D+00
MO Center= 7.5D-01, 1.2D+00, 9.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.842707 5 C s 151 4.438940 6 C s
155 4.065121 6 C s 126 3.503723 5 C s
159 -2.462374 6 C s 101 2.440316 4 C s
137 -2.148271 5 C dyy 139 -2.142223 5 C dzz
168 -2.147033 6 C dzz 134 -2.131037 5 C dxx
Vector 371 Occ=0.000000D+00 E= 8.798679D+00
MO Center= -3.8D-02, 1.5D-01, 2.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.713216 4 C s 252 -5.708963 10 C s
248 -4.266739 10 C s 93 4.116621 4 C s
314 3.152634 12 N s 43 -2.410531 2 N s
260 2.185070 10 C dxx 265 2.186613 10 C dzz
263 2.174840 10 C dyy 105 -2.140035 4 C dxx
Vector 372 Occ=0.000000D+00 E= 8.850347D+00
MO Center= 1.4D+00, -3.2D-01, 8.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.602034 8 C s 190 5.726578 8 C s
198 -3.188492 8 C s 202 -2.950811 8 C dxx
205 -2.930362 8 C dyy 207 -2.919492 8 C dzz
159 -2.675440 6 C s 208 -2.645301 8 C dxx
211 -2.534554 8 C dyy 213 -2.536708 8 C dzz
Vector 373 Occ=0.000000D+00 E= 8.948742D+00
MO Center= 7.8D-01, 8.8D-01, 8.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.165126 6 C s 126 -6.416040 5 C s
159 -4.837547 6 C s 194 -3.615783 8 C s
151 3.542826 6 C s 122 -3.288790 5 C s
256 2.447935 10 C s 281 2.366634 11 C s
101 2.291659 4 C s 169 -2.179981 6 C dxx
Vector 374 Occ=0.000000D+00 E= 9.015635D+00
MO Center= -2.1D-01, 2.4D-01, -7.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.362448 11 C s 97 -8.307602 4 C s
252 -6.924381 10 C s 126 4.390542 5 C s
277 3.463367 11 C s 155 -3.366575 6 C s
43 2.933564 2 N s 93 -2.834772 4 C s
248 -2.772093 10 C s 194 2.753508 8 C s
Vector 375 Occ=0.000000D+00 E= 1.270630D+01
MO Center= -7.5D-01, 8.9D-01, -8.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.066709 2 N s 35 5.851954 2 N s
306 -3.612644 12 N s 310 -3.620073 12 N s
47 -2.767543 2 N dxx 50 -2.746999 2 N dyy
52 -2.757866 2 N dzz 198 2.336432 8 C s
53 -2.253820 2 N dxx 56 -2.251754 2 N dyy
Vector 376 Occ=0.000000D+00 E= 1.271733D+01
MO Center= -5.0D-01, -1.1D+00, -3.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.222748 12 N s 306 5.800902 12 N s
39 4.118322 2 N s 35 3.518711 2 N s
318 -2.753942 12 N dxx 321 -2.764860 12 N dyy
323 -2.755008 12 N dzz 256 2.499840 10 C s
324 -2.291650 12 N dxx 327 -2.288262 12 N dyy
Vector 377 Occ=0.000000D+00 E= 1.779188D+01
MO Center= 1.6D-01, -1.1D+00, 8.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.698435 12 N s 223 -4.404614 9 O s
219 -4.174819 9 O s 364 3.952492 14 O s
43 -3.780207 2 N s 368 3.527279 14 O s
335 3.247666 13 O s 339 3.258721 13 O s
6 -2.841100 1 O s 343 -2.756847 13 O s
Vector 378 Occ=0.000000D+00 E= 1.781240D+01
MO Center= 5.7D-01, -1.8D+00, 6.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.086450 12 N s 223 5.084235 9 O s
219 4.744029 9 O s 364 3.932626 14 O s
335 3.805126 13 O s 368 3.767957 14 O s
339 3.486931 13 O s 43 3.294892 2 N s
372 -3.198722 14 O s 343 -3.022157 13 O s
Vector 379 Occ=0.000000D+00 E= 1.783734D+01
MO Center= -9.6D-02, 1.2D+00, -9.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.114501 2 N s 101 -5.185879 4 C s
6 4.788094 1 O s 10 4.634425 1 O s
159 4.428068 6 C s 223 -4.405234 9 O s
219 -4.046733 9 O s 64 4.022793 3 O s
68 3.875207 3 O s 72 -3.821162 3 O s
Vector 380 Occ=0.000000D+00 E= 1.801336D+01
MO Center= -8.2D-01, 6.7D-01, -8.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.300569 3 O s 14 -5.182830 1 O s
68 -5.158116 3 O s 64 -4.526886 3 O s
10 4.431717 1 O s 343 4.351995 13 O s
6 3.895913 1 O s 372 -3.912044 14 O s
159 -3.877608 6 C s 45 -3.689087 2 N py
Vector 381 Occ=0.000000D+00 E= 1.803517D+01
MO Center= -6.5D-01, -9.4D-01, -1.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.623935 13 O s 372 -5.818471 14 O s
339 -5.204726 13 O s 72 -5.042349 3 O s
368 4.593806 14 O s 14 4.428037 1 O s
335 -4.435189 13 O s 68 4.007770 3 O s
364 3.968905 14 O s 198 -3.892066 8 C s
Vector 382 Occ=0.000000D+00 E= 3.489945D+01
MO Center= 7.1D-01, 6.6D-01, 7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.467579 6 C s 101 4.445286 4 C s
155 4.314337 6 C s 151 3.661088 6 C s
314 -3.517719 12 N s 126 3.367237 5 C s
194 3.304535 8 C s 122 3.156405 5 C s
147 -2.704989 6 C s 43 -2.637095 2 N s
Vector 383 Occ=0.000000D+00 E= 3.563090D+01
MO Center= 2.7D-01, -3.3D-01, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.995849 8 C s 281 -5.021408 11 C s
277 -4.936784 11 C s 252 -3.417834 10 C s
273 3.167616 11 C s 190 2.943030 8 C s
198 -2.723055 8 C s 186 -2.678460 8 C s
211 -2.248940 8 C dyy 208 -2.073321 8 C dxx
Vector 384 Occ=0.000000D+00 E= 3.573108D+01
MO Center= 5.5D-01, 6.2D-01, 5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.023014 8 C s 126 -5.243853 5 C s
198 -4.705686 8 C s 122 -3.894465 5 C s
281 3.274001 11 C s 190 3.062022 8 C s
118 2.958570 5 C s 130 2.960305 5 C s
252 -2.825019 10 C s 159 -2.783773 6 C s
Vector 385 Occ=0.000000D+00 E= 3.586317D+01
MO Center= 8.5D-01, 4.4D-01, 8.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.972875 6 C s 159 -5.530593 6 C s
126 -5.058070 5 C s 252 -4.684949 10 C s
151 3.679454 6 C s 194 -3.396858 8 C s
147 -3.338796 6 C s 248 -3.156543 10 C s
101 2.847882 4 C s 169 -2.665638 6 C dxx
Vector 386 Occ=0.000000D+00 E= 3.613327D+01
MO Center= -1.9D-01, 5.8D-01, -6.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.430281 4 C s 252 -5.107876 10 C s
93 4.828713 4 C s 89 -3.704751 4 C s
248 -3.220941 10 C s 43 -3.202695 2 N s
111 -2.569713 4 C dxx 116 -2.468944 4 C dzz
114 -2.359209 4 C dyy 244 2.342318 10 C s
Vector 387 Occ=0.000000D+00 E= 3.646435D+01
MO Center= 4.2D-03, 3.1D-01, 1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.243735 11 C s 97 -6.832589 4 C s
252 -6.513698 10 C s 126 4.532297 5 C s
248 -3.405482 10 C s 277 3.383687 11 C s
194 3.327851 8 C s 155 -3.177485 6 C s
122 3.075872 5 C s 93 -2.833021 4 C s
Vector 388 Occ=0.000000D+00 E= 5.107743D+01
MO Center= -6.8D-01, 2.9D-01, -6.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.290549 2 N s 310 -5.201686 12 N s
35 4.249656 2 N s 306 -3.523489 12 N s
31 -3.465127 2 N s 198 2.964961 8 C s
302 2.874813 12 N s 256 -2.658661 10 C s
53 -2.116553 2 N dxx 58 -2.099057 2 N dzz
Vector 389 Occ=0.000000D+00 E= 5.116513D+01
MO Center= -5.8D-01, -5.4D-01, -2.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.510112 12 N s 39 5.665426 2 N s
306 4.191005 12 N s 302 -3.470607 12 N s
35 3.447676 2 N s 31 -2.880012 2 N s
256 2.588615 10 C s 327 -2.211096 12 N dyy
324 -2.132217 12 N dxx 329 -2.079791 12 N dzz
Vector 390 Occ=0.000000D+00 E= 6.750456D+01
MO Center= -3.9D-01, -1.5D+00, -2.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.477160 12 N s 368 4.486501 14 O s
43 -3.849012 2 N s 339 3.566312 13 O s
372 -3.572753 14 O s 364 3.344620 14 O s
343 -3.179187 13 O s 223 -2.946005 9 O s
256 -2.788380 10 C s 360 -2.778027 14 O s
Vector 391 Occ=0.000000D+00 E= 6.753720D+01
MO Center= 1.3D+00, -1.4D+00, 7.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.448372 9 O s 314 5.465783 12 N s
219 4.010575 9 O s 43 3.669662 2 N s
198 3.457266 8 C s 215 -3.439255 9 O s
343 -2.997379 13 O s 339 2.946120 13 O s
368 2.541672 14 O s 155 -2.412155 6 C s
Vector 392 Occ=0.000000D+00 E= 6.771937D+01
MO Center= -3.5D-01, 1.1D+00, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.131535 2 N s 101 -5.666480 4 C s
10 4.929658 1 O s 159 4.766808 6 C s
14 -4.123061 1 O s 223 -3.956276 9 O s
72 -3.886160 3 O s 68 3.746144 3 O s
6 3.449060 1 O s 103 -3.282571 4 C py
Vector 393 Occ=0.000000D+00 E= 6.834935D+01
MO Center= -7.3D-01, 3.5D-01, -6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.893512 3 O s 343 5.408221 13 O s
14 -5.278908 1 O s 68 -5.231765 3 O s
159 -4.734110 6 C s 372 -4.749288 14 O s
339 -4.184071 13 O s 10 4.087463 1 O s
45 -3.973255 2 N py 368 3.623298 14 O s
Vector 394 Occ=0.000000D+00 E= 6.846328D+01
MO Center= -6.4D-01, -5.3D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.211372 13 O s 72 -6.292999 3 O s
372 -6.161325 14 O s 14 5.358194 1 O s
339 -5.249975 13 O s 68 4.625888 3 O s
198 -4.432090 8 C s 368 4.399012 14 O s
45 4.141476 2 N py 317 -4.153886 12 N pz
center of mass
--------------
x = -0.01945764 y = -0.03938699 z = -0.03072993
moments of inertia (a.u.)
------------------
3427.131602917143 283.244791811563 -630.993728726225
283.244791811563 1644.402005789820 825.768748635786
-630.993728726225 825.768748635786 3408.928523296294
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.543974 0.028704 0.028704 0.486567
1 0 1 0 1.225113 0.516076 0.516076 0.192962
1 0 0 1 0.831405 0.431838 0.431838 -0.032270
2 2 0 0 -55.869774 -235.217929 -235.217929 414.566085
2 1 1 0 2.686493 69.034529 69.034529 -135.382565
2 1 0 1 -3.055914 -163.165305 -163.165305 323.274696
2 0 2 0 -63.190802 -689.011783 -689.011783 1314.832764
2 0 1 1 8.069904 205.783811 205.783811 -403.497717
2 0 0 2 -56.437564 -240.325732 -240.325732 424.213900
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.686617 3.000319 -4.405859 0.000028 0.000040 0.000029
2 N -1.715103 4.002332 -2.590269 0.000025 -0.000011 -0.000052
3 O -1.310867 6.244327 -2.316881 -0.000019 -0.000029 -0.000027
4 C -0.978156 2.350674 -0.520281 0.000054 0.000064 0.000277
5 C 0.675571 3.284221 1.482171 -0.000009 -0.000059 -0.000219
6 C 2.467344 1.718898 2.354662 -0.000003 -0.000006 -0.000118
7 H 3.943806 2.359830 3.614697 0.000019 -0.000032 0.000030
8 C 2.728537 -0.961258 1.503715 -0.000084 0.000053 0.000153
9 O 4.482957 -2.269748 2.056158 0.000046 0.000006 -0.000024
10 C 0.342257 -1.962822 0.169412 -0.000028 0.000003 0.000009
11 C -1.067186 -0.134208 -0.700233 0.000000 -0.000044 -0.000095
12 N -0.648428 -4.450926 0.877396 0.000049 0.000106 -0.000050
13 O 0.315700 -5.498003 2.663106 0.000010 -0.000058 0.000003
14 O -2.367373 -5.235844 -0.416242 -0.000043 -0.000031 0.000024
15 H 0.606873 5.271857 1.964210 -0.000046 -0.000001 0.000060
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 75.12 |
----------------------------------------
| WALL | 0.04 | 75.65 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -714.57268438 -6.7D-07 0.00016 0.00003 0.00236 0.00916 4787.1
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 1.21183 -0.00005
2 Stretch 2 3 1.21419 -0.00004
3 Stretch 2 4 1.45460 0.00003
4 Stretch 4 5 1.46039 -0.00016
5 Stretch 4 11 1.31923 0.00002
6 Stretch 5 6 1.34102 -0.00000
7 Stretch 5 15 1.08291 0.00002
8 Stretch 6 7 1.08170 0.00002
9 Stretch 6 8 1.49445 -0.00008
10 Stretch 8 9 1.19450 0.00003
11 Stretch 8 10 1.54079 -0.00000
12 Stretch 10 11 1.30554 -0.00003
13 Stretch 10 12 1.46586 -0.00003
14 Stretch 12 13 1.20841 0.00003
15 Stretch 12 14 1.21185 0.00003
16 Bend 1 2 3 126.63740 -0.00002
17 Bend 1 2 4 116.60662 0.00000
18 Bend 2 4 5 120.25216 -0.00001
19 Bend 2 4 11 122.34259 -0.00003
20 Bend 3 2 4 116.75389 0.00001
21 Bend 4 5 6 117.68155 0.00002
22 Bend 4 5 15 118.64362 -0.00000
23 Bend 4 11 10 133.86345 -0.00003
24 Bend 5 4 11 114.26463 0.00004
25 Bend 5 6 7 121.95500 0.00001
26 Bend 5 6 8 123.22024 0.00002
27 Bend 6 5 15 122.85999 -0.00001
28 Bend 6 8 9 123.24827 -0.00000
29 Bend 6 8 10 112.87560 -0.00001
30 Bend 7 6 8 114.61386 -0.00003
31 Bend 8 10 11 112.01090 -0.00002
32 Bend 8 10 12 119.00908 0.00000
33 Bend 9 8 10 123.34896 0.00001
34 Bend 10 12 13 117.43338 0.00001
35 Bend 10 12 14 115.59014 0.00002
36 Bend 11 10 12 123.47151 0.00002
37 Bend 13 12 14 126.97648 -0.00003
38 Torsion 1 2 4 5 166.77707 -0.00001
39 Torsion 1 2 4 11 7.96379 0.00000
40 Torsion 2 4 5 6 -139.99383 0.00002
41 Torsion 2 4 5 15 29.97061 0.00003
42 Torsion 2 4 11 10 144.07226 -0.00000
43 Torsion 3 2 4 5 -13.71402 -0.00001
44 Torsion 3 2 4 11 -172.52730 0.00000
45 Torsion 4 5 6 7 170.15813 0.00001
46 Torsion 4 5 6 8 -4.27830 -0.00000
47 Torsion 4 11 10 8 -5.88824 -0.00000
48 Torsion 4 11 10 12 147.53591 -0.00001
49 Torsion 5 4 11 10 -15.90195 0.00001
50 Torsion 5 6 8 9 171.25117 -0.00002
51 Torsion 5 6 8 10 -16.83584 0.00001
52 Torsion 6 5 4 11 20.43791 -0.00000
53 Torsion 6 8 10 11 21.32138 -0.00002
54 Torsion 6 8 10 12 -133.41879 -0.00002
55 Torsion 7 6 5 15 0.64812 -0.00001
56 Torsion 7 6 8 9 -3.55761 -0.00002
57 Torsion 7 6 8 10 168.35538 -0.00000
58 Torsion 8 6 5 15 -173.78831 -0.00002
59 Torsion 8 10 12 13 7.20465 -0.00002
60 Torsion 8 10 12 14 -172.76336 -0.00002
61 Torsion 9 8 10 11 -166.77503 0.00000
62 Torsion 9 8 10 12 38.48480 -0.00000
63 Torsion 11 4 5 15 -169.59766 0.00001
64 Torsion 11 10 12 13 -144.48321 -0.00001
65 Torsion 11 10 12 14 35.54878 -0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 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 : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37867E-06
Largest S eigenvalue : 5.54118E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.38D-06 1.65D-06 5.54D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Time after variat. SCF: 4792.0
Time prior to 1st pass: 4792.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250246
Stack Space remaining (MW): 62.26 62256748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -714.5726766357 -1.46D+03 3.46D-05 5.54D-05 4823.8
d= 0,ls=0.0,diis 2 -714.5726845778 -7.94D-06 4.17D-06 9.51D-07 4855.1
d= 0,ls=0.0,diis 3 -714.5726846870 -1.09D-07 2.40D-06 5.41D-07 4886.3
Total DFT energy = -714.572684686964
One electron energy = -2462.123492913424
Coulomb energy = 1086.699193098886
Exchange-Corr. energy = -89.071461299873
Nuclear repulsion energy = 749.923076427447
Numeric. integr. density = 92.000005241140
Total iterative time = 94.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.928395D+01
MO Center= -6.9D-01, 3.3D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552764 3 O s 60 0.464464 3 O s
72 -0.049947 3 O s 68 0.037854 3 O s
43 0.036900 2 N s 101 -0.034784 4 C s
159 0.031228 6 C s
Vector 2 Occ=2.000000D+00 E=-1.928225D+01
MO Center= -1.4D+00, 1.6D+00, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552756 1 O s 2 0.464503 1 O s
14 -0.041717 1 O s 10 0.036450 1 O s
43 0.032291 2 N s
Vector 3 Occ=2.000000D+00 E=-1.927794D+01
MO Center= 1.5D+00, -1.9D+00, 1.2D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.433267 9 O s 215 0.364118 9 O s
330 -0.343247 13 O s 331 -0.288408 13 O s
343 0.030070 13 O s 223 0.029405 9 O s
Vector 4 Occ=2.000000D+00 E=-1.927794D+01
MO Center= 1.0D+00, -2.3D+00, 1.3D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.433274 13 O s 331 0.364097 13 O s
214 0.343233 9 O s 215 0.288482 9 O s
343 -0.036940 13 O s 314 0.029972 12 N s
339 0.028265 13 O s 198 0.025073 8 C s
Vector 5 Occ=2.000000D+00 E=-1.927550D+01
MO Center= -1.3D+00, -2.8D+00, -2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552756 14 O s 360 0.464513 14 O s
372 -0.041705 14 O s 368 0.035704 14 O s
314 0.026658 12 N s
Vector 6 Occ=2.000000D+00 E=-1.467084D+01
MO Center= -9.1D-01, 2.1D+00, -1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559289 2 N s 31 0.459266 2 N s
39 0.043246 2 N s
Vector 7 Occ=2.000000D+00 E=-1.466715D+01
MO Center= -3.4D-01, -2.4D+00, 4.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.559292 12 N s 302 0.459265 12 N s
310 0.042806 12 N s
Vector 8 Occ=2.000000D+00 E=-1.039461D+01
MO Center= 1.4D+00, -5.1D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565139 8 C s 186 0.455170 8 C s
194 0.054962 8 C s 190 0.025059 8 C s
Vector 9 Occ=2.000000D+00 E=-1.035908D+01
MO Center= -5.2D-01, 1.2D+00, -2.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564819 4 C s 89 0.454449 4 C s
97 0.063076 4 C s 93 0.031129 4 C s
Vector 10 Occ=2.000000D+00 E=-1.035375D+01
MO Center= 1.8D-01, -1.0D+00, 8.8D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.564253 10 C s 244 0.454102 10 C s
252 0.053711 10 C s 272 0.031232 11 C s
248 0.030887 10 C s 273 0.025225 11 C s
Vector 11 Occ=2.000000D+00 E=-1.034326D+01
MO Center= -5.6D-01, -7.3D-02, -3.7D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.563831 11 C s 273 0.453874 11 C s
281 0.053865 11 C s 277 0.035563 11 C s
243 -0.031501 10 C s 159 -0.029322 6 C s
244 -0.025320 10 C s
Vector 12 Occ=2.000000D+00 E=-1.032206D+01
MO Center= 3.6D-01, 1.7D+00, 7.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564807 5 C s 118 0.454717 5 C s
126 0.046025 5 C s 122 0.031011 5 C s
198 0.026244 8 C s
Vector 13 Occ=2.000000D+00 E=-1.030775D+01
MO Center= 1.3D+00, 9.1D-01, 1.2D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564793 6 C s 147 0.454768 6 C s
155 0.049038 6 C s 159 -0.037279 6 C s
101 0.029195 4 C s 151 0.028367 6 C s
Vector 14 Occ=2.000000D+00 E=-1.316924D+00
MO Center= -9.8D-01, 2.3D+00, -1.6D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.400567 2 N s 6 0.262889 1 O s
64 0.263720 3 O s 10 0.145608 1 O s
68 0.145313 3 O s 31 -0.140814 2 N s
39 0.123612 2 N s 30 -0.093409 2 N s
2 -0.090199 1 O s 60 -0.090457 3 O s
Vector 15 Occ=2.000000D+00 E=-1.312488D+00
MO Center= -4.3D-01, -2.6D+00, 5.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.402156 12 N s 335 0.267961 13 O s
364 0.260071 14 O s 339 0.144168 13 O s
368 0.141766 14 O s 302 -0.140955 12 N s
310 0.122815 12 N s 301 -0.093510 12 N s
331 -0.091682 13 O s 360 -0.089089 14 O s
Vector 16 Occ=2.000000D+00 E=-1.156786D+00
MO Center= 2.0D+00, -1.0D+00, 9.8D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.472583 9 O s 223 0.298904 9 O s
190 0.222198 8 C s 215 -0.160822 9 O s
214 -0.104358 9 O s 186 -0.097483 8 C s
220 -0.089631 9 O px 194 0.088396 8 C s
191 0.077841 8 C px 364 -0.068927 14 O s
Vector 17 Occ=2.000000D+00 E=-1.139432D+00
MO Center= -1.0D+00, 2.3D+00, -1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.354078 1 O s 64 -0.354984 3 O s
68 -0.242197 3 O s 10 0.239717 1 O s
37 -0.172252 2 N py 2 -0.120120 1 O s
60 0.120536 3 O s 33 -0.118548 2 N py
38 -0.110892 2 N pz 66 0.086712 3 O py
Vector 18 Occ=2.000000D+00 E=-1.134354D+00
MO Center= -4.0D-01, -2.6D+00, 5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.351891 13 O s 364 -0.350728 14 O s
339 0.230274 13 O s 368 -0.227337 14 O s
309 0.163392 12 N pz 307 0.140556 12 N px
331 -0.119015 13 O s 360 0.118587 14 O s
305 0.112747 12 N pz 303 0.097018 12 N px
Vector 19 Occ=2.000000D+00 E=-9.835689D-01
MO Center= -3.7D-02, 4.7D-01, 4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.276283 4 C s 277 0.263665 11 C s
248 0.206969 10 C s 122 0.190777 5 C s
151 0.125630 6 C s 89 -0.099983 4 C s
273 -0.096658 11 C s 190 0.090265 8 C s
223 -0.085914 9 O s 219 -0.082446 9 O s
Vector 20 Occ=2.000000D+00 E=-9.001828D-01
MO Center= -1.5D-01, -2.8D-01, 2.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.320080 10 C s 93 -0.208678 4 C s
122 -0.153588 5 C s 308 0.133898 12 N py
364 -0.117677 14 O s 244 -0.114911 10 C s
306 0.114187 12 N s 314 -0.114304 12 N s
335 -0.107084 13 O s 198 0.096473 8 C s
Vector 21 Occ=2.000000D+00 E=-8.630801D-01
MO Center= 4.0D-01, 1.1D+00, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.319288 6 C s 122 0.218680 5 C s
93 -0.166800 4 C s 277 -0.135803 11 C s
35 -0.126038 2 N s 190 0.120086 8 C s
147 -0.117208 6 C s 6 0.115299 1 O s
155 0.111088 6 C s 43 0.105540 2 N s
Vector 22 Occ=2.000000D+00 E=-7.883404D-01
MO Center= -3.0D-01, -3.3D-01, -2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.256713 11 C s 306 -0.215526 12 N s
250 0.154294 10 C py 335 0.152104 13 O s
35 -0.150019 2 N s 308 -0.142996 12 N py
364 0.137340 14 O s 95 -0.134015 4 C py
339 0.132916 13 O s 314 0.129792 12 N s
Vector 23 Occ=2.000000D+00 E=-7.436939D-01
MO Center= 3.8D-01, 6.9D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.263569 8 C s 122 -0.228502 5 C s
35 0.193118 2 N s 219 -0.147203 9 O s
151 0.136509 6 C s 6 -0.133879 1 O s
223 -0.126297 9 O s 10 -0.114621 1 O s
126 -0.113577 5 C s 64 -0.112815 3 O s
Vector 24 Occ=2.000000D+00 E=-6.737792D-01
MO Center= 2.2D-01, 4.6D-02, 3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.195007 12 N s 248 -0.177663 10 C s
151 0.176625 6 C s 122 -0.171856 5 C s
364 -0.143863 14 O s 256 0.141931 10 C s
368 -0.136937 14 O s 95 -0.134871 4 C py
277 0.131769 11 C s 335 -0.123869 13 O s
Vector 25 Occ=2.000000D+00 E=-6.603070D-01
MO Center= 3.1D-01, 9.0D-02, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.238336 8 C s 277 -0.165595 11 C s
93 0.162358 4 C s 35 -0.154579 2 N s
249 0.146495 10 C px 279 0.135816 11 C py
223 -0.127580 9 O s 219 -0.124417 9 O s
151 -0.121170 6 C s 6 0.119174 1 O s
Vector 26 Occ=2.000000D+00 E=-6.254333D-01
MO Center= -7.0D-01, 1.2D+00, -9.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.217269 3 O s 64 0.201575 3 O s
6 0.191805 1 O s 10 0.188540 1 O s
35 -0.186310 2 N s 38 0.146948 2 N pz
66 0.136291 3 O py 8 -0.130670 1 O py
339 0.128407 13 O s 335 0.126950 13 O s
Vector 27 Occ=2.000000D+00 E=-6.122692D-01
MO Center= -5.2D-01, -1.3D+00, -2.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.202095 14 O s 364 0.196137 14 O s
339 0.148423 13 O s 306 -0.144871 12 N s
367 -0.143166 14 O pz 335 0.139621 13 O s
307 0.132627 12 N px 308 0.131030 12 N py
336 0.129289 13 O px 256 -0.124714 10 C s
Vector 28 Occ=2.000000D+00 E=-6.046475D-01
MO Center= -7.7D-01, 1.4D+00, -1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.272870 2 N px 32 0.172647 2 N px
40 0.167674 2 N px 65 0.149479 3 O px
7 0.147443 1 O px 198 0.134012 8 C s
38 -0.121691 2 N pz 287 0.115709 11 C py
69 0.107854 3 O px 11 0.105898 1 O px
Vector 29 Occ=2.000000D+00 E=-5.991197D-01
MO Center= -3.3D-01, -1.0D+00, 1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.405226 6 C s 101 -0.275600 4 C s
308 -0.190426 12 N py 256 -0.165479 10 C s
252 0.163304 10 C s 103 -0.145789 4 C py
307 0.136481 12 N px 309 -0.133399 12 N pz
36 -0.132643 2 N px 338 -0.125970 13 O pz
Vector 30 Occ=2.000000D+00 E=-5.838274D-01
MO Center= -2.1D-01, 1.7D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.221102 8 C s 309 -0.168281 12 N pz
68 -0.163526 3 O s 10 0.149396 1 O s
37 0.141537 2 N py 130 -0.140390 5 C s
64 -0.139246 3 O s 66 -0.135139 3 O py
6 0.129158 1 O s 339 0.129282 13 O s
Vector 31 Occ=2.000000D+00 E=-5.670493D-01
MO Center= -5.8D-01, -6.7D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.272186 6 C s 339 0.195829 13 O s
101 -0.187531 4 C s 368 -0.187245 14 O s
335 0.167058 13 O s 10 -0.165960 1 O s
364 -0.157418 14 O s 309 -0.149834 12 N pz
68 0.145323 3 O s 66 0.134816 3 O py
Vector 32 Occ=2.000000D+00 E=-5.534562D-01
MO Center= 3.9D-01, -8.0D-02, 4.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.139905 9 O py 124 0.130847 5 C py
307 0.122587 12 N px 159 -0.118264 6 C s
368 0.115242 14 O s 256 0.111566 10 C s
152 0.108884 6 C px 219 -0.108636 9 O s
123 -0.107145 5 C px 10 -0.106502 1 O s
Vector 33 Occ=2.000000D+00 E=-5.493725D-01
MO Center= 8.6D-01, 1.5D-01, 5.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.179888 9 O px 219 0.175166 9 O s
223 0.173222 9 O s 192 0.137454 8 C py
216 0.126098 9 O px 224 0.123066 9 O px
124 -0.118112 5 C py 101 -0.107953 4 C s
66 0.100844 3 O py 68 0.100375 3 O s
Vector 34 Occ=2.000000D+00 E=-5.101506D-01
MO Center= 1.4D+00, -1.5D-01, 9.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.189992 8 C px 223 -0.168923 9 O s
221 0.166340 9 O py 222 -0.154031 9 O pz
124 -0.127884 5 C py 187 0.124934 8 C px
219 -0.120787 9 O s 154 -0.119450 6 C pz
217 0.115155 9 O py 226 -0.114489 9 O pz
Vector 35 Occ=2.000000D+00 E=-4.906544D-01
MO Center= 1.5D+00, -3.8D-01, 7.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.205248 8 C pz 220 -0.190585 9 O px
222 0.175092 9 O pz 226 0.148382 9 O pz
152 -0.139648 6 C px 224 -0.135769 9 O px
189 0.131812 8 C pz 216 -0.130013 9 O px
197 0.122928 8 C pz 218 0.114810 9 O pz
Vector 36 Occ=2.000000D+00 E=-4.773686D-01
MO Center= 9.2D-01, 1.1D+00, 9.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.166492 7 H s 192 -0.144125 8 C py
389 -0.133401 15 H s 175 0.126751 7 H s
124 -0.123999 5 C py 154 0.119007 6 C pz
256 -0.118592 10 C s 93 0.113766 4 C s
220 -0.109612 9 O px 125 -0.106871 5 C pz
Vector 37 Occ=2.000000D+00 E=-4.289874D-01
MO Center= 3.1D-01, 2.6D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.331674 8 C s 130 -0.216749 5 C s
222 0.185762 9 O pz 101 0.184039 4 C s
94 0.166204 4 C px 159 -0.162223 6 C s
226 0.156120 9 O pz 98 0.154139 4 C px
280 -0.139427 11 C pz 102 0.136404 4 C px
Vector 38 Occ=2.000000D+00 E=-3.771610D-01
MO Center= -4.7D-01, 1.3D+00, -6.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.233971 3 O pz 71 0.215138 3 O pz
63 0.159574 3 O pz 65 0.143141 3 O px
9 0.141405 1 O pz 69 0.130371 3 O px
97 -0.119648 4 C s 280 0.120208 11 C pz
336 0.113720 13 O px 13 0.109751 1 O pz
Vector 39 Occ=2.000000D+00 E=-3.736941D-01
MO Center= 1.1D-01, -1.6D+00, 3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.245889 14 O py 370 0.220762 14 O py
252 -0.216070 10 C s 256 -0.212461 10 C s
159 0.191022 6 C s 221 -0.175098 9 O py
362 0.168832 14 O py 225 -0.153838 9 O py
257 -0.150988 10 C px 281 0.147588 11 C s
Vector 40 Occ=2.000000D+00 E=-3.711361D-01
MO Center= -7.2D-01, 1.7D+00, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.250751 1 O px 11 0.219466 1 O px
65 -0.220315 3 O px 69 -0.196797 3 O px
67 0.182004 3 O pz 3 0.168905 1 O px
71 0.162508 3 O pz 61 -0.147477 3 O px
63 0.122847 3 O pz 283 0.100212 11 C py
Vector 41 Occ=2.000000D+00 E=-3.645073D-01
MO Center= -4.8D-01, -6.3D-01, -1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.165692 14 O pz 281 0.159089 11 C s
336 0.159831 13 O px 371 0.147009 14 O pz
340 0.137294 13 O px 159 0.132299 6 C s
337 -0.129584 13 O py 365 -0.129594 14 O px
9 -0.125353 1 O pz 338 -0.117872 13 O pz
Vector 42 Occ=2.000000D+00 E=-3.617786D-01
MO Center= -7.2D-01, -5.2D-01, -5.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.309211 8 C s 8 0.207665 1 O py
130 -0.201173 5 C s 337 0.200039 13 O py
12 0.190888 1 O py 341 0.180651 13 O py
365 0.168985 14 O px 9 -0.157029 1 O pz
13 -0.142706 1 O pz 369 0.143391 14 O px
Vector 43 Occ=2.000000D+00 E=-3.529538D-01
MO Center= -4.6D-01, 2.3D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.235726 3 O pz 71 0.216290 3 O pz
8 0.208276 1 O py 336 -0.205602 13 O px
12 0.180477 1 O py 340 -0.178925 13 O px
63 0.160021 3 O pz 4 0.142224 1 O py
332 -0.139590 13 O px 337 -0.139822 13 O py
Vector 44 Occ=2.000000D+00 E=-3.491911D-01
MO Center= 3.5D-01, -1.3D-01, 2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.184725 9 O py 225 0.163286 9 O py
8 0.141127 1 O py 125 0.139158 5 C pz
154 0.130735 6 C pz 366 0.130091 14 O py
12 0.128220 1 O py 217 0.124524 9 O py
278 0.116968 11 C px 370 0.115444 14 O py
Vector 45 Occ=2.000000D+00 E=-3.405605D-01
MO Center= -4.2D-01, -1.5D+00, 8.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.240755 14 O py 370 0.226831 14 O py
367 -0.194343 14 O pz 371 -0.170026 14 O pz
256 -0.164779 10 C s 362 0.162298 14 O py
257 -0.159822 10 C px 341 -0.133420 13 O py
363 -0.132368 14 O pz 337 -0.128297 13 O py
Vector 46 Occ=2.000000D+00 E=-3.112339D-01
MO Center= 4.6D-01, -6.5D-02, 3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.188437 9 O pz 226 0.167677 9 O pz
94 -0.155105 4 C px 278 -0.149527 11 C px
249 0.134970 10 C px 218 0.127309 9 O pz
98 -0.124025 4 C px 282 -0.119528 11 C px
96 0.115877 4 C pz 100 0.111532 4 C pz
Vector 47 Occ=0.000000D+00 E=-1.928181D-01
MO Center= 8.0D-02, 2.8D-02, 1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.261420 6 C s 314 -0.234542 12 N s
278 -0.196520 11 C px 101 -0.191650 4 C s
281 0.190260 11 C s 282 -0.189186 11 C px
198 -0.161757 8 C s 280 -0.150301 11 C pz
43 -0.141698 2 N s 284 -0.137481 11 C pz
Vector 48 Occ=0.000000D+00 E=-1.175172D-01
MO Center= -6.2D-01, 6.1D-01, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.349897 6 C s 40 -0.266360 2 N px
36 -0.242761 2 N px 257 -0.241692 10 C px
256 -0.236435 10 C s 11 0.197325 1 O px
69 0.197990 3 O px 284 -0.190552 11 C pz
198 0.187032 8 C s 65 0.177389 3 O px
Vector 49 Occ=0.000000D+00 E=-1.125994D-01
MO Center= 1.9D-01, -5.9D-01, 4.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.491676 8 C s 256 -0.395903 10 C s
159 0.372945 6 C s 130 -0.300259 5 C s
257 -0.232586 10 C px 131 -0.205875 5 C px
259 -0.203697 10 C pz 197 -0.195610 8 C pz
252 -0.190155 10 C s 129 0.171069 5 C pz
Vector 50 Occ=0.000000D+00 E=-4.516388D-02
MO Center= 6.7D-02, -5.1D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.279037 10 C pz 131 0.276386 5 C px
259 -0.271525 10 C pz 43 0.237042 2 N s
133 -0.236942 5 C pz 159 0.229640 6 C s
162 0.223473 6 C pz 127 0.221496 5 C px
311 -0.216621 12 N px 104 0.214584 4 C pz
Vector 51 Occ=0.000000D+00 E=-3.564227D-02
MO Center= 3.9D-01, 6.2D-01, 2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.380594 8 C s 101 1.053956 4 C s
159 -0.969017 6 C s 130 -0.888999 5 C s
102 0.720279 4 C px 259 -0.683700 10 C pz
256 -0.648275 10 C s 314 0.617763 12 N s
257 -0.469324 10 C px 178 0.454847 7 H s
Vector 52 Occ=0.000000D+00 E=-1.051046D-02
MO Center= 1.0D+00, 2.3D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.368109 15 H s 178 1.964591 7 H s
132 -1.758710 5 C py 43 -1.378519 2 N s
160 -1.045009 6 C px 104 -0.972940 4 C pz
103 0.939094 4 C py 162 -0.929256 6 C pz
102 -0.782139 4 C px 130 -0.692680 5 C s
Vector 53 Occ=0.000000D+00 E= 1.508427D-02
MO Center= 6.2D-01, 7.5D-01, 5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.503273 2 N s 101 -2.422966 4 C s
103 -2.409248 4 C py 314 2.199424 12 N s
178 2.104335 7 H s 130 -1.918147 5 C s
104 1.341830 4 C pz 285 -1.264706 11 C s
257 1.118991 10 C px 72 -1.108061 3 O s
Vector 54 Occ=0.000000D+00 E= 1.681941D-02
MO Center= 8.7D-01, 8.7D-01, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.314722 6 C s 101 -3.806601 4 C s
391 -2.957030 15 H s 178 2.840935 7 H s
103 -2.800713 4 C py 132 2.782686 5 C py
314 -2.109255 12 N s 160 -2.030976 6 C px
162 -1.901878 6 C pz 43 1.881375 2 N s
Vector 55 Occ=0.000000D+00 E= 2.615459D-02
MO Center= 6.4D-01, 1.1D+00, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -3.569143 15 H s 178 3.453812 7 H s
159 3.115441 6 C s 132 2.687648 5 C py
256 -2.540903 10 C s 257 -2.375925 10 C px
198 2.346487 8 C s 160 -2.229787 6 C px
43 -1.529576 2 N s 161 -1.501279 6 C py
Vector 56 Occ=0.000000D+00 E= 3.848368D-02
MO Center= 3.4D-01, 8.4D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.558014 5 C pz 161 -1.411191 6 C py
199 -1.293087 8 C px 101 1.280423 4 C s
256 -1.236371 10 C s 257 -1.154582 10 C px
198 1.084781 8 C s 14 0.952416 1 O s
72 0.845118 3 O s 372 -0.779527 14 O s
Vector 57 Occ=0.000000D+00 E= 5.408101D-02
MO Center= 3.6D-02, -2.0D-01, 3.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.109434 8 C s 130 -9.036208 5 C s
258 -4.761453 10 C py 256 -3.495981 10 C s
103 -3.408188 4 C py 104 3.325083 4 C pz
287 3.311179 11 C py 43 3.173984 2 N s
161 2.995485 6 C py 102 2.747247 4 C px
Vector 58 Occ=0.000000D+00 E= 5.524260D-02
MO Center= -6.1D-01, 2.1D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.175709 6 C s 178 -2.388564 7 H s
43 -2.223469 2 N s 14 2.000141 1 O s
101 -1.985418 4 C s 391 1.927509 15 H s
161 1.629505 6 C py 199 1.593869 8 C px
314 -1.574818 12 N s 131 -1.550329 5 C px
Vector 59 Occ=0.000000D+00 E= 6.500303D-02
MO Center= 1.5D+00, 3.3D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.584311 4 C s 159 -10.174314 6 C s
198 7.670292 8 C s 133 4.055834 5 C pz
104 3.873522 4 C pz 131 3.855546 5 C px
199 -3.630016 8 C px 102 3.524119 4 C px
314 -3.169690 12 N s 130 -3.117953 5 C s
Vector 60 Occ=0.000000D+00 E= 7.123956D-02
MO Center= 3.7D-01, 4.3D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.375128 8 C s 256 -7.316556 10 C s
130 -6.859891 5 C s 259 -5.004610 10 C pz
257 -4.447657 10 C px 287 3.773104 11 C py
101 3.494567 4 C s 199 -2.803347 8 C px
285 -2.561508 11 C s 102 2.504981 4 C px
Vector 61 Occ=0.000000D+00 E= 7.934319D-02
MO Center= 4.5D-01, 6.4D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.457000 6 C s 43 3.250385 2 N s
256 2.787682 10 C s 161 2.362955 6 C py
201 2.331329 8 C pz 200 2.098879 8 C py
257 2.070441 10 C px 102 2.057971 4 C px
72 -1.839475 3 O s 14 -1.786380 1 O s
Vector 62 Occ=0.000000D+00 E= 9.868114D-02
MO Center= 1.9D-01, 1.1D+00, 5.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.274561 6 C s 132 6.389763 5 C py
391 -5.958548 15 H s 257 -4.626530 10 C px
314 -4.358413 12 N s 287 3.727344 11 C py
201 -3.197042 8 C pz 160 2.999696 6 C px
199 -2.979158 8 C px 286 2.939761 11 C px
Vector 63 Occ=0.000000D+00 E= 1.003127D-01
MO Center= 9.4D-01, 1.0D+00, 6.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.352006 6 C s 256 -8.086675 10 C s
200 -6.364501 8 C py 257 -5.997857 10 C px
178 5.211451 7 H s 104 -4.129780 4 C pz
259 -4.115865 10 C pz 43 -3.937520 2 N s
162 -3.817776 6 C pz 287 3.646285 11 C py
Vector 64 Occ=0.000000D+00 E= 1.030281D-01
MO Center= 1.0D+00, 6.8D-01, 7.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.642332 4 C s 178 -3.347774 7 H s
198 3.281891 8 C s 133 3.001105 5 C pz
131 2.770314 5 C px 200 -2.704995 8 C py
391 -2.427878 15 H s 287 2.067552 11 C py
227 -1.931874 9 O s 259 1.690736 10 C pz
Vector 65 Occ=0.000000D+00 E= 1.124967D-01
MO Center= -9.8D-02, -4.3D-01, 8.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.649241 6 C s 101 -8.348596 4 C s
198 -7.022919 8 C s 103 -5.071427 4 C py
43 4.602640 2 N s 102 -3.871412 4 C px
130 3.852017 5 C s 200 -3.602833 8 C py
372 3.248441 14 O s 133 -3.143166 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.193028D-01
MO Center= 6.0D-01, 5.6D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.479286 8 C s 256 -11.474340 10 C s
259 -8.521143 10 C pz 314 7.576744 12 N s
257 -7.003387 10 C px 133 5.566941 5 C pz
162 -5.284263 6 C pz 287 5.179080 11 C py
199 -5.151180 8 C px 200 -5.150266 8 C py
Vector 67 Occ=0.000000D+00 E= 1.221186D-01
MO Center= 3.5D-01, 4.0D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.099739 10 C px 256 3.906617 10 C s
178 -3.798739 7 H s 132 -3.532842 5 C py
259 3.478680 10 C pz 200 2.982175 8 C py
161 2.959697 6 C py 314 -2.961665 12 N s
288 -2.801389 11 C pz 343 2.638500 13 O s
Vector 68 Occ=0.000000D+00 E= 1.248343D-01
MO Center= 3.1D-02, 4.0D-01, 2.8D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.321914 4 C s 198 8.961886 8 C s
256 -7.948666 10 C s 259 -7.149773 10 C pz
103 5.167487 4 C py 102 5.124979 4 C px
131 4.975311 5 C px 200 -4.514227 8 C py
130 -4.158506 5 C s 257 -4.062824 10 C px
Vector 69 Occ=0.000000D+00 E= 1.300227D-01
MO Center= 3.8D-01, 4.2D-01, 6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -18.029150 8 C s 159 17.285823 6 C s
101 -14.859077 4 C s 130 12.793232 5 C s
103 -8.780694 4 C py 43 8.628148 2 N s
314 -7.044400 12 N s 258 -5.169354 10 C py
133 -4.601046 5 C pz 131 -4.377231 5 C px
Vector 70 Occ=0.000000D+00 E= 1.332681D-01
MO Center= 8.4D-01, 1.7D+00, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.886813 6 C s 132 11.855976 5 C py
101 -10.285289 4 C s 391 -9.198117 15 H s
160 -8.784953 6 C px 178 8.108365 7 H s
102 -5.763630 4 C px 256 -5.513763 10 C s
198 5.351053 8 C s 257 -5.193773 10 C px
Vector 71 Occ=0.000000D+00 E= 1.347997D-01
MO Center= 2.3D-01, 3.7D-02, 3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 6.095072 6 C py 130 -4.735502 5 C s
198 4.744230 8 C s 43 4.345214 2 N s
160 -3.496561 6 C px 201 3.499364 8 C pz
199 3.466034 8 C px 286 3.275520 11 C px
101 -3.035612 4 C s 72 -2.978014 3 O s
Vector 72 Occ=0.000000D+00 E= 1.456202D-01
MO Center= 1.5D-01, 2.4D-01, 7.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.580245 6 C s 256 -15.343203 10 C s
101 -14.494021 4 C s 198 8.109815 8 C s
314 6.961104 12 N s 257 -6.802259 10 C px
200 -6.595014 8 C py 130 -5.994962 5 C s
131 -5.436035 5 C px 285 -4.927917 11 C s
Vector 73 Occ=0.000000D+00 E= 1.545451D-01
MO Center= 2.2D-01, 6.5D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.173670 6 C s 256 -16.890425 10 C s
198 15.366536 8 C s 200 -10.901497 8 C py
257 -9.197265 10 C px 199 -8.801748 8 C px
130 -7.275655 5 C s 201 -6.710141 8 C pz
131 -5.632405 5 C px 101 -5.068778 4 C s
Vector 74 Occ=0.000000D+00 E= 1.603832D-01
MO Center= 2.6D-01, 4.3D-01, -3.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.328179 6 C s 200 -9.954619 8 C py
256 -9.223895 10 C s 257 -8.855795 10 C px
201 -7.589505 8 C pz 72 6.005447 3 O s
45 -5.319368 2 N py 161 -5.235087 6 C py
104 5.021993 4 C pz 130 4.131681 5 C s
Vector 75 Occ=0.000000D+00 E= 1.646047D-01
MO Center= 1.8D-02, -3.7D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.521827 10 C s 159 -9.990720 6 C s
198 -9.021832 8 C s 199 8.622565 8 C px
200 8.335198 8 C py 43 -7.137378 2 N s
314 -6.894438 12 N s 285 6.183770 11 C s
372 5.620439 14 O s 161 5.373781 6 C py
Vector 76 Occ=0.000000D+00 E= 1.696996D-01
MO Center= -2.0D-01, 5.5D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.370626 4 C s 43 19.108862 2 N s
257 17.363749 10 C px 103 -17.079412 4 C py
198 -15.445800 8 C s 256 13.552582 10 C s
259 11.227032 10 C pz 133 -10.908912 5 C pz
131 -10.309099 5 C px 200 9.456209 8 C py
Vector 77 Occ=0.000000D+00 E= 1.759868D-01
MO Center= -1.5D-01, -1.4D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.125776 6 C s 101 -17.895924 4 C s
104 -12.635258 4 C pz 314 -12.611655 12 N s
131 -12.397976 5 C px 43 -9.682498 2 N s
133 -8.971305 5 C pz 160 -7.915346 6 C px
161 7.253969 6 C py 258 -6.211428 10 C py
Vector 78 Occ=0.000000D+00 E= 1.833007D-01
MO Center= -3.6D-01, -7.4D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 49.395773 8 C s 130 -33.977527 5 C s
256 -18.092057 10 C s 257 -12.887450 10 C px
104 12.540551 4 C pz 43 11.916633 2 N s
259 -11.323824 10 C pz 101 9.716450 4 C s
287 8.543727 11 C py 285 -8.459046 11 C s
Vector 79 Occ=0.000000D+00 E= 1.867947D-01
MO Center= 1.4D-01, -5.0D-02, -2.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.029109 8 C s 130 -23.746019 5 C s
314 -15.701228 12 N s 101 13.864371 4 C s
258 -13.397470 10 C py 159 -12.554330 6 C s
287 9.811685 11 C py 257 -8.035116 10 C px
104 6.774367 4 C pz 343 6.447293 13 O s
Vector 80 Occ=0.000000D+00 E= 1.925966D-01
MO Center= 3.6D-01, 2.8D-01, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 63.909220 6 C s 101 -48.858519 4 C s
131 -24.605250 5 C px 103 -20.333899 4 C py
104 -19.743660 4 C pz 133 -16.387152 5 C pz
161 15.413685 6 C py 160 -14.861322 6 C px
256 -14.239884 10 C s 130 -14.033752 5 C s
Vector 81 Occ=0.000000D+00 E= 1.991755D-01
MO Center= 3.5D-02, 3.8D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 24.208787 8 C s 130 -20.622408 5 C s
161 18.612417 6 C py 101 -15.439848 4 C s
159 14.794898 6 C s 133 -13.847128 5 C pz
131 -13.723720 5 C px 160 -10.446930 6 C px
200 9.202137 8 C py 103 -7.461812 4 C py
Vector 82 Occ=0.000000D+00 E= 2.005818D-01
MO Center= 1.1D-01, 5.7D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 38.025589 6 C s 198 29.080217 8 C s
130 -18.191772 5 C s 101 -16.686513 4 C s
256 -16.276708 10 C s 257 -13.920553 10 C px
131 -12.798334 5 C px 161 9.350844 6 C py
133 -9.091498 5 C pz 259 -8.828392 10 C pz
Vector 83 Occ=0.000000D+00 E= 2.058223D-01
MO Center= 9.4D-01, 2.2D-02, 4.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 39.911902 6 C py 198 30.809839 8 C s
130 -30.628884 5 C s 200 28.164321 8 C py
256 27.409959 10 C s 257 22.298366 10 C px
131 -19.405366 5 C px 159 -17.877814 6 C s
133 -17.487364 5 C pz 160 -17.481006 6 C px
Vector 84 Occ=0.000000D+00 E= 2.099217D-01
MO Center= -7.5D-01, 3.5D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.945847 8 C s 130 -18.068731 5 C s
161 14.776338 6 C py 131 -10.870403 5 C px
43 10.697408 2 N s 200 7.879579 8 C py
101 -7.227210 4 C s 201 6.614584 8 C pz
259 -6.212051 10 C pz 160 -5.589081 6 C px
Vector 85 Occ=0.000000D+00 E= 2.208572D-01
MO Center= 5.1D-02, -9.3D-01, 9.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 21.499740 10 C s 257 16.378989 10 C px
259 13.622980 10 C pz 314 -11.871955 12 N s
161 11.643616 6 C py 200 10.899989 8 C py
103 -8.531234 4 C py 343 8.122299 13 O s
315 -7.659971 12 N px 159 -7.131991 6 C s
Vector 86 Occ=0.000000D+00 E= 2.336510D-01
MO Center= -2.3D-01, -1.0D-02, 5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 36.850541 6 C s 101 -21.445465 4 C s
256 -14.012215 10 C s 198 -13.042100 8 C s
130 11.003518 5 C s 257 -9.929948 10 C px
200 -9.787235 8 C py 161 -9.513937 6 C py
102 -8.915756 4 C px 104 -8.084875 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.446080D-01
MO Center= -6.6D-01, 4.6D-01, -1.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 18.431333 10 C s 161 16.923036 6 C py
131 -13.407367 5 C px 133 -13.387229 5 C pz
257 12.668538 10 C px 287 -12.609849 11 C py
101 -12.211664 4 C s 200 12.111709 8 C py
314 -10.506910 12 N s 199 7.772466 8 C px
Vector 88 Occ=0.000000D+00 E= 2.461388D-01
MO Center= 1.4D-02, 1.0D+00, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -34.749690 6 C s 101 33.404676 4 C s
43 -16.483210 2 N s 131 14.032787 5 C px
133 13.345693 5 C pz 103 11.531682 4 C py
161 -9.955566 6 C py 102 8.023989 4 C px
160 7.974071 6 C px 287 7.188274 11 C py
Vector 89 Occ=0.000000D+00 E= 2.515850D-01
MO Center= -2.2D-01, -1.3D-01, -8.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 40.215398 6 C s 256 -27.211473 10 C s
101 -17.859436 4 C s 198 17.609864 8 C s
257 -16.216563 10 C px 200 -11.808428 8 C py
287 9.771479 11 C py 130 -9.519304 5 C s
132 9.508881 5 C py 259 -8.521301 10 C pz
Vector 90 Occ=0.000000D+00 E= 2.588304D-01
MO Center= -2.4D-01, 1.2D+00, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.287660 12 N s 132 -10.116599 5 C py
256 -9.843329 10 C s 159 9.338288 6 C s
101 -8.356906 4 C s 391 7.992794 15 H s
43 6.866542 2 N s 198 -6.351976 8 C s
285 -5.998269 11 C s 259 -5.770156 10 C pz
Vector 91 Occ=0.000000D+00 E= 2.672997D-01
MO Center= 1.6D+00, -8.1D-01, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.430702 8 C s 159 16.187852 6 C s
130 -14.992587 5 C s 101 -11.947729 4 C s
161 10.335398 6 C py 131 -10.182370 5 C px
133 -6.837120 5 C pz 259 -6.541573 10 C pz
317 6.381729 12 N pz 256 -6.257022 10 C s
Vector 92 Occ=0.000000D+00 E= 2.761461D-01
MO Center= -3.4D-01, 4.3D-01, -4.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -18.245401 10 C px 256 -17.676872 10 C s
101 17.224404 4 C s 161 -16.055782 6 C py
200 -15.323553 8 C py 133 14.830726 5 C pz
103 12.946920 4 C py 131 12.527812 5 C px
259 -11.298244 10 C pz 199 -9.164961 8 C px
Vector 93 Occ=0.000000D+00 E= 2.833534D-01
MO Center= 4.8D-02, 5.6D-01, -1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.671368 10 C s 161 14.667724 6 C py
259 14.047044 10 C pz 314 -13.815468 12 N s
131 -11.997695 5 C px 103 -11.409483 4 C py
133 -9.811398 5 C pz 200 8.982728 8 C py
258 -8.393790 10 C py 285 7.581228 11 C s
Vector 94 Occ=0.000000D+00 E= 2.899723D-01
MO Center= 6.4D-01, -4.6D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 13.818706 8 C py 160 -11.965311 6 C px
103 -9.117715 4 C py 130 -7.866202 5 C s
258 -7.289979 10 C py 101 -7.110886 4 C s
257 6.586612 10 C px 256 6.490911 10 C s
43 6.409242 2 N s 132 6.077919 5 C py
Vector 95 Occ=0.000000D+00 E= 2.935538D-01
MO Center= -1.1D-01, 2.9D-01, 6.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 24.312109 6 C py 130 -16.330654 5 C s
133 -15.123015 5 C pz 256 14.587445 10 C s
200 14.403670 8 C py 198 13.339764 8 C s
131 -12.988857 5 C px 160 -11.424178 6 C px
257 10.645362 10 C px 101 -10.041156 4 C s
Vector 96 Occ=0.000000D+00 E= 2.967213D-01
MO Center= 3.8D-01, -2.3D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.101800 4 C pz 159 -8.765935 6 C s
101 6.066880 4 C s 43 5.119793 2 N s
160 5.051392 6 C px 162 4.949237 6 C pz
257 4.892517 10 C px 46 -4.648894 2 N pz
314 4.282630 12 N s 131 4.191322 5 C px
Vector 97 Occ=0.000000D+00 E= 3.007252D-01
MO Center= -5.2D-02, 6.5D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.983820 12 N s 159 6.872442 6 C s
198 -6.677365 8 C s 287 6.218744 11 C py
256 -6.086467 10 C s 130 5.756948 5 C s
200 -4.921234 8 C py 101 -4.573387 4 C s
43 -4.470329 2 N s 103 -4.012711 4 C py
Vector 98 Occ=0.000000D+00 E= 3.057304D-01
MO Center= -7.1D-01, 5.1D-01, -6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 27.667054 8 C s 101 23.212876 4 C s
159 -20.365366 6 C s 103 14.819804 4 C py
130 -14.210932 5 C s 102 11.375912 4 C px
45 -10.043245 2 N py 257 -8.843790 10 C px
72 8.135042 3 O s 44 -7.983364 2 N px
Vector 99 Occ=0.000000D+00 E= 3.112227D-01
MO Center= -1.6D-01, -3.4D-01, 3.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.326526 8 C s 130 -19.145652 5 C s
161 13.700450 6 C py 314 10.026454 12 N s
102 9.809296 4 C px 43 -8.681835 2 N s
200 8.609884 8 C py 159 -8.560246 6 C s
131 -7.161821 5 C px 101 6.908841 4 C s
Vector 100 Occ=0.000000D+00 E= 3.184664D-01
MO Center= 1.1D-01, 4.6D-02, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.259215 4 C s 159 -39.311213 6 C s
131 21.171512 5 C px 104 16.823187 4 C pz
161 -16.818217 6 C py 133 15.891245 5 C pz
103 11.668179 4 C py 160 10.425023 6 C px
287 8.513468 11 C py 198 8.245123 8 C s
Vector 101 Occ=0.000000D+00 E= 3.275932D-01
MO Center= 5.8D-01, -6.8D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.367538 8 C s 159 27.379764 6 C s
130 -22.582282 5 C s 101 -16.234675 4 C s
256 -14.858155 10 C s 160 -12.929785 6 C px
161 11.510520 6 C py 131 -11.207722 5 C px
132 10.556508 5 C py 257 -9.233579 10 C px
Vector 102 Occ=0.000000D+00 E= 3.361758D-01
MO Center= 5.1D-01, -9.6D-02, -4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.259218 6 C s 101 -12.446367 4 C s
198 12.391838 8 C s 130 -10.588870 5 C s
131 -10.593814 5 C px 161 8.130563 6 C py
103 -7.786564 4 C py 133 -6.636366 5 C pz
104 -6.509739 4 C pz 259 -6.154594 10 C pz
Vector 103 Occ=0.000000D+00 E= 3.389661D-01
MO Center= 1.9D-02, 7.9D-01, 5.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.172199 6 C s 101 -8.324248 4 C s
287 -8.293964 11 C py 45 -8.171370 2 N py
288 6.938144 11 C pz 103 6.120823 4 C py
132 6.059220 5 C py 161 -5.768522 6 C py
259 -5.790140 10 C pz 130 5.631596 5 C s
Vector 104 Occ=0.000000D+00 E= 3.396826D-01
MO Center= 1.1D+00, -8.9D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.074959 6 C s 259 -8.185990 10 C pz
104 -7.994825 4 C pz 101 -7.851890 4 C s
288 7.816184 11 C pz 201 7.446664 8 C pz
317 6.194822 12 N pz 199 5.741642 8 C px
161 5.131531 6 C py 198 -5.069899 8 C s
Vector 105 Occ=0.000000D+00 E= 3.497038D-01
MO Center= -1.6D-01, -5.1D-01, 8.4D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 44.746672 6 C s 101 -25.575801 4 C s
256 -15.635179 10 C s 257 -15.524493 10 C px
103 -10.517653 4 C py 131 -10.466015 5 C px
132 10.252602 5 C py 102 -9.494162 4 C px
104 -9.285095 4 C pz 315 8.788768 12 N px
Vector 106 Occ=0.000000D+00 E= 3.562495D-01
MO Center= 1.2D-02, -1.7D+00, 5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.440212 6 C s 101 -17.621128 4 C s
257 -15.982907 10 C px 256 -14.403794 10 C s
198 13.943639 8 C s 104 -11.273127 4 C pz
130 -10.918109 5 C s 131 -8.135550 5 C px
259 -8.016458 10 C pz 288 7.932525 11 C pz
Vector 107 Occ=0.000000D+00 E= 3.624707D-01
MO Center= -3.6D-02, -6.6D-01, -6.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 32.115010 10 C s 257 25.293503 10 C px
200 21.277093 8 C py 259 19.993883 10 C pz
198 -19.132519 8 C s 103 -17.764239 4 C py
101 -14.280583 4 C s 161 14.031640 6 C py
199 13.362348 8 C px 201 10.970954 8 C pz
Vector 108 Occ=0.000000D+00 E= 3.768915D-01
MO Center= 1.8D-01, 7.2D-01, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -14.011014 10 C s 43 13.880409 2 N s
101 11.843533 4 C s 257 -11.575511 10 C px
161 -11.387417 6 C py 200 -10.370015 8 C py
201 -7.862474 8 C pz 104 7.803166 4 C pz
133 7.766638 5 C pz 131 7.709939 5 C px
Vector 109 Occ=0.000000D+00 E= 3.807696D-01
MO Center= 2.0D-01, -9.5D-01, 4.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.787181 8 C s 101 21.152103 4 C s
256 -15.236858 10 C s 159 -13.230123 6 C s
130 -12.047124 5 C s 257 -11.809922 10 C px
104 11.735261 4 C pz 133 10.794580 5 C pz
131 9.639718 5 C px 102 9.046201 4 C px
Vector 110 Occ=0.000000D+00 E= 3.853633D-01
MO Center= -3.5D-02, -8.8D-01, 9.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -25.558551 12 N s 198 24.326942 8 C s
130 -17.488376 5 C s 43 17.399346 2 N s
200 15.728336 8 C py 372 11.155717 14 O s
258 -10.480189 10 C py 161 10.279672 6 C py
159 -9.794581 6 C s 132 9.464931 5 C py
Vector 111 Occ=0.000000D+00 E= 3.871079D-01
MO Center= -2.4D-01, -4.0D-01, -5.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.031255 4 C s 161 -13.330783 6 C py
131 11.614049 5 C px 133 10.577754 5 C pz
256 -10.545004 10 C s 200 -8.929828 8 C py
159 -8.560620 6 C s 199 -7.678042 8 C px
103 7.605695 4 C py 257 -7.454395 10 C px
Vector 112 Occ=0.000000D+00 E= 3.951054D-01
MO Center= 2.9D-01, -4.9D-02, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 23.034937 12 N s 198 20.425112 8 C s
130 -14.761399 5 C s 256 -11.601071 10 C s
259 -11.482911 10 C pz 343 -11.412254 13 O s
258 6.053685 10 C py 199 -5.579741 8 C px
317 5.226574 12 N pz 287 5.029407 11 C py
Vector 113 Occ=0.000000D+00 E= 4.021158D-01
MO Center= -3.4D-01, 8.3D-01, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.710845 2 N s 101 -14.454155 4 C s
14 -11.371068 1 O s 133 -9.043007 5 C pz
161 8.831858 6 C py 159 7.699840 6 C s
314 7.529604 12 N s 131 -7.440184 5 C px
287 -7.273366 11 C py 258 6.306953 10 C py
Vector 114 Occ=0.000000D+00 E= 4.163321D-01
MO Center= 1.4D-01, 6.5D-01, -1.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 45.572517 6 C s 43 29.091003 2 N s
101 -28.283279 4 C s 256 -27.167504 10 C s
314 26.232267 12 N s 200 -14.628597 8 C py
72 -11.713902 3 O s 259 -11.305339 10 C pz
103 -10.064175 4 C py 257 -9.385361 10 C px
Vector 115 Occ=0.000000D+00 E= 4.275116D-01
MO Center= 3.3D-01, 5.6D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.985683 6 C s 256 -10.721948 10 C s
101 -9.127414 4 C s 194 -8.016303 8 C s
257 -7.774901 10 C px 372 7.693117 14 O s
200 -6.316066 8 C py 72 -4.959447 3 O s
315 4.717140 12 N px 343 -4.429658 13 O s
Vector 116 Occ=0.000000D+00 E= 4.326460D-01
MO Center= 1.6D-01, -4.5D-01, 7.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.814942 6 C s 101 -18.451738 4 C s
131 -11.557829 5 C px 281 -9.651903 11 C s
103 -8.587991 4 C py 133 -8.530810 5 C pz
256 -8.182578 10 C s 198 7.550685 8 C s
372 -7.499056 14 O s 161 6.753079 6 C py
Vector 117 Occ=0.000000D+00 E= 4.423728D-01
MO Center= 1.3D-01, 5.4D-01, 5.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.795143 6 C s 198 7.724034 8 C s
281 7.701516 11 C s 126 7.100462 5 C s
155 -5.871723 6 C s 101 -5.211336 4 C s
343 4.506704 13 O s 288 4.283785 11 C pz
104 -4.153878 4 C pz 259 -4.044329 10 C pz
Vector 118 Occ=0.000000D+00 E= 4.712905D-01
MO Center= 4.0D-01, 6.7D-01, 4.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.648874 2 N s 252 13.627891 10 C s
256 11.352540 10 C s 198 -10.840119 8 C s
97 -9.217624 4 C s 257 8.986158 10 C px
14 -8.140675 1 O s 200 8.021493 8 C py
199 7.151916 8 C px 126 -6.529209 5 C s
Vector 119 Occ=0.000000D+00 E= 4.840419D-01
MO Center= -4.6D-02, 1.1D+00, -2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.843208 3 O s 14 -13.702988 1 O s
45 -12.067983 2 N py 198 10.894274 8 C s
101 10.036579 4 C s 103 9.339092 4 C py
314 -9.069211 12 N s 257 -8.615797 10 C px
46 -7.774376 2 N pz 252 -7.349811 10 C s
Vector 120 Occ=0.000000D+00 E= 4.891821D-01
MO Center= -1.6D-01, -2.7D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 18.227442 13 O s 159 -14.445966 6 C s
72 12.285669 3 O s 314 -12.135601 12 N s
317 -10.560156 12 N pz 372 -10.604274 14 O s
315 -10.264440 12 N px 43 -9.595375 2 N s
101 8.300447 4 C s 256 8.199533 10 C s
Vector 121 Occ=0.000000D+00 E= 5.011067D-01
MO Center= -1.8D-02, 6.9D-01, 4.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.204858 3 O s 45 -13.705815 2 N py
343 -13.559731 13 O s 103 13.138983 4 C py
14 -11.977587 1 O s 101 9.830409 4 C s
259 -9.574949 10 C pz 256 -9.493720 10 C s
372 9.471963 14 O s 317 8.852485 12 N pz
Vector 122 Occ=0.000000D+00 E= 5.043259D-01
MO Center= 2.0D-01, -7.8D-02, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.850930 6 C s 161 -8.248692 6 C py
198 -8.216661 8 C s 314 7.979780 12 N s
256 -7.902967 10 C s 372 -7.881482 14 O s
101 -6.454567 4 C s 43 5.866869 2 N s
200 -5.445225 8 C py 72 -5.411342 3 O s
Vector 123 Occ=0.000000D+00 E= 5.143693D-01
MO Center= -4.5D-01, -3.3D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.531530 6 C s 198 16.683392 8 C s
372 15.964363 14 O s 130 -14.046798 5 C s
101 -12.834159 4 C s 256 -11.461977 10 C s
131 -9.772340 5 C px 257 -9.362346 10 C px
317 9.289668 12 N pz 314 -9.038065 12 N s
Vector 124 Occ=0.000000D+00 E= 5.172402D-01
MO Center= 2.5D-01, 8.7D-01, 3.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.176147 6 C s 103 11.294870 4 C py
72 10.954325 3 O s 45 -10.034267 2 N py
101 9.968065 4 C s 343 -8.995604 13 O s
314 8.390181 12 N s 14 -7.754844 1 O s
259 -7.649182 10 C pz 198 7.487922 8 C s
Vector 125 Occ=0.000000D+00 E= 5.378501D-01
MO Center= 1.5D-02, 2.4D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.624404 10 C s 257 18.223245 10 C px
198 -16.591098 8 C s 159 -14.088200 6 C s
259 12.701178 10 C pz 343 10.656853 13 O s
126 -10.111954 5 C s 200 9.983191 8 C py
161 9.627076 6 C py 281 8.324865 11 C s
Vector 126 Occ=0.000000D+00 E= 5.406728D-01
MO Center= -3.0D-01, 8.6D-02, -1.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.630607 8 C s 159 -14.600340 6 C s
130 -13.013834 5 C s 14 -11.742311 1 O s
101 11.262536 4 C s 45 -10.427217 2 N py
281 9.522611 11 C s 155 9.461185 6 C s
43 9.007264 2 N s 72 7.740937 3 O s
Vector 127 Occ=0.000000D+00 E= 5.448842D-01
MO Center= 1.9D-01, 3.1D-01, 1.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.791590 2 N s 72 -8.945862 3 O s
198 -8.634820 8 C s 103 -7.043314 4 C py
372 -6.439030 14 O s 101 -6.314032 4 C s
314 6.047274 12 N s 252 -5.720238 10 C s
257 5.587086 10 C px 130 5.430385 5 C s
Vector 128 Occ=0.000000D+00 E= 5.563511D-01
MO Center= 3.4D-01, 4.8D-01, 2.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.031280 6 C s 97 11.663517 4 C s
43 -10.048664 2 N s 256 -8.955319 10 C s
161 -8.728645 6 C py 126 -8.458699 5 C s
257 -8.331928 10 C px 372 8.276268 14 O s
252 7.871713 10 C s 200 -6.653199 8 C py
Vector 129 Occ=0.000000D+00 E= 5.590514D-01
MO Center= -3.4D-01, -6.0D-02, -4.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 26.375411 8 C s 130 -21.462741 5 C s
43 13.932659 2 N s 161 13.182647 6 C py
343 -10.530957 13 O s 372 9.649300 14 O s
317 9.276573 12 N pz 14 -9.212189 1 O s
200 9.085504 8 C py 131 -7.449073 5 C px
Vector 130 Occ=0.000000D+00 E= 5.714123D-01
MO Center= 5.5D-01, 8.9D-01, 7.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.502447 10 C s 161 9.400279 6 C py
257 7.705263 10 C px 200 7.541421 8 C py
259 6.734788 10 C pz 199 6.497878 8 C px
133 -6.411303 5 C pz 287 -6.126343 11 C py
159 -5.618751 6 C s 160 -5.215623 6 C px
Vector 131 Occ=0.000000D+00 E= 5.876867D-01
MO Center= -1.9D-01, 8.0D-01, 2.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.286023 6 C s 43 11.942396 2 N s
256 -8.264048 10 C s 97 -6.882255 4 C s
103 -6.476025 4 C py 132 6.429819 5 C py
14 -6.127793 1 O s 257 -5.690654 10 C px
101 -5.083140 4 C s 252 -5.077200 10 C s
Vector 132 Occ=0.000000D+00 E= 5.927274D-01
MO Center= 8.0D-01, 1.2D-01, 4.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.627213 6 C s 101 -7.885158 4 C s
256 -6.545687 10 C s 200 -5.282350 8 C py
343 4.748082 13 O s 372 -3.945677 14 O s
162 -3.765634 6 C pz 315 -3.559197 12 N px
390 3.050037 15 H s 104 -2.914334 4 C pz
Vector 133 Occ=0.000000D+00 E= 6.052531D-01
MO Center= 4.1D-01, 4.2D-01, 6.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.425459 12 N s 194 9.335260 8 C s
132 -8.209656 5 C py 343 -8.160926 13 O s
126 -7.780723 5 C s 72 7.434632 3 O s
258 7.230713 10 C py 155 -6.927334 6 C s
159 -6.370445 6 C s 198 -6.358854 8 C s
Vector 134 Occ=0.000000D+00 E= 6.184081D-01
MO Center= 4.6D-01, 1.3D-01, 2.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.950570 6 C s 101 -10.914467 4 C s
194 10.961111 8 C s 314 10.726932 12 N s
43 10.283178 2 N s 256 -8.714042 10 C s
343 -6.371178 13 O s 155 -6.169737 6 C s
259 -6.116664 10 C pz 252 -5.564632 10 C s
Vector 135 Occ=0.000000D+00 E= 6.299948D-01
MO Center= 6.4D-01, 8.4D-01, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.490599 5 C s 314 -8.486350 12 N s
198 -7.977860 8 C s 160 5.821241 6 C px
343 5.649494 13 O s 259 4.378088 10 C pz
101 4.225533 4 C s 97 4.005100 4 C s
161 -3.884984 6 C py 317 -3.874742 12 N pz
Vector 136 Occ=0.000000D+00 E= 6.444043D-01
MO Center= 9.4D-01, 1.1D+00, 1.0D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.889862 6 C s 101 -16.411745 4 C s
132 10.423408 5 C py 160 -8.984169 6 C px
155 -8.671716 6 C s 162 -8.528242 6 C pz
256 -8.223697 10 C s 102 -7.841088 4 C px
103 -7.658109 4 C py 104 -7.357595 4 C pz
Vector 137 Occ=0.000000D+00 E= 6.555444D-01
MO Center= 1.3D-01, -1.2D-02, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.951575 12 N s 252 -8.979726 10 C s
256 -6.869348 10 C s 343 -6.685053 13 O s
132 -6.060286 5 C py 103 5.414383 4 C py
97 -4.907257 4 C s 131 4.331711 5 C px
254 4.054033 10 C py 259 -3.872528 10 C pz
Vector 138 Occ=0.000000D+00 E= 6.663493D-01
MO Center= 1.2D+00, 9.7D-02, 8.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.057139 8 C s 194 9.495882 8 C s
43 9.381104 2 N s 281 9.252267 11 C s
126 8.748234 5 C s 130 -7.990824 5 C s
159 -7.379854 6 C s 155 -6.763510 6 C s
101 6.439741 4 C s 227 -6.364717 9 O s
Vector 139 Occ=0.000000D+00 E= 6.748133D-01
MO Center= 1.9D-01, 9.5D-01, 1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.891972 4 C s 198 16.620804 8 C s
43 -15.057956 2 N s 130 -10.221036 5 C s
281 -8.753396 11 C s 287 6.687343 11 C py
155 -5.659886 6 C s 314 5.421768 12 N s
14 5.031348 1 O s 283 -4.661249 11 C py
Vector 140 Occ=0.000000D+00 E= 6.963772D-01
MO Center= 3.2D-01, 2.3D-01, 5.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.931480 8 C s 252 -10.687309 10 C s
281 9.470843 11 C s 161 -8.920447 6 C py
126 -8.701833 5 C s 198 -7.724533 8 C s
131 6.350668 5 C px 130 6.234457 5 C s
101 6.080287 4 C s 256 -5.523166 10 C s
Vector 141 Occ=0.000000D+00 E= 7.115053D-01
MO Center= 6.2D-02, 6.3D-01, 3.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.105036 6 C s 101 -16.379617 4 C s
194 -10.869864 8 C s 131 -8.501928 5 C px
97 8.176344 4 C s 126 -7.800123 5 C s
130 -7.357182 5 C s 160 -7.184994 6 C px
161 6.910983 6 C py 133 -6.756400 5 C pz
Vector 142 Occ=0.000000D+00 E= 7.155726D-01
MO Center= 1.0D-01, -2.1D-02, 4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.194161 5 C s 97 -11.791661 4 C s
252 -11.616823 10 C s 155 -9.227797 6 C s
101 -8.912765 4 C s 161 7.894360 6 C py
281 7.652622 11 C s 194 7.410394 8 C s
256 6.778613 10 C s 131 -6.251384 5 C px
Vector 143 Occ=0.000000D+00 E= 7.280522D-01
MO Center= 3.1D-01, 2.1D-01, 2.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.789703 10 C s 256 14.828833 10 C s
281 -11.089407 11 C s 198 -10.911329 8 C s
314 -10.511517 12 N s 159 -9.778073 6 C s
257 7.205202 10 C px 155 -6.563454 6 C s
259 6.521064 10 C pz 196 6.309647 8 C py
Vector 144 Occ=0.000000D+00 E= 7.458440D-01
MO Center= -3.4D-01, -6.5D-01, 1.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.415759 10 C s 198 -12.704543 8 C s
97 11.446477 4 C s 310 9.983617 12 N s
159 -9.641586 6 C s 257 9.065758 10 C px
281 -8.817773 11 C s 259 7.910625 10 C pz
130 7.564243 5 C s 314 -6.740882 12 N s
Vector 145 Occ=0.000000D+00 E= 7.525906D-01
MO Center= 1.4D-01, 8.8D-01, 8.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.768569 6 C s 39 -9.718223 2 N s
101 -8.433708 4 C s 198 7.129498 8 C s
155 -6.878655 6 C s 126 6.609947 5 C s
281 6.386112 11 C s 130 -5.853887 5 C s
310 -5.662085 12 N s 131 -5.219965 5 C px
Vector 146 Occ=0.000000D+00 E= 7.760805D-01
MO Center= 1.4D-01, 7.9D-02, 3.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.973824 8 C s 314 5.497514 12 N s
281 -5.190264 11 C s 310 -5.069345 12 N s
39 -4.863143 2 N s 227 -4.333087 9 O s
126 3.750555 5 C s 256 -2.734769 10 C s
128 -2.619685 5 C py 198 2.562856 8 C s
Vector 147 Occ=0.000000D+00 E= 7.790025D-01
MO Center= 4.8D-03, 3.7D-01, 3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 23.845852 11 C s 97 -14.378781 4 C s
155 -9.310203 6 C s 252 -9.165596 10 C s
257 8.238147 10 C px 99 6.901414 4 C py
159 -6.928127 6 C s 256 6.934808 10 C s
43 6.030113 2 N s 194 5.519548 8 C s
Vector 148 Occ=0.000000D+00 E= 7.965005D-01
MO Center= -1.2D-01, 9.6D-03, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.115963 10 C s 283 12.907283 11 C py
99 9.925832 4 C py 198 8.773014 8 C s
97 -7.873211 4 C s 253 -6.772605 10 C px
257 -5.277269 10 C px 282 -5.228526 11 C px
126 -5.124307 5 C s 196 -4.909515 8 C py
Vector 149 Occ=0.000000D+00 E= 8.068127D-01
MO Center= 8.0D-01, -9.4D-03, 4.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.298406 6 C s 198 9.946714 8 C s
97 -9.347888 4 C s 253 -9.314325 10 C px
101 -8.935399 4 C s 283 8.865744 11 C py
130 -8.794083 5 C s 195 -6.918287 8 C px
161 6.880662 6 C py 281 6.566075 11 C s
Vector 150 Occ=0.000000D+00 E= 8.364360D-01
MO Center= -7.1D-01, 1.9D+00, -1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.581295 6 C s 198 -7.910843 8 C s
101 -7.755491 4 C s 102 -6.653338 4 C px
130 4.968749 5 C s 44 4.343277 2 N px
43 3.755235 2 N s 161 -3.297308 6 C py
286 2.480046 11 C px 283 2.446612 11 C py
Vector 151 Occ=0.000000D+00 E= 8.460016D-01
MO Center= 2.3D-01, -9.1D-01, 3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.081105 4 C s 198 10.035467 8 C s
256 -9.413890 10 C s 257 -8.180095 10 C px
103 7.746144 4 C py 314 6.428673 12 N s
131 6.295392 5 C px 133 5.994209 5 C pz
200 -5.763785 8 C py 161 -5.728227 6 C py
Vector 152 Occ=0.000000D+00 E= 8.512529D-01
MO Center= 1.6D-01, -1.0D+00, 2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.791502 6 C s 198 -8.274598 8 C s
101 -7.429630 4 C s 252 -6.039221 10 C s
130 5.961092 5 C s 254 -5.329659 10 C py
196 4.663719 8 C py 227 4.665645 9 O s
104 -4.591538 4 C pz 281 4.498871 11 C s
Vector 153 Occ=0.000000D+00 E= 8.789245D-01
MO Center= -2.4D-01, -5.5D-01, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.212502 4 C s 39 -6.411800 2 N s
310 6.260252 12 N s 159 6.186997 6 C s
252 -6.199584 10 C s 314 -5.912595 12 N s
254 4.387428 10 C py 312 4.299076 12 N py
101 -4.114802 4 C s 281 -4.025939 11 C s
Vector 154 Occ=0.000000D+00 E= 8.836314D-01
MO Center= -5.0D-01, 1.2D+00, -6.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.226083 6 C s 43 14.324344 2 N s
101 -10.837257 4 C s 97 9.993458 4 C s
314 8.223604 12 N s 256 -7.623306 10 C s
14 -5.617416 1 O s 281 -5.482940 11 C s
126 -4.606026 5 C s 252 4.554668 10 C s
Vector 155 Occ=0.000000D+00 E= 8.938942D-01
MO Center= 3.9D-01, 1.2D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.377693 11 C s 97 -9.538022 4 C s
126 9.570735 5 C s 159 -9.263529 6 C s
314 -8.004369 12 N s 101 7.756297 4 C s
194 7.714224 8 C s 155 -7.429274 6 C s
160 4.456763 6 C px 128 -4.359489 5 C py
Vector 156 Occ=0.000000D+00 E= 9.054943D-01
MO Center= 2.5D-01, -2.4D-01, 3.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.878726 12 N s 159 5.834087 6 C s
155 -5.761688 6 C s 126 5.512304 5 C s
196 4.741203 8 C py 256 -4.404802 10 C s
39 -4.328208 2 N s 223 4.056293 9 O s
372 -3.786015 14 O s 343 -3.379022 13 O s
Vector 157 Occ=0.000000D+00 E= 9.413958D-01
MO Center= 2.1D-01, 6.9D-01, 4.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.342209 4 C s 39 -7.642355 2 N s
252 -6.444726 10 C s 283 -6.091408 11 C py
281 -5.610410 11 C s 310 5.430450 12 N s
43 -4.545359 2 N s 100 -3.912552 4 C pz
101 -3.278115 4 C s 129 2.770749 5 C pz
Vector 158 Occ=0.000000D+00 E= 9.591871D-01
MO Center= 5.2D-01, -2.2D-01, 6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 19.033352 6 C s 126 -17.285714 5 C s
252 17.039145 10 C s 281 -15.598242 11 C s
194 -10.021872 8 C s 97 9.695027 4 C s
128 7.727265 5 C py 156 -7.429806 6 C px
195 6.072330 8 C px 254 5.796134 10 C py
Vector 159 Occ=0.000000D+00 E= 9.742959D-01
MO Center= 3.6D-01, 8.5D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.042998 10 C s 155 5.920964 6 C s
126 -4.908862 5 C s 283 4.114844 11 C py
196 -3.670190 8 C py 72 -3.285332 3 O s
310 -3.141920 12 N s 194 -3.090582 8 C s
253 -2.948490 10 C px 257 2.833112 10 C px
Vector 160 Occ=0.000000D+00 E= 9.808097D-01
MO Center= 1.9D-01, -2.3D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -15.735295 11 C s 155 14.343443 6 C s
126 -11.813736 5 C s 252 11.299908 10 C s
39 9.357240 2 N s 254 8.470872 10 C py
159 8.178296 6 C s 194 -8.000763 8 C s
100 6.820713 4 C pz 128 6.818969 5 C py
Vector 161 Occ=0.000000D+00 E= 9.930689D-01
MO Center= 1.1D-01, 6.8D-01, 2.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.331577 6 C s 198 4.302159 8 C s
256 -4.158036 10 C s 253 -3.908849 10 C px
155 3.838376 6 C s 97 3.636218 4 C s
310 3.552636 12 N s 195 -3.090832 8 C px
259 -3.106061 10 C pz 343 -3.045230 13 O s
Vector 162 Occ=0.000000D+00 E= 1.034256D+00
MO Center= 3.8D-02, 7.1D-01, -2.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.613091 4 C pz 68 3.127594 3 O s
43 3.060554 2 N s 99 -2.872702 4 C py
281 -2.816879 11 C s 252 -2.766139 10 C s
41 -2.722038 2 N py 10 2.660498 1 O s
314 2.406665 12 N s 42 2.371748 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.045030D+00
MO Center= -5.0D-02, -1.7D+00, 6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.572840 12 N s 343 -5.220809 13 O s
281 4.331551 11 C s 126 4.023001 5 C s
372 -3.067174 14 O s 254 -2.772480 10 C py
312 -2.610173 12 N py 159 -2.554833 6 C s
342 2.560481 13 O pz 198 2.368400 8 C s
Vector 164 Occ=0.000000D+00 E= 1.055040D+00
MO Center= 3.5D-01, 2.4D-01, 1.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.494593 5 C s 155 -4.997635 6 C s
252 -4.848659 10 C s 198 -3.830975 8 C s
227 3.567272 9 O s 195 -3.417011 8 C px
100 -3.387724 4 C pz 156 2.771935 6 C px
256 2.648954 10 C s 223 2.571033 9 O s
Vector 165 Occ=0.000000D+00 E= 1.060049D+00
MO Center= -5.8D-01, 3.1D-01, -6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.478053 6 C s 256 -6.512105 10 C s
281 5.759060 11 C s 257 -5.073569 10 C px
200 -4.774569 8 C py 252 -3.885510 10 C s
198 3.714369 8 C s 101 -3.595296 4 C s
254 -3.476391 10 C py 43 -3.107206 2 N s
Vector 166 Occ=0.000000D+00 E= 1.070414D+00
MO Center= -3.1D-01, 7.2D-01, -5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.022571 10 C s 198 6.445651 8 C s
159 -5.623325 6 C s 101 5.158840 4 C s
194 5.144815 8 C s 253 -4.417276 10 C px
130 -4.093522 5 C s 97 -4.058762 4 C s
283 4.000647 11 C py 281 -3.659729 11 C s
Vector 167 Occ=0.000000D+00 E= 1.076629D+00
MO Center= -3.4D-01, 1.4D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.765198 4 C s 159 -11.991372 6 C s
133 9.002583 5 C pz 131 8.881422 5 C px
103 8.700802 4 C py 161 -8.636592 6 C py
281 -8.208344 11 C s 256 -7.804956 10 C s
252 7.483823 10 C s 314 6.595653 12 N s
Vector 168 Occ=0.000000D+00 E= 1.083349D+00
MO Center= -1.9D-01, 6.9D-02, 2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.685501 2 N s 159 9.333053 6 C s
72 -7.834442 3 O s 101 -6.966405 4 C s
314 4.980300 12 N s 97 4.944085 4 C s
39 4.867116 2 N s 343 -4.879333 13 O s
99 -4.315933 4 C py 310 3.694839 12 N s
Vector 169 Occ=0.000000D+00 E= 1.085587D+00
MO Center= 3.1D-01, 2.0D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.193550 2 N s 101 -6.570743 4 C s
159 6.249050 6 C s 281 -6.058461 11 C s
99 -4.699777 4 C py 72 -4.630499 3 O s
43 4.184059 2 N s 372 -4.031823 14 O s
131 -3.933365 5 C px 194 3.690657 8 C s
Vector 170 Occ=0.000000D+00 E= 1.092804D+00
MO Center= 1.1D-01, 3.0D-01, -3.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.368422 4 C s 281 -8.345150 11 C s
126 -7.086480 5 C s 159 -5.064995 6 C s
101 4.911060 4 C s 99 -4.523614 4 C py
155 4.124468 6 C s 43 -4.077685 2 N s
128 3.971858 5 C py 14 3.034961 1 O s
Vector 171 Occ=0.000000D+00 E= 1.098819D+00
MO Center= 4.1D-01, -2.9D-01, -7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.141261 10 C s 97 5.978876 4 C s
257 5.540759 10 C px 199 4.993894 8 C px
281 -4.965383 11 C s 161 4.903301 6 C py
259 4.622010 10 C pz 198 -4.482079 8 C s
99 -4.041764 4 C py 101 -3.677000 4 C s
Vector 172 Occ=0.000000D+00 E= 1.110606D+00
MO Center= 6.2D-01, -4.6D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.728179 8 C s 43 -8.706772 2 N s
14 7.093731 1 O s 252 -6.053119 10 C s
200 -6.006499 8 C py 101 5.202138 4 C s
198 -5.194023 8 C s 372 -5.115035 14 O s
103 4.648399 4 C py 130 4.527515 5 C s
Vector 173 Occ=0.000000D+00 E= 1.119407D+00
MO Center= -8.5D-01, 1.1D+00, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.597272 6 C s 101 -6.865073 4 C s
97 -6.012276 4 C s 281 5.253805 11 C s
198 -5.054339 8 C s 104 -4.235322 4 C pz
314 -4.099561 12 N s 131 -3.832197 5 C px
72 -3.425039 3 O s 310 -3.122972 12 N s
Vector 174 Occ=0.000000D+00 E= 1.120973D+00
MO Center= -1.1D-02, -5.0D-02, 9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.580355 6 C s 97 10.694939 4 C s
194 -9.698383 8 C s 198 8.077749 8 C s
101 -7.852237 4 C s 252 7.375529 10 C s
126 -6.720832 5 C s 130 -4.823753 5 C s
256 -4.534293 10 C s 131 -4.282637 5 C px
Vector 175 Occ=0.000000D+00 E= 1.132592D+00
MO Center= -2.5D-01, 2.6D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.468954 12 N s 126 -5.555573 5 C s
155 4.960314 6 C s 372 -4.831199 14 O s
194 -4.533796 8 C s 43 -4.471810 2 N s
343 -4.403626 13 O s 101 3.979449 4 C s
159 -3.900484 6 C s 161 -3.916336 6 C py
Vector 176 Occ=0.000000D+00 E= 1.145033D+00
MO Center= 7.8D-02, 6.3D-02, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.187289 8 C s 14 -9.593278 1 O s
194 8.078693 8 C s 281 7.714301 11 C s
343 -7.444266 13 O s 256 -6.568806 10 C s
97 -6.345084 4 C s 101 6.044473 4 C s
130 -5.736250 5 C s 372 5.100202 14 O s
Vector 177 Occ=0.000000D+00 E= 1.152142D+00
MO Center= 2.4D-01, -7.7D-01, 7.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.731500 5 C s 252 -8.165179 10 C s
72 4.745507 3 O s 101 -4.604873 4 C s
194 4.246501 8 C s 128 -3.982680 5 C py
159 3.809639 6 C s 14 -3.308517 1 O s
133 -2.984240 5 C pz 254 -2.771820 10 C py
Vector 178 Occ=0.000000D+00 E= 1.157917D+00
MO Center= -3.4D-01, -4.9D-01, 6.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -9.641514 8 C s 372 -9.177755 14 O s
130 8.923593 5 C s 281 8.765678 11 C s
343 8.641712 13 O s 14 -7.396377 1 O s
161 -5.813864 6 C py 126 -5.720900 5 C s
315 -5.602167 12 N px 317 -5.563609 12 N pz
Vector 179 Occ=0.000000D+00 E= 1.163516D+00
MO Center= -2.5D-01, 5.4D-01, -2.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.719363 6 C s 126 9.943089 5 C s
198 9.131067 8 C s 43 7.581194 2 N s
130 -6.824048 5 C s 281 -6.239821 11 C s
101 6.149665 4 C s 72 -5.951677 3 O s
97 -5.682488 4 C s 372 -4.929687 14 O s
Vector 180 Occ=0.000000D+00 E= 1.175540D+00
MO Center= -5.8D-02, -1.0D+00, 2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.681327 4 C s 159 -14.298687 6 C s
198 12.591688 8 C s 314 -12.511209 12 N s
252 -7.616908 10 C s 130 -6.682296 5 C s
343 6.457336 13 O s 43 -6.187911 2 N s
133 5.487833 5 C pz 281 4.847176 11 C s
Vector 181 Occ=0.000000D+00 E= 1.178393D+00
MO Center= -2.2D-01, 1.2D+00, -3.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.882394 2 N s 159 11.136395 6 C s
72 -9.384501 3 O s 101 -8.637816 4 C s
130 -7.574820 5 C s 126 -7.405241 5 C s
103 -7.343358 4 C py 194 -7.329576 8 C s
97 7.085929 4 C s 198 6.422050 8 C s
Vector 182 Occ=0.000000D+00 E= 1.189823D+00
MO Center= 4.4D-01, -8.9D-01, 3.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -7.491107 10 C s 257 -7.164228 10 C px
159 6.996341 6 C s 126 -5.354413 5 C s
198 4.937035 8 C s 201 -4.792040 8 C pz
14 -4.455619 1 O s 200 -4.410126 8 C py
45 -3.817774 2 N py 314 -3.620911 12 N s
Vector 183 Occ=0.000000D+00 E= 1.203540D+00
MO Center= 1.2D+00, -6.2D-01, 7.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.173500 6 C s 256 -14.427962 10 C s
200 -10.323336 8 C py 257 -9.209978 10 C px
201 -6.091942 8 C pz 199 -5.596970 8 C px
161 -5.372103 6 C py 101 -5.208972 4 C s
72 -4.982714 3 O s 155 -4.994817 6 C s
Vector 184 Occ=0.000000D+00 E= 1.208074D+00
MO Center= 7.0D-02, -4.5D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.656414 12 N s 252 11.305510 10 C s
256 -11.124428 10 C s 194 -8.404036 8 C s
200 -8.131546 8 C py 101 7.727023 4 C s
155 7.455031 6 C s 257 -7.146540 10 C px
368 6.893468 14 O s 259 -6.756197 10 C pz
Vector 185 Occ=0.000000D+00 E= 1.210474D+00
MO Center= 4.9D-01, 5.1D-02, 5.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.905046 8 C s 281 9.638012 11 C s
256 7.413115 10 C s 198 -7.000365 8 C s
126 -6.722777 5 C s 99 6.335611 4 C py
223 -6.030293 9 O s 257 5.730617 10 C px
97 -5.470622 4 C s 200 5.247297 8 C py
Vector 186 Occ=0.000000D+00 E= 1.217081D+00
MO Center= 3.0D-02, 6.4D-01, -8.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -10.580382 8 C s 97 10.094227 4 C s
155 8.451502 6 C s 256 6.602633 10 C s
159 -6.468360 6 C s 257 5.632917 10 C px
200 5.381281 8 C py 14 4.773267 1 O s
161 4.727465 6 C py 130 -4.230596 5 C s
Vector 187 Occ=0.000000D+00 E= 1.230800D+00
MO Center= 3.0D-02, 8.3D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.678354 4 C s 159 8.528329 6 C s
198 8.048465 8 C s 281 -6.761964 11 C s
256 -6.262515 10 C s 126 5.874981 5 C s
283 -4.832209 11 C py 72 -4.462483 3 O s
130 -4.401217 5 C s 194 -4.188614 8 C s
Vector 188 Occ=0.000000D+00 E= 1.235940D+00
MO Center= 1.5D-01, -1.2D-01, 3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.735429 1 O s 45 6.081616 2 N py
198 -5.968791 8 C s 72 -5.467014 3 O s
195 5.154772 8 C px 256 5.167913 10 C s
314 -5.174792 12 N s 252 4.903031 10 C s
223 -4.778600 9 O s 155 4.607385 6 C s
Vector 189 Occ=0.000000D+00 E= 1.247563D+00
MO Center= -1.4D-01, 3.3D-02, 2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.462608 8 C s 159 -12.923822 6 C s
72 11.032989 3 O s 283 10.243083 11 C py
130 -9.959598 5 C s 314 -9.231240 12 N s
161 9.091543 6 C py 194 -8.925887 8 C s
252 8.876396 10 C s 14 -8.783133 1 O s
Vector 190 Occ=0.000000D+00 E= 1.260341D+00
MO Center= 8.7D-02, 5.2D-01, 4.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.094807 5 C s 155 -16.266939 6 C s
281 14.084685 11 C s 43 -12.612290 2 N s
252 -8.834999 10 C s 128 -5.780895 5 C py
14 5.639530 1 O s 198 4.627178 8 C s
194 4.115976 8 C s 72 4.073672 3 O s
Vector 191 Occ=0.000000D+00 E= 1.272154D+00
MO Center= 8.4D-03, 3.1D-01, 1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.085000 13 O s 194 -7.167977 8 C s
126 -7.030027 5 C s 155 5.928858 6 C s
198 -5.940500 8 C s 14 5.869451 1 O s
372 -5.860154 14 O s 43 -5.292701 2 N s
252 5.207377 10 C s 317 -4.664047 12 N pz
Vector 192 Occ=0.000000D+00 E= 1.282263D+00
MO Center= -7.8D-01, -8.4D-01, -5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.672925 14 O s 343 -13.141410 13 O s
317 10.612101 12 N pz 315 9.858844 12 N px
10 -9.547594 1 O s 159 8.891022 6 C s
368 -8.281196 14 O s 14 8.185700 1 O s
259 -8.217908 10 C pz 256 -7.869038 10 C s
Vector 193 Occ=0.000000D+00 E= 1.294267D+00
MO Center= -7.0D-02, 1.3D+00, -3.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 17.274539 10 C s 72 -13.178608 3 O s
45 9.005866 2 N py 68 8.942720 3 O s
14 7.677469 1 O s 103 -7.107347 4 C py
343 6.846495 13 O s 314 -6.687036 12 N s
97 6.464915 4 C s 281 -6.127580 11 C s
Vector 194 Occ=0.000000D+00 E= 1.297216D+00
MO Center= -1.2D-01, -7.4D-01, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.089669 12 N s 43 9.290399 2 N s
343 -7.545497 13 O s 159 7.277687 6 C s
256 -6.291220 10 C s 339 6.005814 13 O s
101 -5.355861 4 C s 310 -4.881941 12 N s
259 -4.636327 10 C pz 68 4.371846 3 O s
Vector 195 Occ=0.000000D+00 E= 1.312150D+00
MO Center= 1.6D-01, -1.1D-01, 9.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 20.177675 11 C s 97 -16.873186 4 C s
252 -15.906120 10 C s 155 -13.240347 6 C s
72 -10.644787 3 O s 195 -10.490030 8 C px
126 10.328975 5 C s 314 9.107719 12 N s
223 8.976364 9 O s 343 -8.502376 13 O s
Vector 196 Occ=0.000000D+00 E= 1.323682D+00
MO Center= 1.2D-01, 4.6D-01, 3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.890771 6 C s 155 -8.668573 6 C s
101 -8.075007 4 C s 43 7.818048 2 N s
314 7.603331 12 N s 281 -6.487667 11 C s
72 -6.340076 3 O s 194 5.977594 8 C s
97 -5.774756 4 C s 256 -4.673428 10 C s
Vector 197 Occ=0.000000D+00 E= 1.334436D+00
MO Center= -1.4D-01, -5.5D-01, 1.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.052626 8 C s 126 13.663336 5 C s
97 -12.247471 4 C s 130 -11.953978 5 C s
252 10.880328 10 C s 372 10.635118 14 O s
43 10.184739 2 N s 256 -9.103520 10 C s
159 8.770113 6 C s 343 -8.551278 13 O s
Vector 198 Occ=0.000000D+00 E= 1.339489D+00
MO Center= 3.8D-01, 5.3D-01, 3.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.892778 11 C s 126 -7.850123 5 C s
194 -6.683253 8 C s 372 5.826128 14 O s
198 5.682331 8 C s 223 5.339162 9 O s
343 -4.268582 13 O s 196 4.040394 8 C py
317 3.985090 12 N pz 259 -3.905087 10 C pz
Vector 199 Occ=0.000000D+00 E= 1.344319D+00
MO Center= 1.9D-01, 5.0D-01, 2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 11.875250 13 O s 256 10.978644 10 C s
72 -10.355871 3 O s 101 -9.720102 4 C s
103 -9.307142 4 C py 257 9.161505 10 C px
161 8.654688 6 C py 259 8.480286 10 C pz
372 -7.958302 14 O s 194 -7.848221 8 C s
Vector 200 Occ=0.000000D+00 E= 1.366095D+00
MO Center= 9.5D-03, 1.5D-01, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -20.908623 11 C s 97 19.635910 4 C s
314 9.135243 12 N s 99 -9.086891 4 C py
283 -7.171572 11 C py 343 -6.562098 13 O s
198 5.377842 8 C s 252 5.300612 10 C s
161 5.055868 6 C py 339 5.065967 13 O s
Vector 201 Occ=0.000000D+00 E= 1.376650D+00
MO Center= 1.4D-01, 4.6D-01, 1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.584594 6 C s 97 -9.699733 4 C s
101 7.142261 4 C s 159 -7.046168 6 C s
100 -5.866411 4 C pz 127 -5.615176 5 C px
129 -4.528769 5 C pz 314 -4.341699 12 N s
98 -4.254276 4 C px 194 -4.083451 8 C s
Vector 202 Occ=0.000000D+00 E= 1.384236D+00
MO Center= 5.4D-01, -4.2D-01, 3.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.671378 6 C s 97 12.336235 4 C s
126 -10.361679 5 C s 196 -7.145532 8 C py
43 -5.389424 2 N s 72 4.772882 3 O s
128 4.297021 5 C py 157 -4.195464 6 C py
259 -3.605403 10 C pz 158 -3.527611 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.405110D+00
MO Center= 9.3D-02, 5.0D-01, 8.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.593640 4 C s 281 -10.150729 11 C s
159 9.881773 6 C s 314 6.140686 12 N s
253 -6.007912 10 C px 283 5.992309 11 C py
157 -5.567483 6 C py 43 -5.515189 2 N s
256 -5.039874 10 C s 101 -4.971195 4 C s
Vector 204 Occ=0.000000D+00 E= 1.421506D+00
MO Center= 6.3D-01, 2.3D-01, 4.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.976429 6 C s 194 -11.402743 8 C s
196 -8.430895 8 C py 281 8.292313 11 C s
198 6.310842 8 C s 126 -6.050194 5 C s
43 5.896836 2 N s 223 -5.679030 9 O s
157 -5.462195 6 C py 256 -5.412859 10 C s
Vector 205 Occ=0.000000D+00 E= 1.448218D+00
MO Center= 3.1D-01, 1.5D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 24.505768 10 C s 281 -18.724098 11 C s
194 -13.608014 8 C s 97 11.044043 4 C s
126 -8.713038 5 C s 155 6.731385 6 C s
159 6.736771 6 C s 132 4.394550 5 C py
282 -4.168772 11 C px 310 -4.154461 12 N s
Vector 206 Occ=0.000000D+00 E= 1.462988D+00
MO Center= 2.0D-01, 4.1D-01, 2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.658097 6 C s 97 11.384168 4 C s
159 -8.175549 6 C s 281 -7.114762 11 C s
101 6.766408 4 C s 126 -6.124209 5 C s
314 -5.333459 12 N s 310 4.622815 12 N s
252 3.881863 10 C s 39 -3.831594 2 N s
Vector 207 Occ=0.000000D+00 E= 1.474474D+00
MO Center= -4.5D-01, 5.8D-01, -6.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.633480 6 C s 97 7.860492 4 C s
101 -7.754093 4 C s 39 -5.906831 2 N s
314 -5.558874 12 N s 343 4.957880 13 O s
103 -4.845840 4 C py 194 -4.269906 8 C s
281 -4.122151 11 C s 131 -3.810864 5 C px
Vector 208 Occ=0.000000D+00 E= 1.490879D+00
MO Center= 1.6D-01, 5.9D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -18.190197 11 C s 97 17.105078 4 C s
252 14.955082 10 C s 155 14.300552 6 C s
126 -12.978174 5 C s 194 -11.338504 8 C s
43 -7.427782 2 N s 99 -5.760590 4 C py
195 5.489712 8 C px 223 -5.367299 9 O s
Vector 209 Occ=0.000000D+00 E= 1.499036D+00
MO Center= 3.3D-02, 6.9D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 6.643789 11 C py 99 6.133373 4 C py
97 -5.945454 4 C s 252 4.341380 10 C s
253 -4.324208 10 C px 126 -4.281146 5 C s
161 4.202137 6 C py 132 -3.894032 5 C py
310 -3.718656 12 N s 156 3.178050 6 C px
Vector 210 Occ=0.000000D+00 E= 1.511909D+00
MO Center= -5.4D-01, 4.7D-01, -5.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 14.726300 11 C s 97 -7.408872 4 C s
252 -6.690381 10 C s 99 3.737727 4 C py
198 3.329367 8 C s 43 2.947749 2 N s
130 -2.948800 5 C s 39 2.804480 2 N s
100 2.816606 4 C pz 157 -2.486375 6 C py
Vector 211 Occ=0.000000D+00 E= 1.527379D+00
MO Center= -1.9D-02, 6.4D-02, 6.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.037146 5 C s 155 -8.054370 6 C s
97 -6.384214 4 C s 223 6.178887 9 O s
198 5.934317 8 C s 195 -4.024388 8 C px
130 -3.937610 5 C s 132 3.529403 5 C py
43 3.313579 2 N s 103 -3.146300 4 C py
Vector 212 Occ=0.000000D+00 E= 1.546951D+00
MO Center= -2.8D-01, -8.7D-01, 2.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.389124 4 C s 159 -9.028048 6 C s
283 -8.999075 11 C py 155 7.222060 6 C s
99 -6.326324 4 C py 198 -5.941464 8 C s
39 -5.155643 2 N s 100 -4.875022 4 C pz
253 4.854043 10 C px 101 4.769756 4 C s
Vector 213 Occ=0.000000D+00 E= 1.579586D+00
MO Center= 4.8D-01, 7.1D-01, 6.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.233671 5 C s 198 6.296090 8 C s
314 -3.814165 12 N s 101 3.359284 4 C s
281 3.133882 11 C s 257 -2.921757 10 C px
132 2.847101 5 C py 390 -2.755886 15 H s
194 2.722159 8 C s 160 2.663662 6 C px
Vector 214 Occ=0.000000D+00 E= 1.599193D+00
MO Center= 5.1D-01, -1.6D-01, 5.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.795902 6 C s 194 -10.849816 8 C s
126 -9.716307 5 C s 196 -4.704854 8 C py
39 4.150833 2 N s 254 4.026698 10 C py
157 -4.005420 6 C py 281 -3.589315 11 C s
160 -2.938184 6 C px 101 -2.910466 4 C s
Vector 215 Occ=0.000000D+00 E= 1.622685D+00
MO Center= 1.2D-01, 7.9D-01, 2.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.487494 6 C s 281 -6.096341 11 C s
252 5.797934 10 C s 256 -3.906281 10 C s
254 3.611307 10 C py 101 -3.523909 4 C s
310 3.500280 12 N s 194 -3.396449 8 C s
223 -3.280456 9 O s 257 -3.268196 10 C px
Vector 216 Occ=0.000000D+00 E= 1.669604D+00
MO Center= -5.3D-01, 7.2D-01, -6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.427453 2 N s 194 3.373660 8 C s
198 -3.023282 8 C s 159 2.878656 6 C s
41 -2.570016 2 N py 254 -2.463562 10 C py
100 2.439903 4 C pz 103 -2.405258 4 C py
101 -2.287252 4 C s 130 2.202795 5 C s
Vector 217 Occ=0.000000D+00 E= 1.679484D+00
MO Center= 1.2D+00, -3.9D-01, 7.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.677489 6 C s 200 -3.970262 8 C py
256 -3.760339 10 C s 257 -3.287541 10 C px
253 3.092850 10 C px 281 -2.989219 11 C s
314 -2.945424 12 N s 198 -2.864356 8 C s
39 2.837509 2 N s 170 -2.753002 6 C dxy
Vector 218 Occ=0.000000D+00 E= 1.697351D+00
MO Center= 2.7D-01, -5.5D-01, 2.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 12.323431 11 C s 310 -9.842598 12 N s
155 -9.117522 6 C s 126 8.846782 5 C s
39 -8.207692 2 N s 254 -7.338851 10 C py
194 7.190184 8 C s 312 -5.337371 12 N py
100 -4.030907 4 C pz 99 4.001461 4 C py
Vector 219 Occ=0.000000D+00 E= 1.703030D+00
MO Center= 1.4D-01, 2.8D-01, -5.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.260441 2 N pz 159 3.093231 6 C s
99 -2.939092 4 C py 281 -2.913198 11 C s
101 -2.877283 4 C s 39 2.707641 2 N s
103 -2.629390 4 C py 155 2.597315 6 C s
310 -2.351171 12 N s 131 -2.306912 5 C px
Vector 220 Occ=0.000000D+00 E= 1.729507D+00
MO Center= -1.5D-01, -8.4D-01, 1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.190774 11 C py 99 5.907025 4 C py
97 -4.966115 4 C s 281 3.996124 11 C s
196 -3.970481 8 C py 198 -3.629695 8 C s
253 -3.263380 10 C px 223 -3.097973 9 O s
310 -3.037870 12 N s 252 2.786679 10 C s
Vector 221 Occ=0.000000D+00 E= 1.754104D+00
MO Center= 3.1D-01, -3.0D-01, 1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.066897 6 C s 101 -3.892323 4 C s
310 3.478457 12 N s 41 -3.451162 2 N py
100 3.227796 4 C pz 194 -3.184098 8 C s
103 -3.007482 4 C py 126 -2.730211 5 C s
252 2.503123 10 C s 68 2.052578 3 O s
Vector 222 Occ=0.000000D+00 E= 1.791285D+00
MO Center= 1.2D-01, -1.4D+00, 5.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.857726 12 N s 368 -3.833850 14 O s
313 -3.647383 12 N pz 311 -3.627600 12 N px
252 3.218683 10 C s 339 3.195668 13 O s
39 2.935448 2 N s 281 -2.810586 11 C s
43 -2.793212 2 N s 314 -2.650924 12 N s
Vector 223 Occ=0.000000D+00 E= 1.806511D+00
MO Center= -5.3D-01, 9.1D-01, -4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.061929 1 O s 42 4.024890 2 N pz
99 -3.754077 4 C py 43 3.456676 2 N s
281 -3.360903 11 C s 126 -3.338313 5 C s
155 3.082524 6 C s 41 2.857424 2 N py
68 -2.632750 3 O s 40 2.360406 2 N px
Vector 224 Occ=0.000000D+00 E= 1.821804D+00
MO Center= -5.8D-01, 5.4D-01, -7.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.365871 2 N py 68 -4.091232 3 O s
252 3.720712 10 C s 43 -3.166787 2 N s
42 2.893011 2 N pz 10 2.811363 1 O s
101 2.339706 4 C s 14 2.143742 1 O s
159 -2.057079 6 C s 100 -2.038029 4 C pz
Vector 225 Occ=0.000000D+00 E= 1.838744D+00
MO Center= -2.2D-01, 9.7D-01, -2.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.573793 12 N s 256 -5.855931 10 C s
126 -5.165556 5 C s 310 -5.064079 12 N s
97 -3.964240 4 C s 155 3.836430 6 C s
39 3.313595 2 N s 198 3.285590 8 C s
142 -2.883162 5 C dxz 257 -2.811354 10 C px
Vector 226 Occ=0.000000D+00 E= 1.845392D+00
MO Center= -2.6D-01, -2.3D-01, -1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.206821 2 N s 43 -7.162333 2 N s
159 -6.417748 6 C s 310 6.197404 12 N s
314 -6.093616 12 N s 256 5.567286 10 C s
101 4.042292 4 C s 283 3.921594 11 C py
97 -3.601927 4 C s 198 -3.356186 8 C s
Vector 227 Occ=0.000000D+00 E= 1.876468D+00
MO Center= 1.1D-01, 7.4D-02, 4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.257681 2 N s 310 -5.396035 12 N s
155 -3.865314 6 C s 43 -2.957465 2 N s
194 -2.843225 8 C s 339 2.842498 13 O s
172 -2.804614 6 C dyy 159 -2.772158 6 C s
314 2.721286 12 N s 142 2.618574 5 C dxz
Vector 228 Occ=0.000000D+00 E= 1.883440D+00
MO Center= -5.5D-01, 1.6D-01, -2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -6.453440 12 N s 99 6.173503 4 C py
283 6.126847 11 C py 97 -5.605481 4 C s
281 5.140136 11 C s 314 5.015568 12 N s
159 4.615143 6 C s 256 -4.257755 10 C s
155 -3.668811 6 C s 39 -2.686794 2 N s
Vector 229 Occ=0.000000D+00 E= 1.898816D+00
MO Center= 7.8D-02, -4.8D-01, 4.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 5.220781 11 C py 310 4.515988 12 N s
97 -4.489574 4 C s 252 3.781981 10 C s
198 -3.513082 8 C s 99 3.051976 4 C py
130 2.727841 5 C s 115 2.368665 4 C dyz
372 -2.238558 14 O s 253 -2.200598 10 C px
Vector 230 Occ=0.000000D+00 E= 1.910842D+00
MO Center= 1.8D-01, 3.6D-02, -1.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.150649 2 N s 310 -5.394155 12 N s
256 -4.889960 10 C s 314 4.717406 12 N s
161 -3.619821 6 C py 257 -3.601970 10 C px
43 -3.171503 2 N s 200 -3.162447 8 C py
223 2.877769 9 O s 101 2.699254 4 C s
Vector 231 Occ=0.000000D+00 E= 1.938777D+00
MO Center= -1.9D-01, 7.6D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.096440 2 N s 97 -5.283653 4 C s
314 -4.907257 12 N s 115 -3.502356 4 C dyz
252 3.488932 10 C s 310 3.464891 12 N s
389 3.225318 15 H s 112 -2.936448 4 C dxy
144 -2.932265 5 C dyz 256 2.914895 10 C s
Vector 232 Occ=0.000000D+00 E= 1.957899D+00
MO Center= -5.9D-02, 8.7D-02, 1.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.788033 4 C s 283 -7.688629 11 C py
99 -5.771935 4 C py 281 -4.192970 11 C s
253 3.941874 10 C px 43 -3.463355 2 N s
155 3.314233 6 C s 143 3.286170 5 C dyy
389 -2.864075 15 H s 126 -2.782809 5 C s
Vector 233 Occ=0.000000D+00 E= 2.076507D+00
MO Center= 4.9D-01, -1.3D+00, 6.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.539334 12 N s 198 -3.666362 8 C s
298 3.393162 11 C dyy 194 -2.831668 8 C s
253 2.691694 10 C px 130 2.485128 5 C s
248 -2.465206 10 C s 266 -2.396767 10 C dxx
211 2.277852 8 C dyy 223 -2.277980 9 O s
Vector 234 Occ=0.000000D+00 E= 2.088969D+00
MO Center= 6.2D-01, 2.0D-02, 2.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.743277 2 N s 122 3.859504 5 C s
298 3.707339 11 C dyy 143 3.528939 5 C dyy
151 -3.331130 6 C s 93 -3.122281 4 C s
169 -3.129711 6 C dxx 176 2.797308 7 H s
389 -2.805347 15 H s 172 -2.467265 6 C dyy
Vector 235 Occ=0.000000D+00 E= 2.099842D+00
MO Center= -6.4D-01, 1.4D+00, -1.0D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.745523 11 C s 252 -6.557958 10 C s
126 5.991239 5 C s 97 -5.214841 4 C s
194 4.523014 8 C s 155 -4.037362 6 C s
310 -3.423164 12 N s 198 3.071243 8 C s
254 -3.042097 10 C py 176 -2.754984 7 H s
Vector 236 Occ=0.000000D+00 E= 2.123306D+00
MO Center= 5.5D-03, -1.5D+00, 3.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.764041 10 C s 281 -4.038318 11 C s
254 3.114360 10 C py 194 -3.055030 8 C s
126 -2.451099 5 C s 155 2.190253 6 C s
97 2.159974 4 C s 39 2.014065 2 N s
314 1.923682 12 N s 198 1.892987 8 C s
Vector 237 Occ=0.000000D+00 E= 2.214459D+00
MO Center= -3.7D-01, -1.6D-01, -1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 8.182653 10 C s 198 -7.376148 8 C s
257 5.239042 10 C px 143 4.725382 5 C dyy
389 -4.666136 15 H s 310 4.549064 12 N s
259 4.171719 10 C pz 130 3.654570 5 C s
287 -3.443955 11 C py 200 3.374546 8 C py
Vector 238 Occ=0.000000D+00 E= 2.243396D+00
MO Center= -8.4D-02, 2.1D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 6.441116 7 H s 143 6.193858 5 C dyy
389 -5.500715 15 H s 171 -5.279274 6 C dxz
151 -4.761054 6 C s 281 4.742875 11 C s
122 4.466410 5 C s 169 -4.298471 6 C dxx
310 -4.025022 12 N s 174 -3.418774 6 C dzz
Vector 239 Occ=0.000000D+00 E= 2.290177D+00
MO Center= -4.1D-01, 1.5D-01, -3.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.728598 7 H s 314 -3.543575 12 N s
389 -3.477240 15 H s 155 3.407765 6 C s
143 3.310108 5 C dyy 171 -3.114001 6 C dxz
126 -2.930292 5 C s 169 -2.540623 6 C dxx
151 -2.333474 6 C s 194 -2.276364 8 C s
Vector 240 Occ=0.000000D+00 E= 2.313009D+00
MO Center= -4.5D-01, -1.2D-01, -2.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.891390 2 N s 143 -2.460598 5 C dyy
122 -2.270981 5 C s 114 2.225712 4 C dyy
298 -2.230291 11 C dyy 93 2.212029 4 C s
248 2.126281 10 C s 151 2.113439 6 C s
296 2.078119 11 C dxy 389 2.068329 15 H s
Vector 241 Occ=0.000000D+00 E= 2.381151D+00
MO Center= 1.5D-01, -8.3D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -3.753461 12 N s 298 3.648688 11 C dyy
195 -3.339347 8 C px 283 3.248768 11 C py
159 3.150886 6 C s 97 -3.045605 4 C s
266 -2.980516 10 C dxx 99 2.960171 4 C py
281 2.924588 11 C s 93 -2.378638 4 C s
Vector 242 Occ=0.000000D+00 E= 2.426230D+00
MO Center= 2.5D-01, -1.7D-01, 2.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.888411 6 C s 176 6.040820 7 H s
389 -5.389753 15 H s 170 -5.059071 6 C dxy
298 -5.024013 11 C dyy 126 -4.734470 5 C s
171 -4.692547 6 C dxz 209 -4.641179 8 C dxy
39 4.569624 2 N s 143 4.392599 5 C dyy
Vector 243 Occ=0.000000D+00 E= 2.495755D+00
MO Center= -2.5D-01, -1.4D+00, 2.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.138812 12 N s 314 -5.761601 12 N s
368 -5.156708 14 O s 339 -5.082945 13 O s
223 -3.748629 9 O s 68 -3.404844 3 O s
194 2.555681 8 C s 252 2.443035 10 C s
39 2.349560 2 N s 312 -2.348991 12 N py
Vector 244 Occ=0.000000D+00 E= 2.509790D+00
MO Center= -5.8D-01, 1.6D+00, -1.0D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.470212 2 N s 68 -6.762116 3 O s
10 -4.832371 1 O s 310 -4.211796 12 N s
281 3.935451 11 C s 97 -3.838802 4 C s
70 3.579897 3 O py 101 -3.562073 4 C s
43 -3.312501 2 N s 159 3.299900 6 C s
Vector 245 Occ=0.000000D+00 E= 2.521352D+00
MO Center= 4.3D-02, 8.3D-01, -2.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.519538 7 H s 143 2.967831 5 C dyy
389 -2.927103 15 H s 170 -2.777287 6 C dxy
209 -2.752635 8 C dxy 252 -2.713824 10 C s
171 -2.661385 6 C dxz 113 -2.602904 4 C dxz
39 2.556836 2 N s 126 2.518560 5 C s
Vector 246 Occ=0.000000D+00 E= 2.536449D+00
MO Center= 6.1D-01, -9.8D-01, 4.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -5.435953 14 O s 159 5.169143 6 C s
256 -5.152938 10 C s 223 4.670690 9 O s
155 -4.324987 6 C s 209 3.982943 8 C dxy
257 -3.528234 10 C px 200 -3.254215 8 C py
281 -3.035652 11 C s 170 3.003864 6 C dxy
Vector 247 Occ=0.000000D+00 E= 2.560043D+00
MO Center= 2.6D-01, -1.2D+00, 3.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.195140 13 O s 223 -6.402450 9 O s
10 5.037716 1 O s 313 -4.767784 12 N pz
281 -4.730875 11 C s 195 4.317137 8 C px
155 4.261649 6 C s 97 3.904970 4 C s
368 -3.911942 14 O s 252 3.835616 10 C s
Vector 248 Occ=0.000000D+00 E= 2.571599D+00
MO Center= -7.4D-01, 1.0D+00, -1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.322792 1 O s 159 6.654188 6 C s
68 -6.132543 3 O s 41 5.849510 2 N py
101 -4.611069 4 C s 42 4.276258 2 N pz
339 -3.679296 13 O s 13 3.543842 1 O pz
99 -3.494957 4 C py 72 -3.328101 3 O s
Vector 249 Occ=0.000000D+00 E= 2.598154D+00
MO Center= 6.6D-01, -1.3D+00, 4.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.436182 9 O s 159 -6.509095 6 C s
368 -3.870924 14 O s 256 3.730455 10 C s
194 -3.531942 8 C s 101 3.381303 4 C s
190 -3.349849 8 C s 252 -3.075549 10 C s
200 3.049403 8 C py 310 2.932784 12 N s
Vector 250 Occ=0.000000D+00 E= 2.681820D+00
MO Center= -1.9D-01, -1.6D+00, 4.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.352442 12 N s 97 3.386049 4 C s
281 -3.171727 11 C s 343 -2.903253 13 O s
372 -2.787258 14 O s 43 -2.748311 2 N s
326 2.436784 12 N dxz 256 -2.309402 10 C s
368 2.259957 14 O s 14 2.075725 1 O s
Vector 251 Occ=0.000000D+00 E= 2.689630D+00
MO Center= -7.5D-01, 1.9D+00, -1.2D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.779451 2 N s 314 3.683738 12 N s
57 3.368972 2 N dyz 14 -3.086733 1 O s
72 -2.602021 3 O s 68 2.013360 3 O s
256 -1.977253 10 C s 343 -1.969414 13 O s
259 -1.871868 10 C pz 54 1.860027 2 N dxy
Vector 252 Occ=0.000000D+00 E= 2.747703D+00
MO Center= 5.8D-01, 3.2D-01, 7.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.957416 8 C s 130 -3.881370 5 C s
252 3.201781 10 C s 283 3.116975 11 C py
97 -2.694734 4 C s 39 2.302635 2 N s
310 -2.283473 12 N s 99 1.928511 4 C py
372 1.869376 14 O s 101 1.806438 4 C s
Vector 253 Occ=0.000000D+00 E= 2.825658D+00
MO Center= 6.9D-01, 6.3D-01, 6.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.047590 2 N s 97 -2.539866 4 C s
223 2.248127 9 O s 159 -1.969810 6 C s
310 -1.858664 12 N s 314 -1.766141 12 N s
389 -1.760151 15 H s 283 1.721769 11 C py
196 1.516450 8 C py 101 1.506514 4 C s
Vector 254 Occ=0.000000D+00 E= 2.862904D+00
MO Center= 7.9D-01, 1.3D+00, 9.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.331404 7 H s 223 -3.927267 9 O s
155 3.703585 6 C s 97 -3.476477 4 C s
389 2.987234 15 H s 195 2.927556 8 C px
283 2.832714 11 C py 99 2.323524 4 C py
156 -2.279257 6 C px 196 -2.272476 8 C py
Vector 255 Occ=0.000000D+00 E= 2.912878D+00
MO Center= 6.6D-01, 4.6D-01, 6.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.358139 5 C s 155 -5.878279 6 C s
128 -3.705202 5 C py 156 2.642621 6 C px
389 2.358554 15 H s 97 -2.183448 4 C s
252 -2.091107 10 C s 198 -2.006620 8 C s
158 1.949759 6 C pz 130 1.897530 5 C s
Vector 256 Occ=0.000000D+00 E= 2.932940D+00
MO Center= -9.1D-02, 1.1D-01, -1.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -4.830302 11 C s 155 4.480882 6 C s
126 -2.848997 5 C s 99 -2.298510 4 C py
389 -2.223294 15 H s 176 2.200041 7 H s
143 2.171385 5 C dyy 161 2.057310 6 C py
151 -1.968365 6 C s 122 1.903343 5 C s
Vector 257 Occ=0.000000D+00 E= 2.948505D+00
MO Center= 5.0D-01, 3.0D-01, 4.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.612475 6 C s 314 3.005780 12 N s
126 -2.906035 5 C s 176 1.813775 7 H s
223 -1.822308 9 O s 156 -1.804335 6 C px
158 -1.680272 6 C pz 159 -1.674517 6 C s
101 1.495360 4 C s 151 -1.446853 6 C s
Vector 258 Occ=0.000000D+00 E= 2.975958D+00
MO Center= 5.9D-01, 3.5D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.088186 6 C s 256 4.659635 10 C s
159 -4.481454 6 C s 126 -3.734790 5 C s
200 2.644388 8 C py 252 2.483641 10 C s
194 -2.414999 8 C s 287 -2.411033 11 C py
389 -2.421879 15 H s 161 2.342214 6 C py
Vector 259 Occ=0.000000D+00 E= 3.049183D+00
MO Center= -4.0D-02, 1.6D-01, 1.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.487297 5 C s 314 1.866522 12 N s
155 -1.742049 6 C s 252 -1.685633 10 C s
343 -1.588592 13 O s 122 -1.437585 5 C s
41 1.339835 2 N py 159 -1.342245 6 C s
68 -1.289871 3 O s 339 1.231060 13 O s
Vector 260 Occ=0.000000D+00 E= 3.080647D+00
MO Center= 4.6D-01, 4.8D-01, 4.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.067616 5 C s 155 -4.556032 6 C s
198 3.468083 8 C s 314 3.182044 12 N s
43 2.949233 2 N s 128 -2.580126 5 C py
97 -2.266708 4 C s 10 2.214554 1 O s
122 -2.033334 5 C s 310 -2.042893 12 N s
Vector 261 Occ=0.000000D+00 E= 3.099202D+00
MO Center= 3.7D-01, 5.3D-01, 3.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.414486 10 C s 159 3.399610 6 C s
155 2.565019 6 C s 281 -2.130012 11 C s
39 2.108848 2 N s 101 -1.969996 4 C s
14 -1.765952 1 O s 10 1.738410 1 O s
368 1.596885 14 O s 99 -1.556110 4 C py
Vector 262 Occ=0.000000D+00 E= 3.133093D+00
MO Center= -1.3D-01, 2.2D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.456524 6 C s 101 3.269336 4 C s
43 -2.945766 2 N s 14 2.929924 1 O s
97 -2.744916 4 C s 372 2.287928 14 O s
267 1.887416 10 C dxy 10 -1.873979 1 O s
155 1.878647 6 C s 343 -1.735622 13 O s
Vector 263 Occ=0.000000D+00 E= 3.149823D+00
MO Center= 5.7D-01, -1.6D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.165613 9 O s 198 6.294851 8 C s
155 -6.124857 6 C s 126 4.696300 5 C s
372 4.034272 14 O s 130 -3.802740 5 C s
101 2.850147 4 C s 194 2.833635 8 C s
195 -2.809347 8 C px 159 -2.771984 6 C s
Vector 264 Occ=0.000000D+00 E= 3.162970D+00
MO Center= 5.1D-01, -9.3D-01, 6.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.826873 12 N s 343 -6.210522 13 O s
339 5.833087 13 O s 223 4.730955 9 O s
198 4.030782 8 C s 126 3.449900 5 C s
256 -2.849573 10 C s 281 2.755250 11 C s
155 -2.526514 6 C s 101 2.261212 4 C s
Vector 265 Occ=0.000000D+00 E= 3.180022D+00
MO Center= -6.0D-02, 4.6D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.807280 6 C s 314 -3.472731 12 N s
126 -3.007265 5 C s 194 -2.644969 8 C s
283 -2.609364 11 C py 368 -2.268680 14 O s
372 2.132197 14 O s 72 2.105570 3 O s
128 1.818362 5 C py 99 -1.765381 4 C py
Vector 266 Occ=0.000000D+00 E= 3.209479D+00
MO Center= -2.1D-01, 1.6D-01, -3.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.214956 2 N s 72 -7.636600 3 O s
101 -6.864084 4 C s 103 -5.414342 4 C py
314 -5.315613 12 N s 68 5.187923 3 O s
368 -5.131723 14 O s 372 4.891761 14 O s
10 4.808197 1 O s 223 4.573017 9 O s
Vector 267 Occ=0.000000D+00 E= 3.232754D+00
MO Center= -4.4D-01, 9.2D-01, -9.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.093370 1 O s 10 -8.711487 1 O s
43 -6.920007 2 N s 72 -5.398202 3 O s
45 5.267718 2 N py 198 -4.840263 8 C s
46 3.951001 2 N pz 314 -3.359719 12 N s
343 3.268547 13 O s 126 2.823595 5 C s
Vector 268 Occ=0.000000D+00 E= 3.237844D+00
MO Center= 2.0D-01, 1.3D+00, -5.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.435961 3 O s 101 6.556650 4 C s
159 -6.559605 6 C s 68 -6.173966 3 O s
103 5.073352 4 C py 45 -4.942195 2 N py
43 -4.103490 2 N s 194 3.983679 8 C s
155 -3.831421 6 C s 39 -3.448055 2 N s
Vector 269 Occ=0.000000D+00 E= 3.252943D+00
MO Center= -1.6D-01, -8.2D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.254740 14 O s 343 -8.952289 13 O s
368 -7.374530 14 O s 339 5.957728 13 O s
317 5.885694 12 N pz 315 5.074993 12 N px
14 4.986379 1 O s 10 -4.553830 1 O s
159 3.619624 6 C s 198 3.476746 8 C s
Vector 270 Occ=0.000000D+00 E= 3.260828D+00
MO Center= 2.4D-01, -1.4D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.493934 14 O s 72 6.273291 3 O s
343 -6.296005 13 O s 223 -6.166345 9 O s
14 -5.750560 1 O s 368 -5.402057 14 O s
68 -5.254660 3 O s 10 5.094495 1 O s
339 4.950042 13 O s 155 3.953314 6 C s
Vector 271 Occ=0.000000D+00 E= 3.262546D+00
MO Center= -1.0D-01, -2.4D-01, 2.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.409540 12 N s 43 9.118920 2 N s
72 -8.483384 3 O s 343 -7.568212 13 O s
159 7.416368 6 C s 101 -6.613303 4 C s
339 6.001796 13 O s 68 5.770440 3 O s
368 4.202921 14 O s 256 -3.620800 10 C s
Vector 272 Occ=0.000000D+00 E= 3.292309D+00
MO Center= 6.3D-01, 6.1D-01, 5.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.072976 9 O s 252 -5.734890 10 C s
198 4.883073 8 C s 72 3.744559 3 O s
97 3.205145 4 C s 68 -2.852412 3 O s
101 2.728556 4 C s 43 -2.702755 2 N s
195 -2.646219 8 C px 130 -2.437447 5 C s
Vector 273 Occ=0.000000D+00 E= 3.302725D+00
MO Center= -7.7D-03, 1.8D-03, 1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.280322 13 O s 72 -6.060490 3 O s
314 -5.289758 12 N s 198 -4.998433 8 C s
68 4.356854 3 O s 256 4.205569 10 C s
259 4.079271 10 C pz 372 -4.032465 14 O s
317 -3.900089 12 N pz 315 -3.874919 12 N px
Vector 274 Occ=0.000000D+00 E= 3.336543D+00
MO Center= 3.0D-01, 4.3D-01, 3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.848439 9 O s 252 -4.071598 10 C s
159 -3.392735 6 C s 126 3.327977 5 C s
195 -2.947096 8 C px 10 -2.718666 1 O s
43 -2.373765 2 N s 372 -2.057650 14 O s
368 2.037193 14 O s 155 -1.872961 6 C s
Vector 275 Occ=0.000000D+00 E= 3.345368D+00
MO Center= 3.9D-01, 6.7D-01, 4.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.471094 10 C s 194 -3.862569 8 C s
198 2.319422 8 C s 126 -2.285465 5 C s
372 2.264063 14 O s 314 -2.184251 12 N s
130 -2.138408 5 C s 368 -1.934758 14 O s
248 -1.778031 10 C s 281 1.747078 11 C s
Vector 276 Occ=0.000000D+00 E= 3.364312D+00
MO Center= 3.4D-01, 2.6D-01, 3.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.275049 4 C s 43 -2.877606 2 N s
159 2.566734 6 C s 14 2.380535 1 O s
126 -2.306775 5 C s 314 2.185430 12 N s
176 1.862176 7 H s 93 -1.823925 4 C s
45 1.608559 2 N py 194 -1.539185 8 C s
Vector 277 Occ=0.000000D+00 E= 3.382543D+00
MO Center= 4.6D-01, 8.8D-01, 4.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.038171 6 C s 194 -6.228209 8 C s
97 4.242124 4 C s 281 -4.142314 11 C s
128 4.110242 5 C py 126 -3.575683 5 C s
198 3.375631 8 C s 256 -3.081007 10 C s
99 -2.830378 4 C py 157 -2.831916 6 C py
Vector 278 Occ=0.000000D+00 E= 3.407660D+00
MO Center= 5.4D-01, 6.1D-01, 6.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.972234 5 C s 159 -6.144859 6 C s
256 4.917388 10 C s 343 4.451407 13 O s
339 -3.391547 13 O s 259 3.050018 10 C pz
314 -2.935295 12 N s 257 2.887553 10 C px
97 -2.852326 4 C s 194 2.780229 8 C s
Vector 279 Occ=0.000000D+00 E= 3.452746D+00
MO Center= 9.7D-01, 3.7D-01, 8.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.895958 6 C s 126 5.624228 5 C s
194 4.550802 8 C s 97 -3.552045 4 C s
252 -3.309123 10 C s 281 2.372725 11 C s
156 2.333290 6 C px 128 -2.287262 5 C py
158 2.128623 6 C pz 310 2.104927 12 N s
Vector 280 Occ=0.000000D+00 E= 3.468220D+00
MO Center= 8.2D-01, -5.5D-02, 6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.034497 6 C s 339 -2.740779 13 O s
97 2.701835 4 C s 101 -2.344077 4 C s
157 -1.894268 6 C py 343 1.849583 13 O s
212 -1.712800 8 C dyz 252 -1.640941 10 C s
131 -1.611624 5 C px 368 1.610776 14 O s
Vector 281 Occ=0.000000D+00 E= 3.487866D+00
MO Center= 2.8D-01, 1.4D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.923696 6 C s 97 2.814839 4 C s
252 -2.278204 10 C s 39 -1.969519 2 N s
68 1.968900 3 O s 126 -1.875864 5 C s
122 1.676680 5 C s 194 -1.668810 8 C s
281 1.594967 11 C s 266 -1.447118 10 C dxx
Vector 282 Occ=0.000000D+00 E= 3.517431D+00
MO Center= 5.1D-01, 8.0D-02, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.921620 11 C s 159 3.328471 6 C s
310 -3.287646 12 N s 101 -3.237568 4 C s
194 -3.083547 8 C s 254 -2.758987 10 C py
339 2.585294 13 O s 209 -2.461951 8 C dxy
223 -2.136020 9 O s 190 1.940178 8 C s
Vector 283 Occ=0.000000D+00 E= 3.524788D+00
MO Center= 6.2D-01, 5.3D-01, 5.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -5.097987 10 C s 159 4.821472 6 C s
101 -3.870050 4 C s 97 2.916781 4 C s
39 -2.882643 2 N s 195 -2.088708 8 C px
170 -1.848531 6 C dxy 314 1.801938 12 N s
194 -1.704509 8 C s 283 -1.692788 11 C py
Vector 284 Occ=0.000000D+00 E= 3.545914D+00
MO Center= 6.8D-02, 1.0D+00, 2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.028518 5 C s 252 -3.630117 10 C s
100 -3.430743 4 C pz 281 3.387322 11 C s
98 -2.984642 4 C px 97 -2.660579 4 C s
389 -2.100184 15 H s 129 -1.981201 5 C pz
282 1.937778 11 C px 283 -1.817530 11 C py
Vector 285 Occ=0.000000D+00 E= 3.559266D+00
MO Center= 7.2D-01, 1.3D-01, 5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.195241 11 C s 97 -4.288297 4 C s
194 3.555001 8 C s 252 -3.345471 10 C s
195 -3.244105 8 C px 253 -3.078534 10 C px
256 -2.798664 10 C s 283 2.410768 11 C py
198 2.391966 8 C s 254 -2.381936 10 C py
Vector 286 Occ=0.000000D+00 E= 3.575963D+00
MO Center= 3.4D-01, 3.0D-01, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.540392 4 C s 126 -5.996485 5 C s
281 -4.469933 11 C s 155 4.353853 6 C s
128 3.526288 5 C py 194 -3.377982 8 C s
159 2.962829 6 C s 156 -2.563323 6 C px
256 -2.408302 10 C s 257 -2.413794 10 C px
Vector 287 Occ=0.000000D+00 E= 3.602720D+00
MO Center= 2.1D-01, 1.1D-01, 1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.074634 11 C s 97 -5.169019 4 C s
194 4.727732 8 C s 252 -3.162085 10 C s
99 3.083554 4 C py 283 2.847507 11 C py
155 -2.613643 6 C s 198 -2.317804 8 C s
159 -2.132027 6 C s 257 1.980246 10 C px
Vector 288 Occ=0.000000D+00 E= 3.633864D+00
MO Center= -4.2D-02, 5.5D-01, -3.3D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.070130 8 C s 252 -3.759143 10 C s
155 -2.899053 6 C s 314 2.724706 12 N s
253 -2.160066 10 C px 343 -1.587151 13 O s
159 1.512639 6 C s 256 -1.495172 10 C s
99 1.442154 4 C py 195 -1.437531 8 C px
Vector 289 Occ=0.000000D+00 E= 3.642572D+00
MO Center= 5.0D-01, 7.8D-01, 6.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.950751 6 C s 161 -2.714555 6 C py
198 -2.421150 8 C s 159 2.315445 6 C s
281 2.325003 11 C s 130 2.086151 5 C s
128 2.049066 5 C py 126 -2.009412 5 C s
158 -1.816991 6 C pz 200 -1.804907 8 C py
Vector 290 Occ=0.000000D+00 E= 3.663449D+00
MO Center= 2.0D-01, 2.1D-02, 2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.804500 4 C s 281 -4.691473 11 C s
198 -3.195269 8 C s 99 -2.882085 4 C py
130 2.274901 5 C s 159 -2.221108 6 C s
196 2.228835 8 C py 157 2.015535 6 C py
194 2.007986 8 C s 283 -1.876872 11 C py
Vector 291 Occ=0.000000D+00 E= 3.678356D+00
MO Center= 1.1D-01, 2.6D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.394599 10 C s 194 -5.889676 8 C s
281 -5.719296 11 C s 97 4.589736 4 C s
126 -3.349571 5 C s 155 3.216277 6 C s
254 2.402667 10 C py 172 -2.320044 6 C dyy
122 2.222985 5 C s 389 -2.141309 15 H s
Vector 292 Occ=0.000000D+00 E= 3.695187D+00
MO Center= 2.6D-01, 4.6D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.996066 11 C s 254 -2.724226 10 C py
176 -2.692205 7 H s 253 2.230748 10 C px
314 -2.228275 12 N s 151 2.216417 6 C s
310 -2.191395 12 N s 122 -2.148669 5 C s
389 2.051916 15 H s 169 1.934338 6 C dxx
Vector 293 Occ=0.000000D+00 E= 3.730729D+00
MO Center= 4.2D-01, 3.1D-01, 3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.965401 4 C s 281 -4.643392 11 C s
252 4.182711 10 C s 159 -3.468737 6 C s
283 -3.484501 11 C py 126 -3.339313 5 C s
256 2.867038 10 C s 155 2.820374 6 C s
267 2.657871 10 C dxy 99 -2.576201 4 C py
Vector 294 Occ=0.000000D+00 E= 3.793814D+00
MO Center= -1.2D-01, 4.6D-01, 8.9D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.957885 15 H s 256 3.902751 10 C s
159 -3.491399 6 C s 143 -3.331658 5 C dyy
161 3.177635 6 C py 200 3.154647 8 C py
257 3.169479 10 C px 283 -2.554103 11 C py
115 -2.482626 4 C dyz 194 -2.270671 8 C s
Vector 295 Occ=0.000000D+00 E= 3.808064D+00
MO Center= 4.6D-01, 3.7D-02, 4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.630310 4 C s 194 -4.371388 8 C s
283 -3.999866 11 C py 99 -3.340872 4 C py
155 3.223523 6 C s 267 2.824128 10 C dxy
156 -2.458309 6 C px 253 2.397540 10 C px
211 2.287486 8 C dyy 281 -2.246418 11 C s
Vector 296 Occ=0.000000D+00 E= 3.819820D+00
MO Center= -8.3D-02, 5.3D-01, 9.5D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.494525 11 C s 155 3.080671 6 C s
176 3.028714 7 H s 198 2.904162 8 C s
151 -2.881864 6 C s 252 -2.736737 10 C s
126 -2.596620 5 C s 99 2.268363 4 C py
130 -2.226595 5 C s 97 -2.196151 4 C s
Vector 297 Occ=0.000000D+00 E= 3.860138D+00
MO Center= 2.3D-01, 6.7D-01, 2.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.279301 6 C s 114 -2.608718 4 C dyy
283 2.612873 11 C py 159 -2.515521 6 C s
101 2.386043 4 C s 209 2.107803 8 C dxy
95 2.066542 4 C py 298 2.074911 11 C dyy
277 2.058748 11 C s 72 1.942016 3 O s
Vector 298 Occ=0.000000D+00 E= 3.913864D+00
MO Center= -7.4D-02, 5.6D-01, -5.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.386200 10 C s 281 -8.083262 11 C s
97 6.743413 4 C s 194 -6.472840 8 C s
126 -5.753207 5 C s 155 5.766094 6 C s
159 4.090026 6 C s 254 3.397670 10 C py
101 -3.137881 4 C s 128 2.737854 5 C py
Vector 299 Occ=0.000000D+00 E= 3.923569D+00
MO Center= 2.9D-01, -4.1D-01, 5.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.675909 10 C s 281 -4.662311 11 C s
126 -4.299683 5 C s 194 -3.828037 8 C s
97 3.735378 4 C s 254 2.565337 10 C py
314 2.235735 12 N s 198 2.037767 8 C s
130 -1.918521 5 C s 389 -1.920622 15 H s
Vector 300 Occ=0.000000D+00 E= 3.952889D+00
MO Center= 1.0D+00, 1.6D+00, 1.2D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.247025 8 C s 130 -2.660759 5 C s
101 2.223567 4 C s 126 2.111604 5 C s
159 -1.781101 6 C s 100 -1.609538 4 C pz
43 -1.535457 2 N s 257 -1.159453 10 C px
283 -1.156566 11 C py 98 -1.126175 4 C px
Vector 301 Occ=0.000000D+00 E= 3.965959D+00
MO Center= 7.4D-01, 5.0D-01, 7.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 -4.749774 6 C dxy 176 4.747530 7 H s
155 4.685958 6 C s 281 -4.003744 11 C s
171 -3.643002 6 C dxz 254 2.615915 10 C py
126 -2.516809 5 C s 161 -2.390306 6 C py
209 -2.393842 8 C dxy 173 -2.252829 6 C dyz
Vector 302 Occ=0.000000D+00 E= 3.982852D+00
MO Center= 2.3D-01, 7.2D-01, 3.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.888386 5 C s 97 -6.918634 4 C s
155 -6.035022 6 C s 281 5.771476 11 C s
122 -5.145627 5 C s 143 -4.719109 5 C dyy
389 4.607891 15 H s 151 3.563035 6 C s
176 -3.540602 7 H s 252 -3.201295 10 C s
Vector 303 Occ=0.000000D+00 E= 4.005489D+00
MO Center= 9.0D-01, 1.8D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.548813 6 C s 155 3.354944 6 C s
126 -2.798711 5 C s 194 -2.662550 8 C s
281 -2.129824 11 C s 101 -2.069150 4 C s
252 1.907251 10 C s 170 1.730795 6 C dxy
97 1.705096 4 C s 209 1.678685 8 C dxy
Vector 304 Occ=0.000000D+00 E= 4.077394D+00
MO Center= 4.7D-01, 1.7D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.119355 4 C s 298 -4.008577 11 C dyy
97 -3.807061 4 C s 277 -3.472815 11 C s
151 3.109230 6 C s 281 3.088373 11 C s
114 2.817257 4 C dyy 172 2.633871 6 C dyy
198 2.597520 8 C s 176 -2.545260 7 H s
Vector 305 Occ=0.000000D+00 E= 4.128578D+00
MO Center= 8.6D-01, 4.4D-01, 7.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.944652 15 H s 252 -2.619230 10 C s
143 -2.573229 5 C dyy 209 2.450764 8 C dxy
171 2.357839 6 C dxz 159 2.266412 6 C s
170 2.224977 6 C dxy 176 -2.193602 7 H s
97 1.939087 4 C s 223 -1.864975 9 O s
Vector 306 Occ=0.000000D+00 E= 4.153927D+00
MO Center= 6.6D-01, 1.1D+00, 7.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.526963 4 C s 126 -3.470559 5 C s
256 3.225263 10 C s 252 -2.800374 10 C s
194 2.426238 8 C s 200 2.312911 8 C py
257 2.304013 10 C px 161 2.243214 6 C py
281 -1.975310 11 C s 93 -1.875472 4 C s
Vector 307 Occ=0.000000D+00 E= 4.216906D+00
MO Center= 9.8D-01, 1.6D+00, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.731031 6 C s 159 -5.829011 6 C s
127 -4.579993 5 C px 126 -4.518404 5 C s
157 4.523637 6 C py 198 -4.028924 8 C s
156 -3.689453 6 C px 99 -3.586585 4 C py
101 3.595481 4 C s 129 -3.287961 5 C pz
Vector 308 Occ=0.000000D+00 E= 4.253110D+00
MO Center= 1.0D+00, 5.8D-01, 9.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.280404 7 H s 159 3.862593 6 C s
171 -3.337226 6 C dxz 252 2.887599 10 C s
101 -2.858850 4 C s 155 -2.705186 6 C s
389 -2.690267 15 H s 194 2.442592 8 C s
281 -2.396739 11 C s 143 2.326178 5 C dyy
Vector 309 Occ=0.000000D+00 E= 4.308564D+00
MO Center= 1.3D-01, 5.6D-01, 2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 4.056672 11 C dyy 115 -3.390902 4 C dyz
209 3.011822 8 C dxy 281 2.873875 11 C s
170 2.856903 6 C dxy 151 -2.685910 6 C s
172 -2.633179 6 C dyy 198 2.600291 8 C s
277 2.609379 11 C s 266 -2.574792 10 C dxx
Vector 310 Occ=0.000000D+00 E= 4.400527D+00
MO Center= -5.5D-01, -9.8D-01, -8.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.217700 11 C py 99 2.786827 4 C py
198 -2.533928 8 C s 97 -2.090062 4 C s
253 -1.812553 10 C px 281 1.646743 11 C s
101 -1.583020 4 C s 130 1.555452 5 C s
343 1.551809 13 O s 317 -1.482831 12 N pz
Vector 311 Occ=0.000000D+00 E= 4.436934D+00
MO Center= -7.8D-01, 7.0D-01, -8.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.734955 6 C s 101 -6.655215 4 C s
103 -3.399572 4 C py 131 -3.152278 5 C px
72 -2.703296 3 O s 104 -2.621659 4 C pz
45 2.490663 2 N py 133 -2.186736 5 C pz
130 -2.047689 5 C s 160 -1.982031 6 C px
Vector 312 Occ=0.000000D+00 E= 4.523620D+00
MO Center= -2.7D-02, 5.0D-01, 9.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.643266 11 C s 126 3.422423 5 C s
97 2.457970 4 C s 277 1.583006 11 C s
93 -1.262368 4 C s 223 1.218466 9 O s
132 1.157456 5 C py 249 1.149967 10 C px
176 -1.102379 7 H s 122 -1.027278 5 C s
Vector 313 Occ=0.000000D+00 E= 4.609295D+00
MO Center= -2.0D-01, -9.4D-01, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.894989 4 C s 198 2.705273 8 C s
389 -2.601624 15 H s 143 2.220260 5 C dyy
159 -1.999759 6 C s 97 1.953433 4 C s
176 1.956441 7 H s 103 1.809972 4 C py
252 -1.764087 10 C s 133 1.617557 5 C pz
Vector 314 Occ=0.000000D+00 E= 4.691324D+00
MO Center= -6.4D-01, 1.5D+00, -8.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.275660 2 N s 126 -2.007436 5 C s
252 1.863086 10 C s 101 1.833730 4 C s
122 1.660348 5 C s 114 -1.626513 4 C dyy
248 -1.614852 10 C s 93 -1.546612 4 C s
159 -1.425401 6 C s 298 1.380872 11 C dyy
Vector 315 Occ=0.000000D+00 E= 4.749337D+00
MO Center= 1.2D-01, -2.7D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.602253 15 H s 176 -3.141498 7 H s
143 -2.914535 5 C dyy 97 -2.558695 4 C s
171 2.310835 6 C dxz 310 -2.078378 12 N s
93 2.002687 4 C s 159 -1.719472 6 C s
144 -1.689646 5 C dyz 101 1.652938 4 C s
Vector 316 Occ=0.000000D+00 E= 4.804795D+00
MO Center= -4.7D-01, 1.3D+00, -5.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.188379 6 C s 126 2.132559 5 C s
256 -1.579003 10 C s 298 -1.214732 11 C dyy
257 -1.097026 10 C px 283 -1.085629 11 C py
48 1.034440 2 N dxy 99 -1.004774 4 C py
54 -0.988037 2 N dxy 132 0.975907 5 C py
Vector 317 Occ=0.000000D+00 E= 4.828772D+00
MO Center= 8.4D-01, 5.2D-01, 9.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.238364 6 C s 194 1.638045 8 C s
389 1.437269 15 H s 177 -1.325259 7 H s
160 1.272900 6 C px 130 1.238523 5 C s
176 -1.206175 7 H s 126 1.183622 5 C s
200 -1.157848 8 C py 201 -1.155276 8 C pz
Vector 318 Occ=0.000000D+00 E= 4.853512D+00
MO Center= -2.3D-01, -6.2D-01, 4.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.677799 10 C s 256 2.379456 10 C s
281 -2.195319 11 C s 200 1.705626 8 C py
257 1.624556 10 C px 159 -1.570701 6 C s
310 -1.406990 12 N s 283 1.360857 11 C py
161 1.225212 6 C py 259 1.113570 10 C pz
Vector 319 Occ=0.000000D+00 E= 4.863846D+00
MO Center= -7.6D-01, 1.2D+00, -9.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.817258 10 C s 281 -2.358548 11 C s
126 -2.055475 5 C s 155 1.544660 6 C s
310 -1.473909 12 N s 97 1.233193 4 C s
39 1.199563 2 N s 389 -1.132003 15 H s
128 1.057971 5 C py 122 1.029889 5 C s
Vector 320 Occ=0.000000D+00 E= 4.898270D+00
MO Center= -4.2D-01, -1.6D+00, 1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.049256 11 C s 97 -3.257585 4 C s
252 -2.986571 10 C s 155 -2.529476 6 C s
126 1.720244 5 C s 254 -1.547089 10 C py
223 1.415542 9 O s 198 1.275915 8 C s
196 1.219629 8 C py 253 1.206917 10 C px
Vector 321 Occ=0.000000D+00 E= 4.995069D+00
MO Center= -4.7D-01, 5.6D-01, -4.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.300662 3 O s 310 2.227382 12 N s
45 -1.705016 2 N py 14 -1.622706 1 O s
281 -1.371616 11 C s 95 1.346683 4 C py
298 1.350595 11 C dyy 97 1.115221 4 C s
277 1.117777 11 C s 268 -1.088750 10 C dxz
Vector 322 Occ=0.000000D+00 E= 5.001051D+00
MO Center= -1.9D-01, -1.7D+00, 4.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.012369 13 O s 372 -2.152759 14 O s
317 -1.972100 12 N pz 315 -1.889840 12 N px
310 -1.470491 12 N s 314 -1.448236 12 N s
256 1.425948 10 C s 259 1.356662 10 C pz
97 1.229090 4 C s 328 -1.186860 12 N dyz
Vector 323 Occ=0.000000D+00 E= 5.022190D+00
MO Center= -5.5D-01, 1.4D+00, -9.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.370049 8 C s 14 -1.530400 1 O s
343 -1.532171 13 O s 130 -1.518520 5 C s
97 -1.371723 4 C s 317 1.142769 12 N pz
159 1.098126 6 C s 372 1.076843 14 O s
161 0.993042 6 C py 131 -0.962475 5 C px
Vector 324 Occ=0.000000D+00 E= 5.043088D+00
MO Center= -1.1D+00, 2.1D+00, -1.7D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 1.662757 10 C s 257 -1.206142 10 C px
161 -1.184052 6 C py 155 1.088050 6 C s
101 1.045636 4 C s 131 1.035244 5 C px
281 -1.023695 11 C s 7 -0.984293 1 O px
104 0.983410 4 C pz 126 -0.983182 5 C s
Vector 325 Occ=0.000000D+00 E= 5.045141D+00
MO Center= -4.4D-01, -8.8D-01, -8.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -5.005304 10 C s 198 4.862543 8 C s
257 -3.909464 10 C px 259 -3.503548 10 C pz
159 2.830125 6 C s 372 2.832124 14 O s
315 2.769154 12 N px 72 2.696241 3 O s
45 -2.562011 2 N py 14 -2.450601 1 O s
Vector 326 Occ=0.000000D+00 E= 5.056410D+00
MO Center= -5.9D-01, -4.7D-01, -3.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.549995 6 C s 198 -2.120006 8 C s
200 -2.046804 8 C py 281 -1.753510 11 C s
314 1.713975 12 N s 130 1.420094 5 C s
14 1.336448 1 O s 256 -1.230122 10 C s
258 1.234677 10 C py 43 -1.174479 2 N s
Vector 327 Occ=0.000000D+00 E= 5.058153D+00
MO Center= -7.1D-01, -2.0D+00, -3.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.470975 6 C s 256 -2.237565 10 C s
257 -2.017581 10 C px 97 1.620551 4 C s
14 1.459577 1 O s 283 -1.401765 11 C py
287 1.387666 11 C py 281 -1.347032 11 C s
45 1.304279 2 N py 200 -1.293415 8 C py
Vector 328 Occ=0.000000D+00 E= 5.073946D+00
MO Center= -1.6D-01, -6.7D-01, 1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.235988 8 C s 314 -2.242560 12 N s
130 -2.173098 5 C s 43 -2.000996 2 N s
281 -1.893157 11 C s 159 -1.733326 6 C s
101 1.662335 4 C s 97 1.629687 4 C s
194 -1.380431 8 C s 343 1.300574 13 O s
Vector 329 Occ=0.000000D+00 E= 5.088669D+00
MO Center= -4.4D-01, 1.1D+00, -7.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.356527 8 C s 130 -3.292269 5 C s
101 3.241582 4 C s 256 -3.167111 10 C s
257 -2.310942 10 C px 259 -2.113814 10 C pz
43 2.043349 2 N s 57 1.941110 2 N dyz
115 -1.819217 4 C dyz 102 1.714365 4 C px
Vector 330 Occ=0.000000D+00 E= 5.116220D+00
MO Center= 1.3D+00, -8.6D-01, 7.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.631582 6 C s 201 -1.927344 8 C pz
257 -1.741664 10 C px 256 -1.530097 10 C s
200 -1.512444 8 C py 314 -1.439956 12 N s
161 -1.418959 6 C py 198 -1.170856 8 C s
222 1.167675 9 O pz 252 -1.162444 10 C s
Vector 331 Occ=0.000000D+00 E= 5.150764D+00
MO Center= 8.4D-01, 1.3D+00, 9.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.522562 5 C dyy 151 -2.123032 6 C s
169 -1.958711 6 C dxx 171 -1.904519 6 C dxz
122 1.792083 5 C s 314 -1.747199 12 N s
256 1.660130 10 C s 152 1.601919 6 C px
259 1.545612 10 C pz 123 1.457923 5 C px
Vector 332 Occ=0.000000D+00 E= 5.197672D+00
MO Center= -2.7D-01, -1.4D+00, 1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.225089 12 N s 314 -5.778339 12 N s
281 -3.865774 11 C s 155 3.462170 6 C s
126 -3.225883 5 C s 39 3.028165 2 N s
43 -2.754714 2 N s 194 -2.764287 8 C s
343 2.442124 13 O s 248 -2.290517 10 C s
Vector 333 Occ=0.000000D+00 E= 5.237615D+00
MO Center= -4.9D-01, 1.3D+00, -7.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.405586 2 N s 281 -3.420981 11 C s
43 -3.384472 2 N s 93 -3.280083 4 C s
126 -3.211807 5 C s 114 -2.708531 4 C dyy
252 2.496932 10 C s 159 2.317343 6 C s
100 2.302494 4 C pz 279 2.173884 11 C py
Vector 334 Occ=0.000000D+00 E= 5.356890D+00
MO Center= 5.1D-01, -1.6D+00, 5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 3.617494 10 C s 200 3.125622 8 C py
159 -2.808828 6 C s 161 2.760421 6 C py
257 2.762544 10 C px 155 2.509412 6 C s
201 1.866431 8 C pz 196 -1.730034 8 C py
126 -1.720905 5 C s 157 -1.688011 6 C py
Vector 335 Occ=0.000000D+00 E= 5.429923D+00
MO Center= -2.5D-01, -1.7D+00, 3.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 2.377480 12 N dxz 198 1.836099 8 C s
312 -1.582918 12 N py 155 -1.522348 6 C s
57 -1.380870 2 N dyz 327 -1.347910 12 N dyy
101 1.296045 4 C s 268 -1.222938 10 C dxz
254 -1.124962 10 C py 194 1.100675 8 C s
Vector 336 Occ=0.000000D+00 E= 5.464874D+00
MO Center= -8.1D-02, 1.9D-01, -2.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.470939 2 N dyz 155 -2.231801 6 C s
126 2.133149 5 C s 267 2.032741 10 C dxy
196 2.004726 8 C py 277 1.631986 11 C s
328 1.631145 12 N dyz 100 -1.538568 4 C pz
270 1.521771 10 C dyz 253 1.490746 10 C px
Vector 337 Occ=0.000000D+00 E= 5.471552D+00
MO Center= -2.1D-01, 2.0D-01, -3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.743166 11 C py 57 2.298835 2 N dyz
97 -2.261629 4 C s 253 -2.242389 10 C px
281 1.915081 11 C s 99 1.887633 4 C py
114 -1.784321 4 C dyy 161 1.791077 6 C py
267 -1.739902 10 C dxy 279 1.638194 11 C py
Vector 338 Occ=0.000000D+00 E= 5.477868D+00
MO Center= -8.9D-01, 1.4D+00, -1.3D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.649669 4 C dyz 56 -1.931012 2 N dyy
58 1.818738 2 N dzz 281 -1.752303 11 C s
113 1.368036 4 C dxz 42 1.238611 2 N pz
99 -1.242092 4 C py 55 1.211487 2 N dxz
8 -1.172903 1 O py 122 -1.172038 5 C s
Vector 339 Occ=0.000000D+00 E= 6.340058D+00
MO Center= -5.8D-01, -1.8D+00, 1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 2.310086 10 C s 310 2.256273 12 N s
198 -2.068852 8 C s 314 -1.883435 12 N s
306 -1.836521 12 N s 326 -1.488986 12 N dxz
329 -1.406608 12 N dzz 324 -1.361509 12 N dxx
257 1.329931 10 C px 259 1.192699 10 C pz
Vector 340 Occ=0.000000D+00 E= 6.348291D+00
MO Center= 9.1D-01, -2.0D-01, 2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 2.310553 8 C s 176 2.122937 7 H s
209 -2.059458 8 C dxy 171 -1.857453 6 C dxz
208 1.790803 8 C dxx 39 -1.594563 2 N s
191 1.554816 8 C px 220 1.535997 9 O px
169 -1.441634 6 C dxx 122 1.412896 5 C s
Vector 341 Occ=0.000000D+00 E= 6.381445D+00
MO Center= 3.2D-01, 7.8D-01, -3.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.338395 8 C dxy 171 1.593587 6 C dxz
191 -1.595736 8 C px 176 -1.546447 7 H s
115 -1.491856 4 C dyz 66 1.418842 3 O py
56 1.403127 2 N dyy 298 1.391247 11 C dyy
314 1.360815 12 N s 39 -1.318252 2 N s
Vector 342 Occ=0.000000D+00 E= 6.437897D+00
MO Center= -1.1D+00, 2.2D+00, -1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.961435 2 N py 14 1.623690 1 O s
99 -1.631586 4 C py 41 1.514828 2 N py
38 1.490704 2 N pz 72 -1.356667 3 O s
9 1.346866 1 O pz 68 -1.296391 3 O s
10 1.289107 1 O s 66 1.278717 3 O py
Vector 343 Occ=0.000000D+00 E= 6.440174D+00
MO Center= -3.9D-01, -2.7D+00, 6.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 2.046695 12 N pz 343 -1.767327 13 O s
307 1.662969 12 N px 313 1.490667 12 N pz
328 -1.477369 12 N dyz 372 1.441359 14 O s
338 1.394975 13 O pz 368 1.313627 14 O s
325 -1.282425 12 N dxy 339 -1.239892 13 O s
Vector 344 Occ=0.000000D+00 E= 6.727307D+00
MO Center= -1.1D+00, 2.3D+00, -1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.419015 11 C s 19 -1.260941 1 O dxy
78 -0.829785 3 O dxz 159 0.771110 6 C s
126 -0.736456 5 C s 99 0.655597 4 C py
252 -0.653099 10 C s 25 0.612081 1 O dxy
22 0.550596 1 O dyz 101 -0.551163 4 C s
Vector 345 Occ=0.000000D+00 E= 6.740855D+00
MO Center= -3.7D-01, -2.8D+00, 7.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.156347 4 C s 155 1.107093 6 C s
283 -1.073671 11 C py 194 -1.042742 8 C s
256 0.825811 10 C s 351 -0.787173 13 O dyz
198 -0.708852 8 C s 347 0.701062 13 O dxx
252 -0.687113 10 C s 377 -0.686662 14 O dxy
Vector 346 Occ=0.000000D+00 E= 6.755428D+00
MO Center= -9.9D-01, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.960139 3 O dxz 19 0.912576 1 O dxy
39 -0.750689 2 N s 198 0.674899 8 C s
281 0.624324 11 C s 20 -0.619533 1 O dxz
130 -0.615641 5 C s 99 0.590045 4 C py
81 0.506341 3 O dzz 77 0.500826 3 O dxy
Vector 347 Occ=0.000000D+00 E= 6.779062D+00
MO Center= -4.2D-01, -2.6D+00, 4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.932026 4 C s 281 -1.481161 11 C s
283 -1.317431 11 C py 103 1.065901 4 C py
101 0.995703 4 C s 99 -0.881035 4 C py
253 0.820803 10 C px 377 -0.791763 14 O dxy
198 0.666400 8 C s 200 -0.634369 8 C py
Vector 348 Occ=0.000000D+00 E= 6.799397D+00
MO Center= 2.0D+00, -1.3D+00, 9.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.070046 9 O dyz 232 -0.862321 9 O dxy
343 -0.728326 13 O s 236 0.684979 9 O dzz
283 0.655195 11 C py 281 0.647767 11 C s
252 -0.616005 10 C s 99 0.593170 4 C py
241 -0.586417 9 O dyz 97 -0.565219 4 C s
Vector 349 Occ=0.000000D+00 E= 6.819869D+00
MO Center= -9.1D-01, 1.9D+00, -1.4D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.670630 2 N s 101 -1.181371 4 C s
159 1.122984 6 C s 78 -0.960414 3 O dxz
281 -0.930754 11 C s 99 -0.918453 4 C py
103 -0.780883 4 C py 314 -0.775496 12 N s
72 -0.701306 3 O s 132 0.660239 5 C py
Vector 350 Occ=0.000000D+00 E= 6.829195D+00
MO Center= -6.2D-01, -1.7D+00, 1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.031043 12 N s 194 -1.246244 8 C s
159 1.206313 6 C s 256 -1.178009 10 C s
380 1.015476 14 O dyz 281 -0.880605 11 C s
348 -0.855458 13 O dxy 101 -0.846915 4 C s
254 0.828159 10 C py 343 -0.797456 13 O s
Vector 351 Occ=0.000000D+00 E= 6.836547D+00
MO Center= -7.4D-01, -1.5D+00, -1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.246316 12 N pz 343 -1.020189 13 O s
368 0.999145 14 O s 99 -0.955692 4 C py
311 0.960007 12 N px 339 -0.934531 13 O s
380 -0.935219 14 O dyz 41 0.894643 2 N py
126 0.881613 5 C s 348 -0.871139 13 O dxy
Vector 352 Occ=0.000000D+00 E= 6.839910D+00
MO Center= -7.4D-01, 4.1D-01, -8.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.371327 2 N py 256 1.155870 10 C s
68 -1.148526 3 O s 252 1.019114 10 C s
10 1.002748 1 O s 314 -0.868358 12 N s
348 0.867090 13 O dxy 259 0.804531 10 C pz
42 0.788456 2 N pz 368 -0.757291 14 O s
Vector 353 Occ=0.000000D+00 E= 6.861671D+00
MO Center= 2.2D+00, -1.2D+00, 1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.507374 8 C dxy 314 -1.314951 12 N s
212 1.077806 8 C dyz 235 1.075431 9 O dyz
233 1.064174 9 O dxz 170 1.007186 6 C dxy
266 -1.010113 10 C dxx 298 0.971900 11 C dyy
248 -0.949601 10 C s 126 0.917489 5 C s
Vector 354 Occ=0.000000D+00 E= 6.933458D+00
MO Center= -1.0D+00, 2.5D+00, -1.7D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.471467 11 C s 77 1.315510 3 O dxy
99 1.062542 4 C py 126 -1.034026 5 C s
83 -0.950750 3 O dxy 283 0.851461 11 C py
20 0.783280 1 O dxz 54 -0.623635 2 N dxy
80 -0.612616 3 O dyz 26 -0.591379 1 O dxz
Vector 355 Occ=0.000000D+00 E= 6.947986D+00
MO Center= -3.5D-01, -2.8D+00, 7.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.374816 11 C py 97 1.332164 4 C s
253 0.862919 10 C px 194 -0.830135 8 C s
348 0.830631 13 O dxy 252 -0.786417 10 C s
352 0.710340 13 O dzz 99 -0.662406 4 C py
380 0.647049 14 O dyz 155 0.631775 6 C s
Vector 356 Occ=0.000000D+00 E= 6.969043D+00
MO Center= -1.0D+00, 1.6D+00, -1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.673812 4 C s 126 -1.476455 5 C s
281 -1.448580 11 C s 77 1.009109 3 O dxy
252 0.825738 10 C s 155 0.738237 6 C s
83 -0.693620 3 O dxy 19 -0.658745 1 O dxy
159 0.657487 6 C s 161 -0.640775 6 C py
Vector 357 Occ=0.000000D+00 E= 6.988125D+00
MO Center= -7.2D-01, -2.1D+00, 1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.187739 11 C s 252 -2.697420 10 C s
155 -1.589154 6 C s 254 -1.490663 10 C py
126 1.470548 5 C s 97 -1.244986 4 C s
253 1.176966 10 C px 196 1.126048 8 C py
282 0.842058 11 C px 283 -0.815430 11 C py
Vector 358 Occ=0.000000D+00 E= 7.032249D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -1.091326 9 O dyz 233 1.052904 9 O dxz
241 0.809368 9 O dyz 239 -0.772291 9 O dxz
231 -0.740384 9 O dxx 254 -0.707833 10 C py
253 -0.695732 10 C px 281 0.664970 11 C s
159 0.661480 6 C s 212 0.564258 8 C dyz
Vector 359 Occ=0.000000D+00 E= 7.040310D+00
MO Center= -1.0D+00, 2.4D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.230247 3 O dyz 155 -1.048511 6 C s
41 -1.018175 2 N py 22 -0.853006 1 O dyz
86 -0.856802 3 O dyz 10 -0.793424 1 O s
99 0.783588 4 C py 68 0.766948 3 O s
42 -0.725465 2 N pz 97 -0.647833 4 C s
Vector 360 Occ=0.000000D+00 E= 7.046716D+00
MO Center= -4.8D-01, -2.7D+00, 5.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.324979 11 C s 97 -1.081678 4 C s
349 -0.949882 13 O dxz 252 -0.941760 10 C s
313 0.875328 12 N pz 378 0.783219 14 O dxz
339 -0.743798 13 O s 368 0.729001 14 O s
377 -0.692406 14 O dxy 194 0.688382 8 C s
Vector 361 Occ=0.000000D+00 E= 7.178029D+00
MO Center= -5.7D-01, -2.3D+00, 3.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.608849 12 N s 281 1.593646 11 C s
314 -1.500269 12 N s 312 -1.401579 12 N py
256 1.241309 10 C s 97 -1.107273 4 C s
254 -1.078148 10 C py 99 1.000665 4 C py
377 -1.005371 14 O dxy 351 0.971831 13 O dyz
Vector 362 Occ=0.000000D+00 E= 7.181939D+00
MO Center= -1.0D+00, 1.9D+00, -1.6D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.366798 2 N s 97 -2.223423 4 C s
283 1.770548 11 C py 43 1.654220 2 N s
100 1.533774 4 C pz 252 1.507945 10 C s
42 1.335867 2 N pz 41 -1.209000 2 N py
80 -1.086090 3 O dyz 57 1.020860 2 N dyz
Vector 363 Occ=0.000000D+00 E= 7.275674D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.381531 6 C s 155 -2.031550 6 C s
211 -1.749808 8 C dyy 223 1.612585 9 O s
209 1.349780 8 C dxy 151 1.277538 6 C s
256 -1.269768 10 C s 200 -1.189794 8 C py
101 -1.153871 4 C s 210 1.153333 8 C dxz
Vector 364 Occ=0.000000D+00 E= 7.285689D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.969526 9 O s 252 -4.086024 10 C s
155 -2.995888 6 C s 195 -2.972849 8 C px
208 -2.650512 8 C dxx 194 2.371083 8 C s
126 2.205192 5 C s 224 -2.215204 9 O px
196 2.093054 8 C py 225 1.978436 9 O py
Vector 365 Occ=0.000000D+00 E= 7.382635D+00
MO Center= -9.3D-01, 2.2D+00, -1.5D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.508979 3 O s 10 2.829102 1 O s
43 2.453450 2 N s 198 2.341635 8 C s
256 -2.178836 10 C s 70 -1.723394 3 O py
39 -1.611746 2 N s 281 -1.553950 11 C s
101 1.460892 4 C s 35 -1.392507 2 N s
Vector 366 Occ=0.000000D+00 E= 7.385327D+00
MO Center= -5.3D-01, -2.5D+00, 4.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.201896 14 O s 339 3.031639 13 O s
314 2.791074 12 N s 155 2.262465 6 C s
126 -1.959370 5 C s 312 1.871986 12 N py
194 -1.545362 8 C s 198 -1.535438 8 C s
310 -1.422992 12 N s 223 -1.360604 9 O s
Vector 367 Occ=0.000000D+00 E= 7.430469D+00
MO Center= -5.7D-01, -2.1D+00, 3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.928729 13 O s 368 -3.890719 14 O s
313 -2.674572 12 N pz 311 -2.403366 12 N px
68 1.651443 3 O s 252 1.258436 10 C s
10 -1.217632 1 O s 342 -1.187632 13 O pz
41 -1.174676 2 N py 369 -1.154218 14 O px
Vector 368 Occ=0.000000D+00 E= 7.450825D+00
MO Center= -1.0D+00, 1.6D+00, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.082765 1 O s 68 -4.085624 3 O s
41 3.457780 2 N py 99 -3.451348 4 C py
281 -3.013537 11 C s 42 2.580378 2 N pz
97 2.517825 4 C s 283 -2.418913 11 C py
13 1.764477 1 O pz 155 1.700828 6 C s
Vector 369 Occ=0.000000D+00 E= 8.567251D+00
MO Center= -3.9D-01, 1.3D-01, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.399236 11 C s 281 3.458410 11 C s
93 3.340815 4 C s 97 3.355531 4 C s
248 2.852123 10 C s 43 -2.437673 2 N s
252 2.414537 10 C s 289 -2.305319 11 C dxx
294 -2.308008 11 C dzz 292 -2.231214 11 C dyy
Vector 370 Occ=0.000000D+00 E= 8.647772D+00
MO Center= 7.5D-01, 1.2D+00, 9.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.845322 5 C s 151 4.439299 6 C s
155 4.069553 6 C s 126 3.502543 5 C s
159 -2.468975 6 C s 101 2.444144 4 C s
137 -2.149385 5 C dyy 139 -2.143320 5 C dzz
168 -2.147521 6 C dzz 134 -2.132200 5 C dxx
Vector 371 Occ=0.000000D+00 E= 8.798647D+00
MO Center= -3.9D-02, 1.5D-01, 2.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.713888 4 C s 252 -5.707147 10 C s
248 -4.267632 10 C s 93 4.116851 4 C s
314 3.150849 12 N s 43 -2.414073 2 N s
260 2.185340 10 C dxx 265 2.186894 10 C dzz
263 2.175109 10 C dyy 105 -2.140437 4 C dxx
Vector 372 Occ=0.000000D+00 E= 8.850378D+00
MO Center= 1.4D+00, -3.2D-01, 8.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.604188 8 C s 190 5.727590 8 C s
198 -3.188545 8 C s 202 -2.951420 8 C dxx
205 -2.930967 8 C dyy 207 -2.920072 8 C dzz
159 -2.673772 6 C s 208 -2.645903 8 C dxx
211 -2.535154 8 C dyy 213 -2.537313 8 C dzz
Vector 373 Occ=0.000000D+00 E= 8.948730D+00
MO Center= 7.7D-01, 8.8D-01, 8.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.165355 6 C s 126 -6.415971 5 C s
159 -4.851194 6 C s 194 -3.611209 8 C s
151 3.543210 6 C s 122 -3.290476 5 C s
256 2.451472 10 C s 281 2.367385 11 C s
101 2.301532 4 C s 169 -2.180116 6 C dxx
Vector 374 Occ=0.000000D+00 E= 9.015595D+00
MO Center= -2.1D-01, 2.4D-01, -7.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.357334 11 C s 97 -8.303985 4 C s
252 -6.921947 10 C s 126 4.389069 5 C s
277 3.464388 11 C s 155 -3.367702 6 C s
43 2.932174 2 N s 93 -2.834720 4 C s
248 -2.772929 10 C s 194 2.753700 8 C s
Vector 375 Occ=0.000000D+00 E= 1.270632D+01
MO Center= -7.5D-01, 8.9D-01, -8.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.058031 2 N s 35 5.845076 2 N s
306 -3.624103 12 N s 310 -3.631761 12 N s
47 -2.764178 2 N dxx 50 -2.743684 2 N dyy
52 -2.754551 2 N dzz 198 2.346276 8 C s
53 -2.250876 2 N dxx 56 -2.249002 2 N dyy
Vector 376 Occ=0.000000D+00 E= 1.271732D+01
MO Center= -5.0D-01, -1.1D+00, -4.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.215309 12 N s 306 5.793930 12 N s
39 4.130345 2 N s 35 3.530168 2 N s
318 -2.750646 12 N dxx 321 -2.761524 12 N dyy
323 -2.751654 12 N dzz 256 2.495631 10 C s
324 -2.288923 12 N dxx 327 -2.285550 12 N dyy
Vector 377 Occ=0.000000D+00 E= 1.779186D+01
MO Center= 1.6D-01, -1.1D+00, 8.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.698401 12 N s 223 -4.403635 9 O s
219 -4.173598 9 O s 364 3.953068 14 O s
43 -3.778800 2 N s 368 3.527945 14 O s
335 3.250154 13 O s 339 3.260679 13 O s
6 -2.838388 1 O s 343 -2.757486 13 O s
Vector 378 Occ=0.000000D+00 E= 1.781230D+01
MO Center= 5.7D-01, -1.8D+00, 6.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.081971 12 N s 223 5.082111 9 O s
219 4.742093 9 O s 364 3.930046 14 O s
335 3.806913 13 O s 368 3.764502 14 O s
339 3.488750 13 O s 43 3.301527 2 N s
372 -3.195874 14 O s 343 -3.021916 13 O s
Vector 379 Occ=0.000000D+00 E= 1.783739D+01
MO Center= -9.5D-02, 1.2D+00, -9.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.112691 2 N s 101 -5.183095 4 C s
6 4.787488 1 O s 10 4.632918 1 O s
159 4.428201 6 C s 223 -4.409359 9 O s
219 -4.049924 9 O s 64 4.021681 3 O s
68 3.874794 3 O s 72 -3.818519 3 O s
Vector 380 Occ=0.000000D+00 E= 1.801334D+01
MO Center= -8.2D-01, 6.7D-01, -8.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.296158 3 O s 14 -5.181936 1 O s
68 -5.153658 3 O s 64 -4.523118 3 O s
10 4.430341 1 O s 343 4.355839 13 O s
372 -3.916961 14 O s 6 3.894958 1 O s
159 -3.877075 6 C s 45 -3.685916 2 N py
Vector 381 Occ=0.000000D+00 E= 1.803507D+01
MO Center= -6.5D-01, -9.3D-01, -1.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.615206 13 O s 372 -5.814541 14 O s
339 -5.199541 13 O s 72 -5.045054 3 O s
368 4.592495 14 O s 14 4.432368 1 O s
335 -4.431163 13 O s 68 4.011258 3 O s
364 3.968559 14 O s 198 -3.897209 8 C s
Vector 382 Occ=0.000000D+00 E= 3.489953D+01
MO Center= 7.1D-01, 6.6D-01, 7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.468276 6 C s 101 4.444689 4 C s
155 4.318321 6 C s 151 3.659935 6 C s
314 -3.520616 12 N s 126 3.364468 5 C s
194 3.302467 8 C s 122 3.157592 5 C s
147 -2.704721 6 C s 43 -2.640340 2 N s
Vector 383 Occ=0.000000D+00 E= 3.563086D+01
MO Center= 2.7D-01, -3.4D-01, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.995034 8 C s 281 -5.018803 11 C s
277 -4.934720 11 C s 252 -3.420905 10 C s
273 3.166232 11 C s 190 2.944111 8 C s
198 -2.725374 8 C s 186 -2.678789 8 C s
211 -2.248750 8 C dyy 208 -2.072971 8 C dxx
Vector 384 Occ=0.000000D+00 E= 3.573095D+01
MO Center= 5.5D-01, 6.2D-01, 5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.030194 8 C s 126 -5.228888 5 C s
198 -4.703559 8 C s 122 -3.890912 5 C s
281 3.265590 11 C s 190 3.063787 8 C s
118 2.954531 5 C s 130 2.961664 5 C s
252 -2.806149 10 C s 159 -2.769320 6 C s
Vector 385 Occ=0.000000D+00 E= 3.586306D+01
MO Center= 8.4D-01, 4.4D-01, 8.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.973126 6 C s 159 -5.557567 6 C s
126 -5.074425 5 C s 252 -4.685913 10 C s
151 3.676557 6 C s 194 -3.383198 8 C s
147 -3.337324 6 C s 248 -3.152003 10 C s
101 2.862261 4 C s 169 -2.664321 6 C dxx
Vector 386 Occ=0.000000D+00 E= 3.613319D+01
MO Center= -1.9D-01, 5.8D-01, -6.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.430411 4 C s 252 -5.106943 10 C s
93 4.828068 4 C s 89 -3.704823 4 C s
43 -3.206916 2 N s 248 -3.222036 10 C s
111 -2.570307 4 C dxx 116 -2.469970 4 C dzz
114 -2.358919 4 C dyy 244 2.342914 10 C s
Vector 387 Occ=0.000000D+00 E= 3.646385D+01
MO Center= 4.6D-03, 3.1D-01, 1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.240330 11 C s 97 -6.828389 4 C s
252 -6.513838 10 C s 126 4.531401 5 C s
248 -3.406018 10 C s 277 3.384127 11 C s
194 3.331436 8 C s 155 -3.181177 6 C s
122 3.073360 5 C s 93 -2.830314 4 C s
Vector 388 Occ=0.000000D+00 E= 5.107739D+01
MO Center= -6.8D-01, 3.1D-01, -6.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.304154 2 N s 310 -5.183833 12 N s
35 4.258851 2 N s 306 -3.512597 12 N s
31 -3.472700 2 N s 198 2.969692 8 C s
302 2.865660 12 N s 256 -2.655338 10 C s
53 -2.120983 2 N dxx 58 -2.103915 2 N dzz
Vector 389 Occ=0.000000D+00 E= 5.116522D+01
MO Center= -5.8D-01, -5.5D-01, -2.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.523605 12 N s 39 5.648465 2 N s
306 4.200483 12 N s 302 -3.478198 12 N s
35 3.436497 2 N s 31 -2.870849 2 N s
256 2.595587 10 C s 327 -2.215859 12 N dyy
324 -2.136838 12 N dxx 329 -2.083846 12 N dzz
Vector 390 Occ=0.000000D+00 E= 6.750445D+01
MO Center= -4.0D-01, -1.5D+00, -2.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.496009 12 N s 368 4.496245 14 O s
43 -3.832918 2 N s 339 3.578896 13 O s
372 -3.581446 14 O s 364 3.351477 14 O s
343 -3.190151 13 O s 223 -2.921838 9 O s
256 -2.794629 10 C s 360 -2.783897 14 O s
Vector 391 Occ=0.000000D+00 E= 6.753694D+01
MO Center= 1.3D+00, -1.4D+00, 7.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.455504 9 O s 314 5.438370 12 N s
219 4.015100 9 O s 43 3.694538 2 N s
198 3.460009 8 C s 215 -3.443152 9 O s
343 -2.984476 13 O s 339 2.934448 13 O s
368 2.523632 14 O s 155 -2.413025 6 C s
Vector 392 Occ=0.000000D+00 E= 6.771955D+01
MO Center= -3.4D-01, 1.1D+00, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.128620 2 N s 101 -5.663857 4 C s
10 4.928444 1 O s 159 4.766127 6 C s
14 -4.124487 1 O s 223 -3.963317 9 O s
72 -3.882506 3 O s 68 3.745142 3 O s
6 3.448791 1 O s 103 -3.280162 4 C py
Vector 393 Occ=0.000000D+00 E= 6.834923D+01
MO Center= -7.3D-01, 3.5D-01, -6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.895470 3 O s 343 5.404045 13 O s
14 -5.283428 1 O s 68 -5.232234 3 O s
159 -4.734599 6 C s 372 -4.746811 14 O s
339 -4.180957 13 O s 10 4.090026 1 O s
45 -3.974177 2 N py 368 3.622616 14 O s
Vector 394 Occ=0.000000D+00 E= 6.846272D+01
MO Center= -6.4D-01, -5.3D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.207879 13 O s 72 -6.287805 3 O s
372 -6.161589 14 O s 14 5.357001 1 O s
339 -5.249622 13 O s 68 4.623157 3 O s
198 -4.439405 8 C s 368 4.400945 14 O s
45 4.137114 2 N py 317 -4.155498 12 N pz
center of mass
--------------
x = -0.01941967 y = -0.03935718 z = -0.03081199
moments of inertia (a.u.)
------------------
3427.194707348254 283.200680701203 -631.133011115101
283.200680701203 1644.554619752838 825.829359830678
-631.133011115101 825.829359830678 3408.970630132392
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.543061 0.026688 0.026688 0.489685
1 0 1 0 1.225016 0.514723 0.514723 0.195571
1 0 0 1 0.830778 0.434965 0.434965 -0.039151
2 2 0 0 -55.871294 -235.234097 -235.234097 414.596900
2 1 1 0 2.687804 69.024813 69.024813 -135.361822
2 1 0 1 -3.058592 -163.201671 -163.201671 323.344750
2 0 2 0 -63.191967 -689.005760 -689.005760 1314.819553
2 0 1 1 8.076494 205.801165 205.801165 -403.525836
2 0 0 2 -56.439464 -240.350286 -240.350286 424.261108
Line search:
step= 1.00 grad=-5.0D-07 hess= 2.0D-07 energy= -714.572685 mode=accept
new step= 1.00 predicted energy= -714.572685
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 12
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.42390616 1.58812392 -2.33074806
2 N 7.0000 -0.90770843 2.11800235 -1.37081895
3 O 8.0000 -0.69199193 3.30420761 -1.22673432
4 C 6.0000 -0.51733825 1.24389177 -0.27574542
5 C 6.0000 0.35753044 1.73791370 0.78435307
6 C 6.0000 1.30552573 0.90949785 1.24634771
7 H 1.0000 2.08672329 1.24877397 1.91315070
8 C 6.0000 1.44395357 -0.50871862 0.79556769
9 O 8.0000 2.37237011 -1.20112634 1.08782451
10 C 6.0000 0.18124746 -1.03873534 0.08960808
11 C 6.0000 -0.56468720 -0.07108111 -0.37057470
12 N 7.0000 -0.34301010 -2.35535534 0.46430911
13 O 8.0000 0.16632836 -2.90869938 1.41011358
14 O 8.0000 -1.25167382 -2.77126198 -0.22112376
15 H 1.0000 0.32103367 2.78962887 1.03970591
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 749.9230764274
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.4896853808 0.1955714029 -0.0391514898
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 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 : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37867E-06
Largest S eigenvalue : 5.54118E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.38D-06 1.65D-06 5.54D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Time after variat. SCF: 4897.0
Time prior to 1st pass: 4897.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250246
Stack Space remaining (MW): 62.26 62256748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -714.5726846818 -1.46D+03 4.99D-06 6.17D-07 4929.1
d= 0,ls=0.0,diis 2 -714.5726842292 4.53D-07 3.79D-06 5.30D-06 4960.2
Total DFT energy = -714.572684229158
One electron energy = -2462.123666693919
Coulomb energy = 1086.699303370979
Exchange-Corr. energy = -89.071397333665
Nuclear repulsion energy = 749.923076427447
Numeric. integr. density = 92.000005241639
Total iterative time = 63.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.928394D+01
MO Center= -6.9D-01, 3.3D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552763 3 O s 60 0.464463 3 O s
72 -0.049948 3 O s 68 0.037854 3 O s
43 0.036896 2 N s 101 -0.034783 4 C s
159 0.031228 6 C s
Vector 2 Occ=2.000000D+00 E=-1.928228D+01
MO Center= -1.4D+00, 1.6D+00, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552756 1 O s 2 0.464502 1 O s
14 -0.041714 1 O s 10 0.036449 1 O s
43 0.032296 2 N s
Vector 3 Occ=2.000000D+00 E=-1.927791D+01
MO Center= 2.4D+00, -1.2D+00, 1.1D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552698 9 O s 215 0.464505 9 O s
223 0.037684 9 O s
Vector 4 Occ=2.000000D+00 E=-1.927783D+01
MO Center= 1.7D-01, -2.9D+00, 1.4D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552710 13 O s 331 0.464442 13 O s
343 -0.047621 13 O s 339 0.037320 13 O s
314 0.036049 12 N s
Vector 5 Occ=2.000000D+00 E=-1.927557D+01
MO Center= -1.3D+00, -2.8D+00, -2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552756 14 O s 360 0.464513 14 O s
372 -0.041700 14 O s 368 0.035702 14 O s
314 0.026668 12 N s
Vector 6 Occ=2.000000D+00 E=-1.467083D+01
MO Center= -9.1D-01, 2.1D+00, -1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559289 2 N s 31 0.459266 2 N s
39 0.043246 2 N s
Vector 7 Occ=2.000000D+00 E=-1.466715D+01
MO Center= -3.4D-01, -2.4D+00, 4.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.559292 12 N s 302 0.459265 12 N s
310 0.042806 12 N s
Vector 8 Occ=2.000000D+00 E=-1.039462D+01
MO Center= 1.4D+00, -5.1D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565139 8 C s 186 0.455170 8 C s
194 0.054961 8 C s 190 0.025058 8 C s
Vector 9 Occ=2.000000D+00 E=-1.035911D+01
MO Center= -5.2D-01, 1.2D+00, -2.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564821 4 C s 89 0.454451 4 C s
97 0.063076 4 C s 93 0.031129 4 C s
Vector 10 Occ=2.000000D+00 E=-1.035375D+01
MO Center= 1.8D-01, -1.0D+00, 8.8D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.564257 10 C s 244 0.454106 10 C s
252 0.053712 10 C s 272 0.031157 11 C s
248 0.030887 10 C s 273 0.025165 11 C s
Vector 11 Occ=2.000000D+00 E=-1.034324D+01
MO Center= -5.6D-01, -7.3D-02, -3.7D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.563838 11 C s 273 0.453880 11 C s
281 0.053864 11 C s 277 0.035563 11 C s
243 -0.031425 10 C s 159 -0.029323 6 C s
244 -0.025259 10 C s
Vector 12 Occ=2.000000D+00 E=-1.032209D+01
MO Center= 3.6D-01, 1.7D+00, 7.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564808 5 C s 118 0.454718 5 C s
126 0.046025 5 C s 122 0.031011 5 C s
198 0.026244 8 C s
Vector 13 Occ=2.000000D+00 E=-1.030775D+01
MO Center= 1.3D+00, 9.1D-01, 1.2D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564795 6 C s 147 0.454769 6 C s
155 0.049038 6 C s 159 -0.037278 6 C s
101 0.029195 4 C s 151 0.028367 6 C s
Vector 14 Occ=2.000000D+00 E=-1.316930D+00
MO Center= -9.8D-01, 2.3D+00, -1.6D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.400566 2 N s 6 0.262903 1 O s
64 0.263708 3 O s 10 0.145617 1 O s
68 0.145305 3 O s 31 -0.140814 2 N s
39 0.123611 2 N s 30 -0.093409 2 N s
2 -0.090204 1 O s 60 -0.090453 3 O s
Vector 15 Occ=2.000000D+00 E=-1.312481D+00
MO Center= -4.3D-01, -2.6D+00, 5.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.402160 12 N s 335 0.267888 13 O s
364 0.260139 14 O s 339 0.144122 13 O s
368 0.141809 14 O s 302 -0.140956 12 N s
310 0.122819 12 N s 301 -0.093511 12 N s
331 -0.091658 13 O s 360 -0.089111 14 O s
Vector 16 Occ=2.000000D+00 E=-1.156771D+00
MO Center= 2.0D+00, -1.0D+00, 9.8D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.472566 9 O s 223 0.298891 9 O s
190 0.222204 8 C s 215 -0.160817 9 O s
214 -0.104355 9 O s 186 -0.097484 8 C s
220 -0.089629 9 O px 194 0.088393 8 C s
191 0.077839 8 C px 364 -0.068964 14 O s
Vector 17 Occ=2.000000D+00 E=-1.139438D+00
MO Center= -1.0D+00, 2.3D+00, -1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.354077 1 O s 64 -0.354988 3 O s
68 -0.242199 3 O s 10 0.239717 1 O s
37 -0.172251 2 N py 2 -0.120119 1 O s
60 0.120538 3 O s 33 -0.118547 2 N py
38 -0.110891 2 N pz 66 0.086716 3 O py
Vector 18 Occ=2.000000D+00 E=-1.134345D+00
MO Center= -4.0D-01, -2.6D+00, 5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.351908 13 O s 364 -0.350697 14 O s
339 0.230279 13 O s 368 -0.227321 14 O s
309 0.163393 12 N pz 307 0.140552 12 N px
331 -0.119022 13 O s 360 0.118575 14 O s
305 0.112748 12 N pz 303 0.097015 12 N px
Vector 19 Occ=2.000000D+00 E=-9.835770D-01
MO Center= -3.7D-02, 4.7D-01, 4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.276307 4 C s 277 0.263645 11 C s
248 0.206939 10 C s 122 0.190803 5 C s
151 0.125638 6 C s 89 -0.099991 4 C s
273 -0.096652 11 C s 190 0.090253 8 C s
223 -0.085913 9 O s 219 -0.082446 9 O s
Vector 20 Occ=2.000000D+00 E=-9.001871D-01
MO Center= -1.5D-01, -2.8D-01, 2.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.320099 10 C s 93 -0.208655 4 C s
122 -0.153580 5 C s 308 0.133900 12 N py
364 -0.117670 14 O s 244 -0.114918 10 C s
306 0.114180 12 N s 314 -0.114300 12 N s
335 -0.107089 13 O s 198 0.096479 8 C s
Vector 21 Occ=2.000000D+00 E=-8.630904D-01
MO Center= 4.0D-01, 1.1D+00, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.319280 6 C s 122 0.218693 5 C s
93 -0.166809 4 C s 277 -0.135801 11 C s
35 -0.126041 2 N s 190 0.120068 8 C s
147 -0.117205 6 C s 6 0.115303 1 O s
155 0.111083 6 C s 43 0.105542 2 N s
Vector 22 Occ=2.000000D+00 E=-7.883415D-01
MO Center= -3.0D-01, -3.3D-01, -2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.256707 11 C s 306 -0.215517 12 N s
250 0.154290 10 C py 335 0.152092 13 O s
35 -0.150021 2 N s 308 -0.143002 12 N py
364 0.137343 14 O s 95 -0.134025 4 C py
339 0.132901 13 O s 314 0.129789 12 N s
Vector 23 Occ=2.000000D+00 E=-7.437017D-01
MO Center= 3.8D-01, 6.9D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.263559 8 C s 122 -0.228499 5 C s
35 0.193115 2 N s 219 -0.147198 9 O s
151 0.136541 6 C s 6 -0.133881 1 O s
223 -0.126291 9 O s 10 -0.114623 1 O s
126 -0.113577 5 C s 64 -0.112808 3 O s
Vector 24 Occ=2.000000D+00 E=-6.737827D-01
MO Center= 2.2D-01, 4.6D-02, 3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.194989 12 N s 248 -0.177657 10 C s
151 0.176662 6 C s 122 -0.171837 5 C s
364 -0.143884 14 O s 256 0.141898 10 C s
368 -0.136962 14 O s 95 -0.134870 4 C py
277 0.131794 11 C s 335 -0.123813 13 O s
Vector 25 Occ=2.000000D+00 E=-6.603064D-01
MO Center= 3.1D-01, 9.1D-02, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.238328 8 C s 277 -0.165588 11 C s
93 0.162383 4 C s 35 -0.154605 2 N s
249 0.146472 10 C px 279 0.135833 11 C py
223 -0.127571 9 O s 219 -0.124416 9 O s
151 -0.121110 6 C s 6 0.119197 1 O s
Vector 26 Occ=2.000000D+00 E=-6.254356D-01
MO Center= -7.1D-01, 1.2D+00, -9.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.217258 3 O s 64 0.201563 3 O s
6 0.191853 1 O s 10 0.188592 1 O s
35 -0.186315 2 N s 38 0.146996 2 N pz
66 0.136276 3 O py 8 -0.130703 1 O py
339 0.128292 13 O s 335 0.126848 13 O s
Vector 27 Occ=2.000000D+00 E=-6.122699D-01
MO Center= -5.2D-01, -1.3D+00, -2.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.202244 14 O s 364 0.196267 14 O s
339 0.148342 13 O s 306 -0.144918 12 N s
367 -0.143238 14 O pz 335 0.139560 13 O s
307 0.132695 12 N px 308 0.131045 12 N py
336 0.129233 13 O px 256 -0.124616 10 C s
Vector 28 Occ=2.000000D+00 E=-6.046525D-01
MO Center= -7.7D-01, 1.4D+00, -1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.272931 2 N px 32 0.172685 2 N px
40 0.167712 2 N px 65 0.149504 3 O px
7 0.147485 1 O px 198 0.134022 8 C s
38 -0.121733 2 N pz 287 0.115666 11 C py
69 0.107873 3 O px 11 0.105927 1 O px
Vector 29 Occ=2.000000D+00 E=-5.991181D-01
MO Center= -3.3D-01, -1.0D+00, 1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.405256 6 C s 101 -0.275585 4 C s
308 -0.190465 12 N py 256 -0.165527 10 C s
252 0.163327 10 C s 103 -0.145840 4 C py
307 0.136472 12 N px 309 -0.133458 12 N pz
36 -0.132496 2 N px 338 -0.125945 13 O pz
Vector 30 Occ=2.000000D+00 E=-5.838272D-01
MO Center= -2.1D-01, 1.7D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.221117 8 C s 309 -0.168259 12 N pz
68 -0.163573 3 O s 10 0.149410 1 O s
37 0.141565 2 N py 130 -0.140377 5 C s
64 -0.139284 3 O s 66 -0.135176 3 O py
6 0.129164 1 O s 339 0.129276 13 O s
Vector 31 Occ=2.000000D+00 E=-5.670462D-01
MO Center= -5.8D-01, -6.7D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.272058 6 C s 339 0.195956 13 O s
101 -0.187440 4 C s 368 -0.187082 14 O s
335 0.167179 13 O s 10 -0.165938 1 O s
364 -0.157271 14 O s 309 -0.149884 12 N pz
68 0.145322 3 O s 66 0.134816 3 O py
Vector 32 Occ=2.000000D+00 E=-5.534592D-01
MO Center= 3.9D-01, -8.1D-02, 4.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.139829 9 O py 124 0.130845 5 C py
307 0.122640 12 N px 159 -0.118293 6 C s
368 0.115266 14 O s 256 0.111637 10 C s
152 0.108900 6 C px 219 -0.108536 9 O s
123 -0.107152 5 C px 10 -0.106467 1 O s
Vector 33 Occ=2.000000D+00 E=-5.493708D-01
MO Center= 8.6D-01, 1.5D-01, 5.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.179868 9 O px 219 0.175190 9 O s
223 0.173230 9 O s 192 0.137404 8 C py
216 0.126084 9 O px 224 0.123056 9 O px
124 -0.118194 5 C py 101 -0.107955 4 C s
66 0.100812 3 O py 190 -0.100887 8 C s
Vector 34 Occ=2.000000D+00 E=-5.101479D-01
MO Center= 1.4D+00, -1.5D-01, 9.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.190021 8 C px 223 -0.169000 9 O s
221 0.166382 9 O py 222 -0.154015 9 O pz
124 -0.127839 5 C py 187 0.124954 8 C px
219 -0.120858 9 O s 154 -0.119430 6 C pz
217 0.115185 9 O py 226 -0.114474 9 O pz
Vector 35 Occ=2.000000D+00 E=-4.906492D-01
MO Center= 1.5D+00, -3.8D-01, 7.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.205255 8 C pz 220 -0.190563 9 O px
222 0.175084 9 O pz 226 0.148376 9 O pz
152 -0.139648 6 C px 224 -0.135755 9 O px
189 0.131817 8 C pz 216 -0.129999 9 O px
197 0.122930 8 C pz 218 0.114805 9 O pz
Vector 36 Occ=2.000000D+00 E=-4.773757D-01
MO Center= 9.2D-01, 1.1D+00, 9.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.166491 7 H s 192 -0.144155 8 C py
389 -0.133394 15 H s 175 0.126750 7 H s
124 -0.124000 5 C py 154 0.119020 6 C pz
256 -0.118594 10 C s 93 0.113753 4 C s
220 -0.109644 9 O px 125 -0.106851 5 C pz
Vector 37 Occ=2.000000D+00 E=-4.289883D-01
MO Center= 3.1D-01, 2.6D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.331649 8 C s 130 -0.216726 5 C s
222 0.185779 9 O pz 101 0.184050 4 C s
94 0.166212 4 C px 159 -0.162218 6 C s
226 0.156135 9 O pz 98 0.154145 4 C px
280 -0.139403 11 C pz 102 0.136414 4 C px
Vector 38 Occ=2.000000D+00 E=-3.771590D-01
MO Center= -4.7D-01, 1.3D+00, -6.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.233917 3 O pz 71 0.215091 3 O pz
63 0.159538 3 O pz 65 0.143328 3 O px
9 0.141537 1 O pz 69 0.130541 3 O px
97 -0.119709 4 C s 280 0.120286 11 C pz
336 0.113330 13 O px 13 0.109863 1 O pz
Vector 39 Occ=2.000000D+00 E=-3.736913D-01
MO Center= 1.0D-01, -1.6D+00, 3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.245995 14 O py 370 0.220861 14 O py
252 -0.216059 10 C s 256 -0.212331 10 C s
159 0.191228 6 C s 221 -0.174886 9 O py
362 0.168905 14 O py 225 -0.153668 9 O py
257 -0.151060 10 C px 281 0.147623 11 C s
Vector 40 Occ=2.000000D+00 E=-3.711393D-01
MO Center= -7.2D-01, 1.7D+00, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.250663 1 O px 11 0.219386 1 O px
65 -0.220289 3 O px 69 -0.196775 3 O px
67 0.181956 3 O pz 3 0.168846 1 O px
71 0.162463 3 O pz 61 -0.147460 3 O px
63 0.122813 3 O pz 283 0.100354 11 C py
Vector 41 Occ=2.000000D+00 E=-3.645050D-01
MO Center= -4.8D-01, -6.2D-01, -1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.165449 14 O pz 336 0.159948 13 O px
281 0.158835 11 C s 371 0.146779 14 O pz
340 0.137408 13 O px 159 0.132515 6 C s
337 -0.129032 13 O py 365 -0.129223 14 O px
9 -0.125655 1 O pz 338 -0.117719 13 O pz
Vector 42 Occ=2.000000D+00 E=-3.617796D-01
MO Center= -7.2D-01, -5.2D-01, -5.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.309449 8 C s 8 0.207595 1 O py
130 -0.201268 5 C s 337 0.200173 13 O py
12 0.190810 1 O py 341 0.180750 13 O py
365 0.169282 14 O px 9 -0.156746 1 O pz
369 0.143682 14 O px 13 -0.142480 1 O pz
Vector 43 Occ=2.000000D+00 E=-3.529428D-01
MO Center= -4.6D-01, 2.4D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.235860 3 O pz 71 0.216415 3 O pz
8 0.208362 1 O py 336 -0.205431 13 O px
12 0.180552 1 O py 340 -0.178791 13 O px
63 0.160114 3 O pz 4 0.142285 1 O py
332 -0.139475 13 O px 337 -0.140051 13 O py
Vector 44 Occ=2.000000D+00 E=-3.491920D-01
MO Center= 3.6D-01, -1.4D-01, 2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.184984 9 O py 225 0.163499 9 O py
8 0.140580 1 O py 125 0.139146 5 C pz
154 0.130762 6 C pz 366 0.129924 14 O py
12 0.127745 1 O py 217 0.124700 9 O py
278 0.117146 11 C px 370 0.115262 14 O py
Vector 45 Occ=2.000000D+00 E=-3.405662D-01
MO Center= -4.2D-01, -1.5D+00, 9.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.240645 14 O py 370 0.226734 14 O py
367 -0.194258 14 O pz 371 -0.169939 14 O pz
256 -0.164685 10 C s 362 0.162221 14 O py
257 -0.159732 10 C px 341 -0.133669 13 O py
363 -0.132312 14 O pz 337 -0.128567 13 O py
Vector 46 Occ=2.000000D+00 E=-3.112327D-01
MO Center= 4.6D-01, -6.6D-02, 3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.188441 9 O pz 226 0.167680 9 O pz
94 -0.155107 4 C px 278 -0.149485 11 C px
249 0.134974 10 C px 218 0.127312 9 O pz
98 -0.124030 4 C px 282 -0.119500 11 C px
96 0.115871 4 C pz 100 0.111527 4 C pz
Vector 47 Occ=0.000000D+00 E=-1.928171D-01
MO Center= 8.0D-02, 2.8D-02, 1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.261422 6 C s 314 -0.234543 12 N s
278 -0.196527 11 C px 101 -0.191668 4 C s
281 0.190278 11 C s 282 -0.189195 11 C px
198 -0.161790 8 C s 280 -0.150291 11 C pz
43 -0.141710 2 N s 284 -0.137471 11 C pz
Vector 48 Occ=0.000000D+00 E=-1.175181D-01
MO Center= -6.2D-01, 6.1D-01, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.349577 6 C s 40 -0.266472 2 N px
36 -0.242857 2 N px 257 -0.241512 10 C px
256 -0.236128 10 C s 11 0.197399 1 O px
69 0.198052 3 O px 284 -0.190496 11 C pz
198 0.186611 8 C s 65 0.177439 3 O px
Vector 49 Occ=0.000000D+00 E=-1.125997D-01
MO Center= 1.9D-01, -5.9D-01, 4.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.491847 8 C s 256 -0.396133 10 C s
159 0.373265 6 C s 130 -0.300330 5 C s
257 -0.232813 10 C px 131 -0.205889 5 C px
259 -0.203717 10 C pz 197 -0.195535 8 C pz
252 -0.190186 10 C s 129 0.171036 5 C pz
Vector 50 Occ=0.000000D+00 E=-4.516562D-02
MO Center= 6.7D-02, -5.1D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.279008 10 C pz 131 0.276355 5 C px
259 -0.271558 10 C pz 43 0.237016 2 N s
133 -0.236934 5 C pz 159 0.229717 6 C s
162 0.223463 6 C pz 127 0.221493 5 C px
311 -0.216622 12 N px 104 0.214562 4 C pz
Vector 51 Occ=0.000000D+00 E=-3.564428D-02
MO Center= 3.9D-01, 6.2D-01, 2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.380500 8 C s 101 1.054008 4 C s
159 -0.969092 6 C s 130 -0.888934 5 C s
102 0.720280 4 C px 259 -0.683710 10 C pz
256 -0.648237 10 C s 314 0.617731 12 N s
257 -0.469295 10 C px 178 0.454815 7 H s
Vector 52 Occ=0.000000D+00 E=-1.051265D-02
MO Center= 1.0D+00, 2.3D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.368276 15 H s 178 1.964279 7 H s
132 -1.758862 5 C py 43 -1.378546 2 N s
160 -1.044799 6 C px 104 -0.972826 4 C pz
103 0.939262 4 C py 162 -0.929083 6 C pz
102 -0.782035 4 C px 130 -0.692728 5 C s
Vector 53 Occ=0.000000D+00 E= 1.508267D-02
MO Center= 6.2D-01, 7.5D-01, 5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.503805 2 N s 101 -2.424157 4 C s
103 -2.410215 4 C py 314 2.198719 12 N s
178 2.104951 7 H s 130 -1.917983 5 C s
104 1.341646 4 C pz 285 -1.264685 11 C s
257 1.118541 10 C px 72 -1.108298 3 O s
Vector 54 Occ=0.000000D+00 E= 1.681784D-02
MO Center= 8.7D-01, 8.6D-01, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.313887 6 C s 101 -3.805490 4 C s
391 -2.956152 15 H s 178 2.839783 7 H s
103 -2.799870 4 C py 132 2.781649 5 C py
314 -2.110163 12 N s 160 -2.030271 6 C px
162 -1.901417 6 C pz 43 1.880596 2 N s
Vector 55 Occ=0.000000D+00 E= 2.615196D-02
MO Center= 6.4D-01, 1.1D+00, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -3.569644 15 H s 178 3.454489 7 H s
159 3.116405 6 C s 132 2.688108 5 C py
256 -2.541067 10 C s 257 -2.376208 10 C px
198 2.346385 8 C s 160 -2.230265 6 C px
43 -1.529197 2 N s 161 -1.501321 6 C py
Vector 56 Occ=0.000000D+00 E= 3.848180D-02
MO Center= 3.4D-01, 8.4D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.558187 5 C pz 161 -1.411657 6 C py
199 -1.293014 8 C px 101 1.280235 4 C s
256 -1.236625 10 C s 257 -1.154886 10 C px
198 1.084423 8 C s 14 0.952468 1 O s
72 0.845310 3 O s 372 -0.779492 14 O s
Vector 57 Occ=0.000000D+00 E= 5.407925D-02
MO Center= 3.5D-02, -2.0D-01, 3.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.110487 8 C s 130 -9.036758 5 C s
258 -4.761560 10 C py 256 -3.495555 10 C s
103 -3.407740 4 C py 104 3.325325 4 C pz
287 3.311131 11 C py 43 3.173249 2 N s
161 2.995714 6 C py 102 2.747852 4 C px
Vector 58 Occ=0.000000D+00 E= 5.523935D-02
MO Center= -6.1D-01, 2.1D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.175072 6 C s 178 -2.388085 7 H s
43 -2.224340 2 N s 14 2.000174 1 O s
101 -1.984880 4 C s 391 1.926737 15 H s
161 1.628518 6 C py 199 1.593760 8 C px
314 -1.574737 12 N s 131 -1.549847 5 C px
Vector 59 Occ=0.000000D+00 E= 6.500481D-02
MO Center= 1.5D+00, 3.3D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.584919 4 C s 159 -10.175727 6 C s
198 7.668221 8 C s 133 4.056248 5 C pz
104 3.873649 4 C pz 131 3.856266 5 C px
199 -3.629936 8 C px 102 3.523986 4 C px
314 -3.168608 12 N s 130 -3.116421 5 C s
Vector 60 Occ=0.000000D+00 E= 7.123809D-02
MO Center= 3.7D-01, 4.3D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.375516 8 C s 256 -7.315931 10 C s
130 -6.860015 5 C s 259 -5.004307 10 C pz
257 -4.447483 10 C px 287 3.773041 11 C py
101 3.495653 4 C s 199 -2.803503 8 C px
285 -2.561300 11 C s 102 2.505358 4 C px
Vector 61 Occ=0.000000D+00 E= 7.934332D-02
MO Center= 4.5D-01, 6.4D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.455852 6 C s 43 3.250608 2 N s
256 2.788511 10 C s 161 2.362703 6 C py
201 2.331177 8 C pz 200 2.098650 8 C py
257 2.070809 10 C px 102 2.057420 4 C px
72 -1.839649 3 O s 14 -1.786146 1 O s
Vector 62 Occ=0.000000D+00 E= 9.867879D-02
MO Center= 1.9D-01, 1.1D+00, 5.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.268009 6 C s 132 6.391541 5 C py
391 -5.959804 15 H s 257 -4.622584 10 C px
314 -4.358402 12 N s 287 3.724905 11 C py
201 -3.195078 8 C pz 160 3.000647 6 C px
199 -2.977099 8 C px 286 2.938676 11 C px
Vector 63 Occ=0.000000D+00 E= 1.003112D-01
MO Center= 9.4D-01, 1.0D+00, 6.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.358122 6 C s 256 -8.087512 10 C s
200 -6.364651 8 C py 257 -6.000526 10 C px
178 5.209183 7 H s 104 -4.130575 4 C pz
259 -4.116297 10 C pz 43 -3.937982 2 N s
162 -3.816123 6 C pz 287 3.648517 11 C py
Vector 64 Occ=0.000000D+00 E= 1.030271D-01
MO Center= 1.0D+00, 6.8D-01, 7.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.640287 4 C s 178 -3.347013 7 H s
198 3.279276 8 C s 133 3.000452 5 C pz
131 2.769889 5 C px 200 -2.705263 8 C py
391 -2.427567 15 H s 287 2.067556 11 C py
227 -1.931610 9 O s 259 1.691223 10 C pz
Vector 65 Occ=0.000000D+00 E= 1.124950D-01
MO Center= -9.8D-02, -4.3D-01, 8.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.648564 6 C s 101 -8.349883 4 C s
198 -7.024905 8 C s 103 -5.072432 4 C py
43 4.603237 2 N s 102 -3.872259 4 C px
130 3.852541 5 C s 200 -3.601501 8 C py
372 3.248574 14 O s 133 -3.144203 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.193028D-01
MO Center= 6.0D-01, 5.6D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.476867 8 C s 256 -11.474908 10 C s
259 -8.520567 10 C pz 314 7.575247 12 N s
257 -7.003465 10 C px 133 5.566218 5 C pz
162 -5.284538 6 C pz 287 5.179534 11 C py
199 -5.151030 8 C px 200 -5.151345 8 C py
Vector 67 Occ=0.000000D+00 E= 1.221166D-01
MO Center= 3.5D-01, 4.0D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.101441 10 C px 256 3.909783 10 C s
178 -3.799477 7 H s 132 -3.533110 5 C py
259 3.481015 10 C pz 200 2.983624 8 C py
161 2.961115 6 C py 314 -2.963479 12 N s
288 -2.801866 11 C pz 343 2.639012 13 O s
Vector 68 Occ=0.000000D+00 E= 1.248332D-01
MO Center= 3.1D-02, 4.1D-01, 3.7D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.322832 4 C s 198 8.964064 8 C s
256 -7.947171 10 C s 259 -7.149108 10 C pz
103 5.168239 4 C py 102 5.124176 4 C px
131 4.975782 5 C px 200 -4.512543 8 C py
130 -4.160689 5 C s 257 -4.061675 10 C px
Vector 69 Occ=0.000000D+00 E= 1.300228D-01
MO Center= 3.8D-01, 4.2D-01, 6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -18.026392 8 C s 159 17.286989 6 C s
101 -14.858648 4 C s 130 12.791412 5 C s
103 -8.780275 4 C py 43 8.628148 2 N s
314 -7.043973 12 N s 258 -5.169075 10 C py
133 -4.600915 5 C pz 131 -4.376663 5 C px
Vector 70 Occ=0.000000D+00 E= 1.332667D-01
MO Center= 8.4D-01, 1.7D+00, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.884591 6 C s 132 11.854679 5 C py
101 -10.284764 4 C s 391 -9.196802 15 H s
160 -8.783904 6 C px 178 8.107652 7 H s
102 -5.763512 4 C px 256 -5.511766 10 C s
198 5.348874 8 C s 257 -5.191956 10 C px
Vector 71 Occ=0.000000D+00 E= 1.347975D-01
MO Center= 2.3D-01, 3.7D-02, 3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 6.093344 6 C py 130 -4.734057 5 C s
198 4.742338 8 C s 43 4.347641 2 N s
160 -3.498210 6 C px 201 3.498273 8 C pz
199 3.466076 8 C px 286 3.275946 11 C px
101 -3.039355 4 C s 72 -2.979556 3 O s
Vector 72 Occ=0.000000D+00 E= 1.456204D-01
MO Center= 1.5D-01, 2.4D-01, 7.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.579206 6 C s 256 -15.342548 10 C s
101 -14.493396 4 C s 198 8.107662 8 C s
314 6.961359 12 N s 257 -6.801949 10 C px
200 -6.595367 8 C py 130 -5.993387 5 C s
131 -5.435147 5 C px 285 -4.927641 11 C s
Vector 73 Occ=0.000000D+00 E= 1.545434D-01
MO Center= 2.2D-01, 6.5D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.172515 6 C s 256 -16.887275 10 C s
198 15.366226 8 C s 200 -10.898569 8 C py
257 -9.194127 10 C px 199 -8.800499 8 C px
130 -7.276610 5 C s 201 -6.708097 8 C pz
131 -5.633996 5 C px 101 -5.070361 4 C s
Vector 74 Occ=0.000000D+00 E= 1.603821D-01
MO Center= 2.6D-01, 4.3D-01, -3.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.328962 6 C s 200 -9.957942 8 C py
256 -9.230140 10 C s 257 -8.859264 10 C px
201 -7.591454 8 C pz 72 6.005718 3 O s
45 -5.320181 2 N py 161 -5.236372 6 C py
104 5.024336 4 C pz 130 4.127627 5 C s
Vector 75 Occ=0.000000D+00 E= 1.646042D-01
MO Center= 1.8D-02, -3.7D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.522114 10 C s 159 -9.990448 6 C s
198 -9.025101 8 C s 199 8.623133 8 C px
200 8.333702 8 C py 43 -7.139211 2 N s
314 -6.895832 12 N s 285 6.183926 11 C s
372 5.619010 14 O s 161 5.372210 6 C py
Vector 76 Occ=0.000000D+00 E= 1.696968D-01
MO Center= -2.0D-01, 5.5D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.371324 4 C s 43 19.107562 2 N s
257 17.364067 10 C px 103 -17.079893 4 C py
198 -15.446436 8 C s 256 13.554090 10 C s
259 11.228255 10 C pz 133 -10.910200 5 C pz
131 -10.309901 5 C px 200 9.457473 8 C py
Vector 77 Occ=0.000000D+00 E= 1.759847D-01
MO Center= -1.5D-01, -1.4D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.125471 6 C s 101 -17.892990 4 C s
104 -12.635485 4 C pz 314 -12.611398 12 N s
131 -12.395682 5 C px 43 -9.686815 2 N s
133 -8.969805 5 C pz 160 -7.914287 6 C px
161 7.251253 6 C py 258 -6.210245 10 C py
Vector 78 Occ=0.000000D+00 E= 1.833005D-01
MO Center= -3.6D-01, -7.4D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 49.406926 8 C s 130 -33.985670 5 C s
256 -18.092194 10 C s 257 -12.889489 10 C px
104 12.542000 4 C pz 43 11.916020 2 N s
259 -11.322390 10 C pz 101 9.721451 4 C s
287 8.546235 11 C py 285 -8.459223 11 C s
Vector 79 Occ=0.000000D+00 E= 1.867934D-01
MO Center= 1.4D-01, -5.1D-02, -2.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.015510 8 C s 130 -23.737028 5 C s
314 -15.700693 12 N s 101 13.858229 4 C s
258 -13.395406 10 C py 159 -12.548931 6 C s
287 9.809193 11 C py 257 -8.031791 10 C px
104 6.769445 4 C pz 343 6.448804 13 O s
Vector 80 Occ=0.000000D+00 E= 1.925968D-01
MO Center= 3.6D-01, 2.8D-01, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 63.911747 6 C s 101 -48.863484 4 C s
131 -24.608589 5 C px 103 -20.335652 4 C py
104 -19.744680 4 C pz 133 -16.390780 5 C pz
161 15.418014 6 C py 160 -14.864181 6 C px
256 -14.237983 10 C s 130 -14.035674 5 C s
Vector 81 Occ=0.000000D+00 E= 1.991730D-01
MO Center= 3.4D-02, 3.8D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 24.184281 8 C s 130 -20.603371 5 C s
161 18.595680 6 C py 101 -15.417700 4 C s
159 14.764482 6 C s 133 -13.834421 5 C pz
131 -13.706996 5 C px 160 -10.438144 6 C px
200 9.197650 8 C py 103 -7.454179 4 C py
Vector 82 Occ=0.000000D+00 E= 2.005800D-01
MO Center= 1.1D-01, 5.7D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 38.037103 6 C s 198 29.094211 8 C s
130 -18.203842 5 C s 101 -16.697006 4 C s
256 -16.279441 10 C s 257 -13.921666 10 C px
131 -12.806704 5 C px 161 9.361229 6 C py
133 -9.099531 5 C pz 259 -8.829901 10 C pz
Vector 83 Occ=0.000000D+00 E= 2.058216D-01
MO Center= 9.4D-01, 2.2D-02, 4.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 39.915980 6 C py 198 30.814686 8 C s
130 -30.632996 5 C s 200 28.167285 8 C py
256 27.411220 10 C s 257 22.299585 10 C px
131 -19.407674 5 C px 159 -17.878226 6 C s
133 -17.489364 5 C pz 160 -17.482556 6 C px
Vector 84 Occ=0.000000D+00 E= 2.099183D-01
MO Center= -7.5D-01, 3.5D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.947420 8 C s 130 -18.068336 5 C s
161 14.771341 6 C py 131 -10.868528 5 C px
43 10.697799 2 N s 200 7.875242 8 C py
101 -7.226517 4 C s 201 6.611959 8 C pz
259 -6.216914 10 C pz 160 -5.587990 6 C px
Vector 85 Occ=0.000000D+00 E= 2.208581D-01
MO Center= 5.1D-02, -9.3D-01, 9.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 21.498473 10 C s 257 16.378115 10 C px
259 13.620623 10 C pz 314 -11.873502 12 N s
161 11.643968 6 C py 200 10.900708 8 C py
103 -8.530796 4 C py 343 8.122050 13 O s
315 -7.659487 12 N px 159 -7.132374 6 C s
Vector 86 Occ=0.000000D+00 E= 2.336501D-01
MO Center= -2.3D-01, -9.9D-03, 5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 36.852501 6 C s 101 -21.443436 4 C s
256 -14.017380 10 C s 198 -13.036494 8 C s
130 11.000703 5 C s 257 -9.934178 10 C px
200 -9.788986 8 C py 161 -9.515569 6 C py
102 -8.915007 4 C px 104 -8.083801 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.446044D-01
MO Center= -6.6D-01, 4.6D-01, -1.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 18.425910 10 C s 161 16.919156 6 C py
131 -13.404313 5 C px 133 -13.383595 5 C pz
257 12.663982 10 C px 287 -12.605120 11 C py
101 -12.205292 4 C s 200 12.108546 8 C py
314 -10.505290 12 N s 199 7.770228 8 C px
Vector 88 Occ=0.000000D+00 E= 2.461364D-01
MO Center= 1.4D-02, 1.0D+00, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -34.744595 6 C s 101 33.409297 4 C s
43 -16.485005 2 N s 131 14.038753 5 C px
133 13.352377 5 C pz 103 11.533742 4 C py
161 -9.964144 6 C py 102 8.023963 4 C px
160 7.976720 6 C px 287 7.195135 11 C py
Vector 89 Occ=0.000000D+00 E= 2.515842D-01
MO Center= -2.2D-01, -1.3D-01, -8.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 40.214812 6 C s 256 -27.212313 10 C s
101 -17.856997 4 C s 198 17.610036 8 C s
257 -16.217851 10 C px 200 -11.809715 8 C py
287 9.773458 11 C py 130 -9.518445 5 C s
132 9.510160 5 C py 259 -8.520502 10 C pz
Vector 90 Occ=0.000000D+00 E= 2.588262D-01
MO Center= -2.4D-01, 1.2D+00, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.291572 12 N s 132 -10.115066 5 C py
256 -9.851681 10 C s 159 9.345724 6 C s
101 -8.357792 4 C s 391 7.991714 15 H s
43 6.866968 2 N s 198 -6.351125 8 C s
285 -6.000219 11 C s 259 -5.773981 10 C pz
Vector 91 Occ=0.000000D+00 E= 2.673028D-01
MO Center= 1.6D+00, -8.1D-01, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.431770 8 C s 159 16.188154 6 C s
130 -14.993673 5 C s 101 -11.946968 4 C s
161 10.335276 6 C py 131 -10.181638 5 C px
133 -6.836751 5 C pz 259 -6.543027 10 C pz
317 6.382101 12 N pz 256 -6.259618 10 C s
Vector 92 Occ=0.000000D+00 E= 2.761443D-01
MO Center= -3.4D-01, 4.3D-01, -4.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -18.248018 10 C px 256 -17.680077 10 C s
101 17.227490 4 C s 161 -16.060886 6 C py
200 -15.327150 8 C py 133 14.833907 5 C pz
103 12.948740 4 C py 131 12.531046 5 C px
259 -11.300096 10 C pz 199 -9.166706 8 C px
Vector 93 Occ=0.000000D+00 E= 2.833518D-01
MO Center= 4.9D-02, 5.6D-01, -1.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.667351 10 C s 161 14.663259 6 C py
259 14.044161 10 C pz 314 -13.814811 12 N s
131 -11.994134 5 C px 103 -11.407203 4 C py
133 -9.807054 5 C pz 200 8.980090 8 C py
258 -8.393589 10 C py 285 7.580858 11 C s
Vector 94 Occ=0.000000D+00 E= 2.899728D-01
MO Center= 6.4D-01, -4.6D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 13.808305 8 C py 160 -11.960804 6 C px
103 -9.115155 4 C py 130 -7.859542 5 C s
258 -7.289036 10 C py 101 -7.105679 4 C s
257 6.576457 10 C px 256 6.477231 10 C s
43 6.405320 2 N s 132 6.081894 5 C py
Vector 95 Occ=0.000000D+00 E= 2.935520D-01
MO Center= -1.1D-01, 2.9D-01, 6.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 24.318649 6 C py 130 -16.343119 5 C s
133 -15.124976 5 C pz 256 14.589433 10 C s
200 14.412416 8 C py 198 13.355382 8 C s
131 -12.992411 5 C px 160 -11.429651 6 C px
257 10.645627 10 C px 101 -10.040034 4 C s
Vector 96 Occ=0.000000D+00 E= 2.967206D-01
MO Center= 3.8D-01, -2.3D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.102340 4 C pz 159 -8.769830 6 C s
101 6.064260 4 C s 43 5.118774 2 N s
160 5.046047 6 C px 162 4.948549 6 C pz
257 4.897030 10 C px 46 -4.650018 2 N pz
314 4.285029 12 N s 131 4.188239 5 C px
Vector 97 Occ=0.000000D+00 E= 3.007243D-01
MO Center= -5.2D-02, 6.5D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.982782 12 N s 159 6.870082 6 C s
198 -6.674285 8 C s 287 6.216930 11 C py
256 -6.086135 10 C s 130 5.754643 5 C s
200 -4.921393 8 C py 101 -4.572316 4 C s
43 -4.470943 2 N s 103 -4.009836 4 C py
Vector 98 Occ=0.000000D+00 E= 3.057297D-01
MO Center= -7.1D-01, 5.1D-01, -6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 27.658049 8 C s 101 23.217191 4 C s
159 -20.370577 6 C s 103 14.822657 4 C py
130 -14.202922 5 C s 102 11.374249 4 C px
45 -10.044715 2 N py 257 -8.843481 10 C px
72 8.135002 3 O s 44 -7.981979 2 N px
Vector 99 Occ=0.000000D+00 E= 3.112221D-01
MO Center= -1.6D-01, -3.4D-01, 3.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.326452 8 C s 130 -19.143771 5 C s
161 13.697072 6 C py 314 10.027401 12 N s
102 9.812787 4 C px 43 -8.682660 2 N s
200 8.605015 8 C py 159 -8.559621 6 C s
131 -7.160307 5 C px 101 6.911991 4 C s
Vector 100 Occ=0.000000D+00 E= 3.184654D-01
MO Center= 1.1D-01, 4.6D-02, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.255014 4 C s 159 -39.302906 6 C s
131 21.167934 5 C px 104 16.821378 4 C pz
161 -16.814743 6 C py 133 15.888958 5 C pz
103 11.665549 4 C py 160 10.422298 6 C px
287 8.517192 11 C py 198 8.253738 8 C s
Vector 101 Occ=0.000000D+00 E= 3.275960D-01
MO Center= 5.8D-01, -6.8D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.369423 8 C s 159 27.389976 6 C s
130 -22.584187 5 C s 101 -16.242348 4 C s
256 -14.860069 10 C s 160 -12.931896 6 C px
161 11.513661 6 C py 131 -11.212322 5 C px
132 10.557967 5 C py 257 -9.235344 10 C px
Vector 102 Occ=0.000000D+00 E= 3.361791D-01
MO Center= 5.1D-01, -9.5D-02, -4.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.282451 6 C s 101 -12.463714 4 C s
198 12.389279 8 C s 130 -10.586458 5 C s
131 -10.599766 5 C px 161 8.129699 6 C py
103 -7.788795 4 C py 133 -6.642300 5 C pz
104 -6.515768 4 C pz 259 -6.157160 10 C pz
Vector 103 Occ=0.000000D+00 E= 3.389647D-01
MO Center= 1.9D-02, 7.9D-01, 4.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.148552 6 C s 101 -8.303674 4 C s
287 -8.293599 11 C py 45 -8.176251 2 N py
288 6.929212 11 C pz 103 6.130201 4 C py
132 6.055411 5 C py 161 -5.781599 6 C py
259 -5.780327 10 C pz 130 5.638949 5 C s
Vector 104 Occ=0.000000D+00 E= 3.396855D-01
MO Center= 1.1D+00, -8.9D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.083215 6 C s 259 -8.192629 10 C pz
104 -7.997376 4 C pz 101 -7.856757 4 C s
288 7.823023 11 C pz 201 7.444333 8 C pz
317 6.197498 12 N pz 199 5.740046 8 C px
161 5.126167 6 C py 198 -5.070877 8 C s
Vector 105 Occ=0.000000D+00 E= 3.497046D-01
MO Center= -1.5D-01, -5.1D-01, 8.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 44.740663 6 C s 101 -25.574959 4 C s
256 -15.627817 10 C s 257 -15.521016 10 C px
103 -10.517572 4 C py 131 -10.465651 5 C px
132 10.252089 5 C py 102 -9.494673 4 C px
104 -9.285690 4 C pz 315 8.788534 12 N px
Vector 106 Occ=0.000000D+00 E= 3.562517D-01
MO Center= 1.1D-02, -1.7D+00, 5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.444710 6 C s 101 -17.616337 4 C s
257 -15.991540 10 C px 256 -14.416697 10 C s
198 13.949760 8 C s 104 -11.271046 4 C pz
130 -10.920049 5 C s 131 -8.131838 5 C px
259 -8.024239 10 C pz 288 7.934479 11 C pz
Vector 107 Occ=0.000000D+00 E= 3.624705D-01
MO Center= -3.6D-02, -6.6D-01, -6.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 32.111998 10 C s 257 25.290051 10 C px
200 21.275150 8 C py 259 19.990240 10 C pz
198 -19.135440 8 C s 103 -17.766685 4 C py
101 -14.292065 4 C s 161 14.032787 6 C py
199 13.363716 8 C px 201 10.971165 8 C pz
Vector 108 Occ=0.000000D+00 E= 3.768903D-01
MO Center= 1.8D-01, 7.2D-01, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -14.005802 10 C s 43 13.882242 2 N s
101 11.830616 4 C s 257 -11.570981 10 C px
161 -11.380921 6 C py 200 -10.365646 8 C py
201 -7.859551 8 C pz 104 7.797613 4 C pz
133 7.760161 5 C pz 131 7.702740 5 C px
Vector 109 Occ=0.000000D+00 E= 3.807731D-01
MO Center= 2.0D-01, -9.5D-01, 4.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.791877 8 C s 101 21.141305 4 C s
256 -15.228938 10 C s 159 -13.226350 6 C s
130 -12.053602 5 C s 257 -11.803488 10 C px
104 11.733465 4 C pz 133 10.787833 5 C pz
131 9.631024 5 C px 102 9.043962 4 C px
Vector 110 Occ=0.000000D+00 E= 3.853641D-01
MO Center= -3.4D-02, -8.8D-01, 9.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -25.554056 12 N s 198 24.318713 8 C s
43 17.399451 2 N s 130 -17.485825 5 C s
200 15.733149 8 C py 372 11.155708 14 O s
258 -10.479113 10 C py 161 10.284538 6 C py
159 -9.790594 6 C s 132 9.465371 5 C py
Vector 111 Occ=0.000000D+00 E= 3.871068D-01
MO Center= -2.3D-01, -4.0D-01, -5.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.040263 4 C s 161 -13.335598 6 C py
131 11.618173 5 C px 133 10.583908 5 C pz
256 -10.560518 10 C s 200 -8.934085 8 C py
159 -8.561836 6 C s 199 -7.685143 8 C px
103 7.607476 4 C py 257 -7.464232 10 C px
Vector 112 Occ=0.000000D+00 E= 3.951048D-01
MO Center= 2.9D-01, -4.9D-02, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 23.033791 12 N s 198 20.420778 8 C s
130 -14.758025 5 C s 256 -11.593998 10 C s
259 -11.478568 10 C pz 343 -11.411543 13 O s
258 6.051679 10 C py 199 -5.577937 8 C px
317 5.225412 12 N pz 287 5.029776 11 C py
Vector 113 Occ=0.000000D+00 E= 4.021132D-01
MO Center= -3.4D-01, 8.3D-01, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.706064 2 N s 101 -14.454321 4 C s
14 -11.368717 1 O s 133 -9.043007 5 C pz
161 8.833841 6 C py 159 7.700266 6 C s
314 7.537001 12 N s 131 -7.441673 5 C px
287 -7.272243 11 C py 258 6.309015 10 C py
Vector 114 Occ=0.000000D+00 E= 4.163304D-01
MO Center= 1.4D-01, 6.5D-01, -1.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 45.574020 6 C s 43 29.091720 2 N s
101 -28.285822 4 C s 256 -27.168046 10 C s
314 26.238616 12 N s 200 -14.628202 8 C py
72 -11.713169 3 O s 259 -11.306711 10 C pz
103 -10.065109 4 C py 257 -9.384575 10 C px
Vector 115 Occ=0.000000D+00 E= 4.275088D-01
MO Center= 3.3D-01, 5.6D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.987765 6 C s 256 -10.723768 10 C s
101 -9.129257 4 C s 194 -8.016615 8 C s
257 -7.774991 10 C px 372 7.692811 14 O s
200 -6.316350 8 C py 72 -4.960786 3 O s
315 4.717424 12 N px 343 -4.431060 13 O s
Vector 116 Occ=0.000000D+00 E= 4.326471D-01
MO Center= 1.6D-01, -4.5D-01, 7.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.813839 6 C s 101 -18.450060 4 C s
131 -11.557413 5 C px 281 -9.650813 11 C s
103 -8.587098 4 C py 133 -8.530144 5 C pz
256 -8.181936 10 C s 198 7.551012 8 C s
372 -7.498324 14 O s 161 6.752426 6 C py
Vector 117 Occ=0.000000D+00 E= 4.423689D-01
MO Center= 1.3D-01, 5.4D-01, 5.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.795150 6 C s 198 7.723797 8 C s
281 7.702079 11 C s 126 7.100025 5 C s
155 -5.871756 6 C s 101 -5.210518 4 C s
343 4.505239 13 O s 288 4.284357 11 C pz
104 -4.153228 4 C pz 259 -4.045889 10 C pz
Vector 118 Occ=0.000000D+00 E= 4.712863D-01
MO Center= 4.0D-01, 6.7D-01, 4.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.648960 2 N s 252 13.626612 10 C s
256 11.354051 10 C s 198 -10.841208 8 C s
97 -9.217621 4 C s 257 8.986893 10 C px
14 -8.141870 1 O s 200 8.022060 8 C py
199 7.152482 8 C px 126 -6.528593 5 C s
Vector 119 Occ=0.000000D+00 E= 4.840367D-01
MO Center= -4.6D-02, 1.1D+00, -2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.837068 3 O s 14 -13.699325 1 O s
45 -12.064247 2 N py 198 10.894553 8 C s
101 10.033187 4 C s 103 9.338231 4 C py
314 -9.064467 12 N s 257 -8.618018 10 C px
46 -7.772406 2 N pz 252 -7.353426 10 C s
Vector 120 Occ=0.000000D+00 E= 4.891821D-01
MO Center= -1.6D-01, -2.7D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 18.224370 13 O s 159 -14.448389 6 C s
72 12.296737 3 O s 314 -12.137496 12 N s
317 -10.557372 12 N pz 372 -10.599421 14 O s
315 -10.260608 12 N px 43 -9.597385 2 N s
101 8.307191 4 C s 256 8.193547 10 C s
Vector 121 Occ=0.000000D+00 E= 5.011040D-01
MO Center= -1.8D-02, 6.8D-01, 4.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.202249 3 O s 45 -13.703946 2 N py
343 -13.561597 13 O s 103 13.138070 4 C py
14 -11.975940 1 O s 101 9.828478 4 C s
259 -9.574644 10 C pz 256 -9.494508 10 C s
372 9.472864 14 O s 317 8.853237 12 N pz
Vector 122 Occ=0.000000D+00 E= 5.043239D-01
MO Center= 2.0D-01, -7.8D-02, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.851276 6 C s 161 -8.249046 6 C py
198 -8.217046 8 C s 314 7.979802 12 N s
256 -7.903098 10 C s 372 -7.881257 14 O s
101 -6.454653 4 C s 43 5.867270 2 N s
200 -5.445332 8 C py 72 -5.411753 3 O s
Vector 123 Occ=0.000000D+00 E= 5.143670D-01
MO Center= -4.5D-01, -3.3D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.535925 6 C s 198 16.679922 8 C s
372 15.962614 14 O s 130 -14.045959 5 C s
101 -12.838644 4 C s 256 -11.460643 10 C s
131 -9.774769 5 C px 257 -9.360240 10 C px
317 9.287620 12 N pz 314 -9.040418 12 N s
Vector 124 Occ=0.000000D+00 E= 5.172347D-01
MO Center= 2.5D-01, 8.7D-01, 3.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.165118 6 C s 103 11.292885 4 C py
72 10.953617 3 O s 45 -10.033140 2 N py
101 9.963501 4 C s 343 -9.001467 13 O s
314 8.388678 12 N s 14 -7.753344 1 O s
259 -7.653620 10 C pz 198 7.492094 8 C s
Vector 125 Occ=0.000000D+00 E= 5.378480D-01
MO Center= 1.5D-02, 2.4D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.625594 10 C s 257 18.225262 10 C px
198 -16.596877 8 C s 159 -14.085748 6 C s
259 12.703151 10 C pz 343 10.659009 13 O s
126 -10.113212 5 C s 200 9.982483 8 C py
161 9.625165 6 C py 281 8.322826 11 C s
Vector 126 Occ=0.000000D+00 E= 5.406688D-01
MO Center= -3.0D-01, 8.6D-02, -1.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.620800 8 C s 159 -14.600449 6 C s
130 -13.007490 5 C s 14 -11.739671 1 O s
101 11.259591 4 C s 45 -10.424269 2 N py
281 9.523911 11 C s 155 9.461273 6 C s
43 9.010597 2 N s 72 7.736591 3 O s
Vector 127 Occ=0.000000D+00 E= 5.448803D-01
MO Center= 1.9D-01, 3.1D-01, 1.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.789054 2 N s 72 -8.949799 3 O s
198 -8.641264 8 C s 103 -7.045867 4 C py
372 -6.440042 14 O s 101 -6.319758 4 C s
314 6.051142 12 N s 252 -5.717031 10 C s
257 5.584719 10 C px 130 5.435507 5 C s
Vector 128 Occ=0.000000D+00 E= 5.563472D-01
MO Center= 3.4D-01, 4.8D-01, 2.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.035805 6 C s 97 11.666773 4 C s
43 -10.057612 2 N s 256 -8.955635 10 C s
161 -8.739687 6 C py 126 -8.459343 5 C s
257 -8.335147 10 C px 372 8.269264 14 O s
252 7.867835 10 C s 200 -6.661387 8 C py
Vector 129 Occ=0.000000D+00 E= 5.590496D-01
MO Center= -3.4D-01, -6.1D-02, -4.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 26.375071 8 C s 130 -21.460778 5 C s
43 13.925634 2 N s 161 13.177090 6 C py
343 -10.534812 13 O s 372 9.655595 14 O s
317 9.281222 12 N pz 14 -9.212215 1 O s
200 9.081293 8 C py 131 -7.446497 5 C px
Vector 130 Occ=0.000000D+00 E= 5.714079D-01
MO Center= 5.5D-01, 8.9D-01, 7.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.502971 10 C s 161 9.399875 6 C py
257 7.705109 10 C px 200 7.541263 8 C py
259 6.735633 10 C pz 199 6.498077 8 C px
133 -6.411226 5 C pz 287 -6.125960 11 C py
159 -5.619126 6 C s 160 -5.215296 6 C px
Vector 131 Occ=0.000000D+00 E= 5.876816D-01
MO Center= -1.9D-01, 8.0D-01, 2.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.283308 6 C s 43 11.942449 2 N s
256 -8.263071 10 C s 97 -6.882438 4 C s
103 -6.476065 4 C py 132 6.430718 5 C py
14 -6.127736 1 O s 257 -5.690357 10 C px
101 -5.081041 4 C s 252 -5.076926 10 C s
Vector 132 Occ=0.000000D+00 E= 5.927262D-01
MO Center= 8.0D-01, 1.2D-01, 4.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.630941 6 C s 101 -7.887484 4 C s
256 -6.547716 10 C s 200 -5.283394 8 C py
343 4.747421 13 O s 372 -3.945992 14 O s
162 -3.765602 6 C pz 315 -3.558550 12 N px
390 3.049989 15 H s 104 -2.914681 4 C pz
Vector 133 Occ=0.000000D+00 E= 6.052514D-01
MO Center= 4.1D-01, 4.2D-01, 6.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.425978 12 N s 194 9.334976 8 C s
132 -8.209276 5 C py 343 -8.161924 13 O s
126 -7.780821 5 C s 72 7.434727 3 O s
258 7.230974 10 C py 155 -6.926984 6 C s
159 -6.370192 6 C s 198 -6.359007 8 C s
Vector 134 Occ=0.000000D+00 E= 6.184056D-01
MO Center= 4.6D-01, 1.3D-01, 2.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.949259 6 C s 101 -10.914908 4 C s
194 10.959745 8 C s 314 10.727854 12 N s
43 10.284872 2 N s 256 -8.713668 10 C s
343 -6.372484 13 O s 155 -6.169586 6 C s
259 -6.116846 10 C pz 252 -5.564205 10 C s
Vector 135 Occ=0.000000D+00 E= 6.299910D-01
MO Center= 6.4D-01, 8.4D-01, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.490460 5 C s 314 -8.484987 12 N s
198 -7.977534 8 C s 160 5.820669 6 C px
343 5.648606 13 O s 259 4.377073 10 C pz
101 4.223552 4 C s 97 4.004265 4 C s
161 -3.885882 6 C py 317 -3.874027 12 N pz
Vector 136 Occ=0.000000D+00 E= 6.444014D-01
MO Center= 9.4D-01, 1.1D+00, 1.0D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.889684 6 C s 101 -16.411902 4 C s
132 10.425298 5 C py 160 -8.984880 6 C px
155 -8.672756 6 C s 162 -8.528644 6 C pz
256 -8.223582 10 C s 102 -7.841132 4 C px
103 -7.658900 4 C py 104 -7.357252 4 C pz
Vector 137 Occ=0.000000D+00 E= 6.555419D-01
MO Center= 1.3D-01, -1.3D-02, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.953120 12 N s 252 -8.980945 10 C s
256 -6.871182 10 C s 343 -6.685824 13 O s
132 -6.058920 5 C py 103 5.413154 4 C py
97 -4.908353 4 C s 131 4.331111 5 C px
254 4.053801 10 C py 259 -3.873560 10 C pz
Vector 138 Occ=0.000000D+00 E= 6.663508D-01
MO Center= 1.2D+00, 9.7D-02, 8.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.061381 8 C s 194 9.496688 8 C s
43 9.377497 2 N s 281 9.249804 11 C s
126 8.747171 5 C s 130 -7.994121 5 C s
159 -7.381944 6 C s 155 -6.764269 6 C s
101 6.441405 4 C s 227 -6.365112 9 O s
Vector 139 Occ=0.000000D+00 E= 6.748082D-01
MO Center= 1.9D-01, 9.5D-01, 1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.893061 4 C s 198 16.618980 8 C s
43 -15.059913 2 N s 130 -10.220280 5 C s
281 -8.756438 11 C s 287 6.686935 11 C py
155 -5.658638 6 C s 314 5.421736 12 N s
14 5.031768 1 O s 283 -4.661029 11 C py
Vector 140 Occ=0.000000D+00 E= 6.963735D-01
MO Center= 3.2D-01, 2.3D-01, 5.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.931227 8 C s 252 -10.685944 10 C s
281 9.468133 11 C s 161 -8.920556 6 C py
126 -8.702532 5 C s 198 -7.724376 8 C s
131 6.350637 5 C px 130 6.234352 5 C s
101 6.080409 4 C s 256 -5.523158 10 C s
Vector 141 Occ=0.000000D+00 E= 7.115017D-01
MO Center= 6.2D-02, 6.3D-01, 2.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.103068 6 C s 101 -16.376922 4 C s
194 -10.872989 8 C s 131 -8.500172 5 C px
97 8.180232 4 C s 126 -7.805448 5 C s
130 -7.356854 5 C s 160 -7.184561 6 C px
161 6.908843 6 C py 133 -6.755065 5 C pz
Vector 142 Occ=0.000000D+00 E= 7.155682D-01
MO Center= 1.0D-01, -2.1D-02, 4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.192819 5 C s 97 -11.790327 4 C s
252 -11.614147 10 C s 155 -9.230620 6 C s
101 -8.918536 4 C s 161 7.897110 6 C py
281 7.651378 11 C s 194 7.407507 8 C s
256 6.777323 10 C s 131 -6.254454 5 C px
Vector 143 Occ=0.000000D+00 E= 7.280516D-01
MO Center= 3.1D-01, 2.1D-01, 2.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.791496 10 C s 256 14.825872 10 C s
281 -11.090531 11 C s 198 -10.909060 8 C s
314 -10.509920 12 N s 159 -9.777008 6 C s
257 7.203472 10 C px 155 -6.562736 6 C s
259 6.519644 10 C pz 196 6.309645 8 C py
Vector 144 Occ=0.000000D+00 E= 7.458428D-01
MO Center= -3.4D-01, -6.5D-01, 1.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.416924 10 C s 198 -12.704156 8 C s
97 11.445020 4 C s 310 9.982614 12 N s
159 -9.640048 6 C s 257 9.066871 10 C px
281 -8.816885 11 C s 259 7.911313 10 C pz
130 7.563418 5 C s 314 -6.741948 12 N s
Vector 145 Occ=0.000000D+00 E= 7.525877D-01
MO Center= 1.4D-01, 8.8D-01, 8.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.769977 6 C s 39 -9.716757 2 N s
101 -8.432642 4 C s 198 7.132209 8 C s
155 -6.879096 6 C s 126 6.610512 5 C s
281 6.388618 11 C s 130 -5.855313 5 C s
310 -5.664830 12 N s 131 -5.219007 5 C px
Vector 146 Occ=0.000000D+00 E= 7.760801D-01
MO Center= 1.4D-01, 7.9D-02, 3.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.973875 8 C s 314 5.498466 12 N s
281 -5.189751 11 C s 310 -5.070732 12 N s
39 -4.862944 2 N s 227 -4.332872 9 O s
126 3.750910 5 C s 256 -2.736505 10 C s
128 -2.619423 5 C py 198 2.563492 8 C s
Vector 147 Occ=0.000000D+00 E= 7.789989D-01
MO Center= 4.7D-03, 3.7D-01, 3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 23.846886 11 C s 97 -14.380722 4 C s
155 -9.310031 6 C s 252 -9.165609 10 C s
257 8.237504 10 C px 99 6.902522 4 C py
159 -6.927325 6 C s 256 6.933989 10 C s
43 6.030718 2 N s 194 5.520442 8 C s
Vector 148 Occ=0.000000D+00 E= 7.964986D-01
MO Center= -1.2D-01, 9.5D-03, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.117292 10 C s 283 12.907054 11 C py
99 9.925048 4 C py 198 8.772806 8 C s
97 -7.872182 4 C s 253 -6.772994 10 C px
257 -5.277348 10 C px 282 -5.228803 11 C px
126 -5.123851 5 C s 196 -4.909634 8 C py
Vector 149 Occ=0.000000D+00 E= 8.068120D-01
MO Center= 8.0D-01, -9.5D-03, 4.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.298880 6 C s 198 9.947169 8 C s
97 -9.346898 4 C s 253 -9.314746 10 C px
101 -8.935447 4 C s 283 8.865854 11 C py
130 -8.794338 5 C s 195 -6.918409 8 C px
161 6.880846 6 C py 281 6.564250 11 C s
Vector 150 Occ=0.000000D+00 E= 8.364311D-01
MO Center= -7.1D-01, 1.9D+00, -1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.582184 6 C s 198 -7.910680 8 C s
101 -7.756283 4 C s 102 -6.653509 4 C px
130 4.968515 5 C s 44 4.343284 2 N px
43 3.755656 2 N s 161 -3.297026 6 C py
286 2.480120 11 C px 283 2.447012 11 C py
Vector 151 Occ=0.000000D+00 E= 8.460024D-01
MO Center= 2.3D-01, -9.1D-01, 3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.082094 4 C s 198 10.037603 8 C s
256 -9.414457 10 C s 257 -8.179912 10 C px
103 7.745824 4 C py 314 6.430001 12 N s
131 6.295427 5 C px 133 5.994313 5 C pz
200 -5.763375 8 C py 161 -5.727761 6 C py
Vector 152 Occ=0.000000D+00 E= 8.512530D-01
MO Center= 1.6D-01, -1.0D+00, 2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.791516 6 C s 198 -8.272445 8 C s
101 -7.428031 4 C s 252 -6.038505 10 C s
130 5.960061 5 C s 254 -5.328515 10 C py
196 4.662449 8 C py 227 4.664848 9 O s
104 -4.590955 4 C pz 281 4.497879 11 C s
Vector 153 Occ=0.000000D+00 E= 8.789232D-01
MO Center= -2.4D-01, -5.5D-01, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.218569 4 C s 39 -6.414782 2 N s
310 6.258166 12 N s 159 6.196604 6 C s
252 -6.197243 10 C s 314 -5.906364 12 N s
254 4.386710 10 C py 312 4.297613 12 N py
101 -4.121641 4 C s 281 -4.028687 11 C s
Vector 154 Occ=0.000000D+00 E= 8.836275D-01
MO Center= -5.0D-01, 1.2D+00, -6.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.221695 6 C s 43 14.323023 2 N s
101 -10.834129 4 C s 97 9.988427 4 C s
314 8.226066 12 N s 256 -7.622129 10 C s
14 -5.616480 1 O s 281 -5.480435 11 C s
126 -4.605989 5 C s 252 4.558243 10 C s
Vector 155 Occ=0.000000D+00 E= 8.938935D-01
MO Center= 3.9D-01, 1.2D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.378221 11 C s 97 -9.537820 4 C s
126 9.571819 5 C s 159 -9.262882 6 C s
314 -8.003607 12 N s 101 7.756141 4 C s
194 7.714569 8 C s 155 -7.430525 6 C s
160 4.456918 6 C px 128 -4.360108 5 C py
Vector 156 Occ=0.000000D+00 E= 9.054920D-01
MO Center= 2.5D-01, -2.4D-01, 3.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.880752 12 N s 159 5.835641 6 C s
155 -5.759781 6 C s 126 5.510445 5 C s
196 4.740552 8 C py 256 -4.405625 10 C s
39 -4.327858 2 N s 223 4.055660 9 O s
372 -3.786497 14 O s 343 -3.379962 13 O s
Vector 157 Occ=0.000000D+00 E= 9.413928D-01
MO Center= 2.1D-01, 6.9D-01, 4.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.341969 4 C s 39 -7.642159 2 N s
252 -6.444520 10 C s 283 -6.091292 11 C py
281 -5.610408 11 C s 310 5.430725 12 N s
43 -4.545603 2 N s 100 -3.912523 4 C pz
101 -3.278004 4 C s 129 2.770797 5 C pz
Vector 158 Occ=0.000000D+00 E= 9.591873D-01
MO Center= 5.2D-01, -2.2D-01, 6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 19.033517 6 C s 126 -17.285651 5 C s
252 17.038866 10 C s 281 -15.597645 11 C s
194 -10.021843 8 C s 97 9.695047 4 C s
128 7.727136 5 C py 156 -7.429824 6 C px
195 6.072597 8 C px 254 5.795989 10 C py
Vector 159 Occ=0.000000D+00 E= 9.742927D-01
MO Center= 3.6D-01, 8.5D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.040027 10 C s 155 5.917317 6 C s
126 -4.905724 5 C s 283 4.114338 11 C py
196 -3.669233 8 C py 72 -3.285505 3 O s
310 -3.143671 12 N s 194 -3.088649 8 C s
253 -2.948197 10 C px 257 2.833815 10 C px
Vector 160 Occ=0.000000D+00 E= 9.808073D-01
MO Center= 1.9D-01, -2.3D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -15.735424 11 C s 155 14.344865 6 C s
126 -11.815452 5 C s 252 11.302385 10 C s
39 9.357101 2 N s 254 8.470949 10 C py
159 8.177090 6 C s 194 -8.002183 8 C s
100 6.820852 4 C pz 128 6.819303 5 C py
Vector 161 Occ=0.000000D+00 E= 9.930647D-01
MO Center= 1.1D-01, 6.8D-01, 2.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.332784 6 C s 198 4.301902 8 C s
256 -4.157792 10 C s 253 -3.908689 10 C px
155 3.840889 6 C s 97 3.637152 4 C s
310 3.553429 12 N s 195 -3.090522 8 C px
259 -3.105802 10 C pz 343 -3.044756 13 O s
Vector 162 Occ=0.000000D+00 E= 1.034253D+00
MO Center= 3.8D-02, 7.1D-01, -2.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.613101 4 C pz 68 3.127832 3 O s
43 3.060605 2 N s 99 -2.873122 4 C py
281 -2.817669 11 C s 252 -2.765466 10 C s
41 -2.722081 2 N py 10 2.660571 1 O s
314 2.406662 12 N s 42 2.371819 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.045040D+00
MO Center= -5.0D-02, -1.7D+00, 6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.572544 12 N s 343 -5.218610 13 O s
281 4.329667 11 C s 126 4.023715 5 C s
372 -3.069687 14 O s 254 -2.772520 10 C py
312 -2.610124 12 N py 159 -2.556971 6 C s
342 2.560011 13 O pz 198 2.365357 8 C s
Vector 164 Occ=0.000000D+00 E= 1.055040D+00
MO Center= 3.4D-01, 2.4D-01, 1.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.495581 5 C s 155 -4.997413 6 C s
252 -4.848325 10 C s 198 -3.833248 8 C s
227 3.566948 9 O s 195 -3.417516 8 C px
100 -3.388537 4 C pz 156 2.772307 6 C px
256 2.653832 10 C s 223 2.571374 9 O s
Vector 165 Occ=0.000000D+00 E= 1.060045D+00
MO Center= -5.8D-01, 3.1D-01, -6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.475846 6 C s 256 -6.510639 10 C s
281 5.759378 11 C s 257 -5.072988 10 C px
200 -4.773927 8 C py 252 -3.885824 10 C s
198 3.712928 8 C s 101 -3.594272 4 C s
254 -3.476753 10 C py 43 -3.108837 2 N s
Vector 166 Occ=0.000000D+00 E= 1.070413D+00
MO Center= -3.1D-01, 7.2D-01, -5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.021884 10 C s 198 6.445633 8 C s
159 -5.623127 6 C s 101 5.158669 4 C s
194 5.145662 8 C s 253 -4.417410 10 C px
130 -4.093469 5 C s 97 -4.058295 4 C s
283 4.000442 11 C py 281 -3.659866 11 C s
Vector 167 Occ=0.000000D+00 E= 1.076632D+00
MO Center= -3.4D-01, 1.4D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.770297 4 C s 159 -12.000515 6 C s
133 9.003290 5 C pz 131 8.882969 5 C px
103 8.702041 4 C py 161 -8.635746 6 C py
281 -8.210910 11 C s 256 -7.799713 10 C s
252 7.483462 10 C s 314 6.592660 12 N s
Vector 168 Occ=0.000000D+00 E= 1.083348D+00
MO Center= -1.9D-01, 6.9D-02, 2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.687181 2 N s 159 9.331998 6 C s
72 -7.836902 3 O s 101 -6.965321 4 C s
314 4.980726 12 N s 97 4.953536 4 C s
39 4.873798 2 N s 343 -4.875496 13 O s
99 -4.325334 4 C py 310 3.694702 12 N s
Vector 169 Occ=0.000000D+00 E= 1.085585D+00
MO Center= 3.1D-01, 2.0D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.187821 2 N s 101 -6.562559 4 C s
159 6.236886 6 C s 281 -6.056717 11 C s
99 -4.695629 4 C py 72 -4.620544 3 O s
43 4.170031 2 N s 372 -4.032722 14 O s
131 -3.931045 5 C px 194 3.693643 8 C s
Vector 170 Occ=0.000000D+00 E= 1.092804D+00
MO Center= 1.1D-01, 3.0D-01, -3.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.366974 4 C s 281 -8.341759 11 C s
126 -7.085647 5 C s 159 -5.061843 6 C s
101 4.908552 4 C s 99 -4.521026 4 C py
155 4.122232 6 C s 43 -4.081897 2 N s
128 3.970940 5 C py 14 3.036394 1 O s
Vector 171 Occ=0.000000D+00 E= 1.098819D+00
MO Center= 4.1D-01, -2.9D-01, -7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.144405 10 C s 97 5.974014 4 C s
257 5.543132 10 C px 199 4.995420 8 C px
281 -4.960688 11 C s 161 4.905424 6 C py
259 4.623630 10 C pz 198 -4.483484 8 C s
99 -4.038866 4 C py 101 -3.679384 4 C s
Vector 172 Occ=0.000000D+00 E= 1.110608D+00
MO Center= 6.2D-01, -4.6D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.728161 8 C s 43 -8.705032 2 N s
14 7.093267 1 O s 252 -6.053232 10 C s
200 -6.005795 8 C py 101 5.200714 4 C s
198 -5.197801 8 C s 372 -5.116999 14 O s
103 4.647397 4 C py 130 4.529602 5 C s
Vector 173 Occ=0.000000D+00 E= 1.119402D+00
MO Center= -8.5D-01, 1.1D+00, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.580623 6 C s 101 -6.853498 4 C s
97 -6.027425 4 C s 281 5.256289 11 C s
198 -5.065102 8 C s 104 -4.231476 4 C pz
314 -4.102833 12 N s 131 -3.825518 5 C px
72 -3.428081 3 O s 310 -3.123426 12 N s
Vector 174 Occ=0.000000D+00 E= 1.120968D+00
MO Center= -1.1D-02, -4.8D-02, 9.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.590615 6 C s 97 10.687871 4 C s
194 -9.698967 8 C s 198 8.068341 8 C s
101 -7.860917 4 C s 252 7.378604 10 C s
126 -6.724475 5 C s 130 -4.818467 5 C s
256 -4.534185 10 C s 131 -4.286608 5 C px
Vector 175 Occ=0.000000D+00 E= 1.132591D+00
MO Center= -2.5D-01, 2.6D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.465631 12 N s 126 -5.554145 5 C s
155 4.960277 6 C s 372 -4.830685 14 O s
194 -4.533645 8 C s 43 -4.472315 2 N s
343 -4.401689 13 O s 101 3.981589 4 C s
159 -3.902955 6 C s 161 -3.916360 6 C py
Vector 176 Occ=0.000000D+00 E= 1.145036D+00
MO Center= 7.7D-02, 6.5D-02, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.177770 8 C s 14 -9.599053 1 O s
194 8.081253 8 C s 281 7.719894 11 C s
343 -7.440718 13 O s 256 -6.567292 10 C s
97 -6.347360 4 C s 101 6.040552 4 C s
130 -5.729138 5 C s 372 5.094037 14 O s
Vector 177 Occ=0.000000D+00 E= 1.152149D+00
MO Center= 2.4D-01, -7.7D-01, 7.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.738202 5 C s 252 -8.161986 10 C s
72 4.741138 3 O s 101 -4.606028 4 C s
194 4.241039 8 C s 128 -3.984003 5 C py
159 3.807558 6 C s 14 -3.297409 1 O s
133 -2.985383 5 C pz 254 -2.769430 10 C py
Vector 178 Occ=0.000000D+00 E= 1.157920D+00
MO Center= -3.4D-01, -5.0D-01, 6.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -9.648998 8 C s 372 -9.178910 14 O s
130 8.927931 5 C s 281 8.761704 11 C s
343 8.645816 13 O s 14 -7.392961 1 O s
161 -5.813737 6 C py 126 -5.716124 5 C s
315 -5.602509 12 N px 317 -5.566087 12 N pz
Vector 179 Occ=0.000000D+00 E= 1.163511D+00
MO Center= -2.5D-01, 5.4D-01, -2.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.720065 6 C s 126 9.943046 5 C s
198 9.133703 8 C s 43 7.580803 2 N s
130 -6.825079 5 C s 281 -6.237874 11 C s
101 6.152494 4 C s 72 -5.951991 3 O s
97 -5.682491 4 C s 372 -4.929450 14 O s
Vector 180 Occ=0.000000D+00 E= 1.175538D+00
MO Center= -5.8D-02, -1.0D+00, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.684554 4 C s 159 -14.296702 6 C s
198 12.591567 8 C s 314 -12.512543 12 N s
252 -7.613577 10 C s 130 -6.679309 5 C s
343 6.454709 13 O s 43 -6.193050 2 N s
133 5.489494 5 C pz 281 4.850396 11 C s
Vector 181 Occ=0.000000D+00 E= 1.178388D+00
MO Center= -2.2D-01, 1.2D+00, -3.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.878828 2 N s 159 11.131024 6 C s
72 -9.383115 3 O s 101 -8.631179 4 C s
130 -7.577175 5 C s 126 -7.403194 5 C s
103 -7.341126 4 C py 194 -7.328344 8 C s
97 7.088002 4 C s 198 6.427044 8 C s
Vector 182 Occ=0.000000D+00 E= 1.189828D+00
MO Center= 4.4D-01, -8.9D-01, 3.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -7.495053 10 C s 257 -7.165373 10 C px
159 7.004916 6 C s 126 -5.355500 5 C s
198 4.938270 8 C s 201 -4.792332 8 C pz
14 -4.457135 1 O s 200 -4.411937 8 C py
45 -3.818466 2 N py 314 -3.616628 12 N s
Vector 183 Occ=0.000000D+00 E= 1.203546D+00
MO Center= 1.2D+00, -6.2D-01, 7.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.173024 6 C s 256 -14.414768 10 C s
200 -10.315156 8 C py 257 -9.200610 10 C px
201 -6.088043 8 C pz 199 -5.591360 8 C px
161 -5.365825 6 C py 101 -5.216855 4 C s
72 -4.985984 3 O s 155 -5.000612 6 C s
Vector 184 Occ=0.000000D+00 E= 1.208074D+00
MO Center= 7.1D-02, -4.5D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.656447 12 N s 252 11.307410 10 C s
256 -11.131800 10 C s 194 -8.399478 8 C s
200 -8.137608 8 C py 101 7.721864 4 C s
155 7.450062 6 C s 257 -7.150711 10 C px
368 6.895430 14 O s 259 -6.758478 10 C pz
Vector 185 Occ=0.000000D+00 E= 1.210473D+00
MO Center= 4.9D-01, 5.1D-02, 5.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.903671 8 C s 281 9.636909 11 C s
256 7.421927 10 C s 198 -7.001790 8 C s
126 -6.721528 5 C s 99 6.335353 4 C py
223 -6.028295 9 O s 257 5.736808 10 C px
97 -5.469162 4 C s 200 5.253605 8 C py
Vector 186 Occ=0.000000D+00 E= 1.217079D+00
MO Center= 3.0D-02, 6.4D-01, -8.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -10.582573 8 C s 97 10.096184 4 C s
155 8.453000 6 C s 256 6.600371 10 C s
159 -6.467018 6 C s 257 5.631157 10 C px
200 5.379416 8 C py 14 4.776518 1 O s
161 4.725351 6 C py 130 -4.230811 5 C s
Vector 187 Occ=0.000000D+00 E= 1.230796D+00
MO Center= 3.0D-02, 8.3D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.679921 4 C s 159 8.530439 6 C s
198 8.048487 8 C s 281 -6.763930 11 C s
256 -6.264622 10 C s 126 5.874739 5 C s
283 -4.832911 11 C py 72 -4.463002 3 O s
130 -4.400777 5 C s 194 -4.189773 8 C s
Vector 188 Occ=0.000000D+00 E= 1.235944D+00
MO Center= 1.5D-01, -1.2D-01, 3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.732763 1 O s 45 6.079630 2 N py
198 -5.968388 8 C s 72 -5.465149 3 O s
195 5.153488 8 C px 256 5.166794 10 C s
314 -5.174089 12 N s 252 4.902841 10 C s
223 -4.778868 9 O s 155 4.605626 6 C s
Vector 189 Occ=0.000000D+00 E= 1.247560D+00
MO Center= -1.4D-01, 3.3D-02, 2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.464763 8 C s 159 -12.923749 6 C s
72 11.032604 3 O s 283 10.243087 11 C py
130 -9.961509 5 C s 314 -9.230998 12 N s
161 9.092777 6 C py 194 -8.926351 8 C s
252 8.875666 10 C s 14 -8.782858 1 O s
Vector 190 Occ=0.000000D+00 E= 1.260337D+00
MO Center= 8.7D-02, 5.2D-01, 4.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.095626 5 C s 155 -16.268728 6 C s
281 14.086005 11 C s 43 -12.612068 2 N s
252 -8.835914 10 C s 128 -5.781540 5 C py
14 5.638753 1 O s 198 4.628073 8 C s
194 4.118197 8 C s 72 4.074205 3 O s
Vector 191 Occ=0.000000D+00 E= 1.272152D+00
MO Center= 8.3D-03, 3.1D-01, 1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.083934 13 O s 194 -7.167891 8 C s
126 -7.027275 5 C s 155 5.927263 6 C s
198 -5.938284 8 C s 14 5.871458 1 O s
372 -5.856921 14 O s 43 -5.296094 2 N s
252 5.207759 10 C s 317 -4.662662 12 N pz
Vector 192 Occ=0.000000D+00 E= 1.282259D+00
MO Center= -7.8D-01, -8.4D-01, -5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.672465 14 O s 343 -13.141118 13 O s
317 10.611432 12 N pz 315 9.858143 12 N px
10 -9.547887 1 O s 159 8.890492 6 C s
368 -8.281267 14 O s 14 8.186495 1 O s
259 -8.216902 10 C pz 256 -7.868063 10 C s
Vector 193 Occ=0.000000D+00 E= 1.294263D+00
MO Center= -7.0D-02, 1.3D+00, -3.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 17.273010 10 C s 72 -13.179388 3 O s
45 9.006816 2 N py 68 8.942511 3 O s
14 7.678566 1 O s 103 -7.107620 4 C py
343 6.845989 13 O s 314 -6.687541 12 N s
97 6.462476 4 C s 281 -6.124491 11 C s
Vector 194 Occ=0.000000D+00 E= 1.297216D+00
MO Center= -1.2D-01, -7.4D-01, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.088597 12 N s 43 9.289556 2 N s
343 -7.547194 13 O s 159 7.281343 6 C s
256 -6.292109 10 C s 339 6.006176 13 O s
101 -5.357730 4 C s 310 -4.881079 12 N s
259 -4.637104 10 C pz 68 4.373785 3 O s
Vector 195 Occ=0.000000D+00 E= 1.312154D+00
MO Center= 1.6D-01, -1.1D-01, 9.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 20.175617 11 C s 97 -16.873052 4 C s
252 -15.909955 10 C s 155 -13.240235 6 C s
72 -10.645458 3 O s 195 -10.491210 8 C px
126 10.328984 5 C s 314 9.110072 12 N s
223 8.977472 9 O s 343 -8.501544 13 O s
Vector 196 Occ=0.000000D+00 E= 1.323679D+00
MO Center= 1.2D-01, 4.6D-01, 3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.890652 6 C s 155 -8.667765 6 C s
101 -8.073992 4 C s 43 7.817188 2 N s
314 7.602005 12 N s 281 -6.489392 11 C s
72 -6.338102 3 O s 194 5.977737 8 C s
97 -5.773269 4 C s 256 -4.674156 10 C s
Vector 197 Occ=0.000000D+00 E= 1.334435D+00
MO Center= -1.4D-01, -5.5D-01, 1.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.050975 8 C s 126 13.666888 5 C s
97 -12.252908 4 C s 130 -11.953976 5 C s
252 10.878689 10 C s 372 10.632711 14 O s
43 10.186921 2 N s 256 -9.101248 10 C s
159 8.771918 6 C s 343 -8.549681 13 O s
Vector 198 Occ=0.000000D+00 E= 1.339487D+00
MO Center= 3.8D-01, 5.3D-01, 3.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.894461 11 C s 126 -7.848498 5 C s
194 -6.684120 8 C s 372 5.827261 14 O s
198 5.685086 8 C s 223 5.339535 9 O s
343 -4.270321 13 O s 196 4.040037 8 C py
317 3.986221 12 N pz 259 -3.906428 10 C pz
Vector 199 Occ=0.000000D+00 E= 1.344316D+00
MO Center= 1.9D-01, 5.0D-01, 2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 11.879146 13 O s 256 10.981897 10 C s
72 -10.355494 3 O s 101 -9.719071 4 C s
103 -9.306678 4 C py 257 9.163544 10 C px
161 8.653878 6 C py 259 8.482339 10 C pz
372 -7.961425 14 O s 194 -7.847665 8 C s
Vector 200 Occ=0.000000D+00 E= 1.366092D+00
MO Center= 9.5D-03, 1.5D-01, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -20.909053 11 C s 97 19.638850 4 C s
314 9.137496 12 N s 99 -9.086412 4 C py
283 -7.171582 11 C py 343 -6.564134 13 O s
198 5.378730 8 C s 252 5.300516 10 C s
161 5.055461 6 C py 339 5.067134 13 O s
Vector 201 Occ=0.000000D+00 E= 1.376646D+00
MO Center= 1.4D-01, 4.6D-01, 1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.581984 6 C s 97 -9.696714 4 C s
101 7.141350 4 C s 159 -7.045692 6 C s
100 -5.866387 4 C pz 127 -5.614976 5 C px
129 -4.528801 5 C pz 314 -4.340232 12 N s
98 -4.254183 4 C px 194 -4.083572 8 C s
Vector 202 Occ=0.000000D+00 E= 1.384237D+00
MO Center= 5.4D-01, -4.2D-01, 3.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.673403 6 C s 97 12.334337 4 C s
126 -10.360865 5 C s 196 -7.145617 8 C py
43 -5.388737 2 N s 72 4.772705 3 O s
128 4.297006 5 C py 157 -4.195210 6 C py
259 -3.605174 10 C pz 158 -3.527702 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.405107D+00
MO Center= 9.3D-02, 5.0D-01, 8.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.593262 4 C s 281 -10.150813 11 C s
159 9.882908 6 C s 314 6.140469 12 N s
253 -6.008128 10 C px 283 5.992380 11 C py
157 -5.567712 6 C py 43 -5.514797 2 N s
256 -5.040378 10 C s 101 -4.971856 4 C s
Vector 204 Occ=0.000000D+00 E= 1.421504D+00
MO Center= 6.3D-01, 2.3D-01, 4.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.977697 6 C s 194 -11.403866 8 C s
196 -8.431091 8 C py 281 8.290855 11 C s
198 6.310915 8 C s 126 -6.050345 5 C s
43 5.896613 2 N s 223 -5.679188 9 O s
157 -5.462367 6 C py 256 -5.412447 10 C s
Vector 205 Occ=0.000000D+00 E= 1.448219D+00
MO Center= 3.1D-01, 1.5D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 24.504884 10 C s 281 -18.723655 11 C s
194 -13.607044 8 C s 97 11.043556 4 C s
126 -8.710411 5 C s 155 6.728575 6 C s
159 6.737165 6 C s 132 4.394844 5 C py
282 -4.168754 11 C px 310 -4.153826 12 N s
Vector 206 Occ=0.000000D+00 E= 1.462984D+00
MO Center= 2.0D-01, 4.1D-01, 2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.657964 6 C s 97 11.384065 4 C s
159 -8.176521 6 C s 281 -7.115129 11 C s
101 6.767284 4 C s 126 -6.123745 5 C s
314 -5.333512 12 N s 310 4.623004 12 N s
252 3.881320 10 C s 39 -3.831133 2 N s
Vector 207 Occ=0.000000D+00 E= 1.474472D+00
MO Center= -4.5D-01, 5.8D-01, -6.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.631581 6 C s 97 7.859657 4 C s
101 -7.752944 4 C s 39 -5.907252 2 N s
314 -5.559760 12 N s 343 4.958640 13 O s
103 -4.845256 4 C py 194 -4.268379 8 C s
281 -4.119705 11 C s 131 -3.810437 5 C px
Vector 208 Occ=0.000000D+00 E= 1.490877D+00
MO Center= 1.6D-01, 5.9D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -18.192092 11 C s 97 17.104379 4 C s
252 14.957821 10 C s 155 14.299903 6 C s
126 -12.978263 5 C s 194 -11.339748 8 C s
43 -7.427824 2 N s 99 -5.759574 4 C py
195 5.489228 8 C px 223 -5.366955 9 O s
Vector 209 Occ=0.000000D+00 E= 1.499030D+00
MO Center= 3.3D-02, 6.9D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 6.643954 11 C py 99 6.134075 4 C py
97 -5.946868 4 C s 252 4.338727 10 C s
253 -4.324189 10 C px 126 -4.280717 5 C s
161 4.202025 6 C py 132 -3.894168 5 C py
310 -3.717923 12 N s 156 3.178083 6 C px
Vector 210 Occ=0.000000D+00 E= 1.511907D+00
MO Center= -5.4D-01, 4.7D-01, -5.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 14.724291 11 C s 97 -7.405681 4 C s
252 -6.688098 10 C s 99 3.736972 4 C py
198 3.329001 8 C s 43 2.946574 2 N s
130 -2.948226 5 C s 39 2.805287 2 N s
100 2.817278 4 C pz 157 -2.485996 6 C py
Vector 211 Occ=0.000000D+00 E= 1.527381D+00
MO Center= -1.9D-02, 6.4D-02, 6.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.039185 5 C s 155 -8.056775 6 C s
97 -6.386944 4 C s 223 6.180313 9 O s
198 5.936710 8 C s 195 -4.025596 8 C px
130 -3.939009 5 C s 132 3.530068 5 C py
43 3.314188 2 N s 103 -3.146800 4 C py
Vector 212 Occ=0.000000D+00 E= 1.546950D+00
MO Center= -2.8D-01, -8.7D-01, 2.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.388316 4 C s 159 -9.027458 6 C s
283 -8.999056 11 C py 155 7.219508 6 C s
99 -6.325901 4 C py 198 -5.939300 8 C s
39 -5.155915 2 N s 100 -4.874993 4 C pz
253 4.854552 10 C px 101 4.770037 4 C s
Vector 213 Occ=0.000000D+00 E= 1.579580D+00
MO Center= 4.8D-01, 7.1D-01, 6.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.232778 5 C s 198 6.296159 8 C s
314 -3.813871 12 N s 101 3.358973 4 C s
281 3.133782 11 C s 257 -2.921821 10 C px
132 2.846996 5 C py 390 -2.755766 15 H s
194 2.721767 8 C s 160 2.663557 6 C px
Vector 214 Occ=0.000000D+00 E= 1.599198D+00
MO Center= 5.1D-01, -1.6D-01, 5.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.795884 6 C s 194 -10.850747 8 C s
126 -9.716174 5 C s 196 -4.704884 8 C py
39 4.149928 2 N s 254 4.027261 10 C py
157 -4.005372 6 C py 281 -3.590019 11 C s
160 -2.938499 6 C px 101 -2.910586 4 C s
Vector 215 Occ=0.000000D+00 E= 1.622680D+00
MO Center= 1.2D-01, 7.9D-01, 2.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.487754 6 C s 281 -6.096374 11 C s
252 5.798393 10 C s 256 -3.906273 10 C s
254 3.610996 10 C py 101 -3.524111 4 C s
310 3.499761 12 N s 194 -3.396042 8 C s
223 -3.280749 9 O s 257 -3.268136 10 C px
Vector 216 Occ=0.000000D+00 E= 1.669599D+00
MO Center= -5.3D-01, 7.2D-01, -6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.428311 2 N s 194 3.372102 8 C s
198 -3.022840 8 C s 159 2.877161 6 C s
41 -2.570142 2 N py 254 -2.462467 10 C py
100 2.440278 4 C pz 103 -2.404918 4 C py
101 -2.286425 4 C s 130 2.202426 5 C s
Vector 217 Occ=0.000000D+00 E= 1.679486D+00
MO Center= 1.2D+00, -3.9D-01, 7.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.677865 6 C s 200 -3.970477 8 C py
256 -3.760499 10 C s 257 -3.287924 10 C px
253 3.093306 10 C px 281 -2.992705 11 C s
314 -2.946360 12 N s 198 -2.864054 8 C s
39 2.840207 2 N s 170 -2.752875 6 C dxy
Vector 218 Occ=0.000000D+00 E= 1.697354D+00
MO Center= 2.7D-01, -5.5D-01, 2.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 12.324414 11 C s 310 -9.841309 12 N s
155 -9.119360 6 C s 126 8.846691 5 C s
39 -8.207824 2 N s 254 -7.338344 10 C py
194 7.189007 8 C s 312 -5.336656 12 N py
100 -4.031120 4 C pz 99 4.001903 4 C py
Vector 219 Occ=0.000000D+00 E= 1.703030D+00
MO Center= 1.3D-01, 2.8D-01, -5.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.259074 2 N pz 159 3.094882 6 C s
99 -2.937717 4 C py 281 -2.906705 11 C s
101 -2.878766 4 C s 39 2.703978 2 N s
103 -2.630007 4 C py 155 2.592111 6 C s
310 -2.356707 12 N s 131 -2.307466 5 C px
Vector 220 Occ=0.000000D+00 E= 1.729512D+00
MO Center= -1.5D-01, -8.4D-01, 1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.190538 11 C py 99 5.907094 4 C py
97 -4.965902 4 C s 281 3.996910 11 C s
196 -3.970462 8 C py 198 -3.629645 8 C s
253 -3.263714 10 C px 223 -3.097979 9 O s
310 -3.039677 12 N s 252 2.786609 10 C s
Vector 221 Occ=0.000000D+00 E= 1.754105D+00
MO Center= 3.1D-01, -3.0D-01, 1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.065927 6 C s 101 -3.891761 4 C s
310 3.478534 12 N s 41 -3.451016 2 N py
100 3.227532 4 C pz 194 -3.184131 8 C s
103 -3.007059 4 C py 126 -2.729955 5 C s
252 2.502389 10 C s 68 2.052546 3 O s
Vector 222 Occ=0.000000D+00 E= 1.791292D+00
MO Center= 1.2D-01, -1.4D+00, 5.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.855557 12 N s 368 -3.833490 14 O s
313 -3.646935 12 N pz 311 -3.627837 12 N px
252 3.218721 10 C s 339 3.195739 13 O s
39 2.935152 2 N s 281 -2.808693 11 C s
43 -2.793637 2 N s 314 -2.649537 12 N s
Vector 223 Occ=0.000000D+00 E= 1.806507D+00
MO Center= -5.3D-01, 9.1D-01, -4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.062230 1 O s 42 4.025201 2 N pz
99 -3.753946 4 C py 43 3.455773 2 N s
281 -3.361354 11 C s 126 -3.338453 5 C s
155 3.082864 6 C s 41 2.858215 2 N py
68 -2.633644 3 O s 40 2.360644 2 N px
Vector 224 Occ=0.000000D+00 E= 1.821800D+00
MO Center= -5.8D-01, 5.4D-01, -7.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.365112 2 N py 68 -4.090879 3 O s
252 3.719466 10 C s 43 -3.168417 2 N s
42 2.892513 2 N pz 10 2.810395 1 O s
101 2.340779 4 C s 14 2.144126 1 O s
159 -2.058229 6 C s 100 -2.038019 4 C pz
Vector 225 Occ=0.000000D+00 E= 1.838738D+00
MO Center= -2.2D-01, 9.7D-01, -2.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.572343 12 N s 256 -5.854463 10 C s
126 -5.165654 5 C s 310 -5.062465 12 N s
97 -3.964977 4 C s 155 3.836913 6 C s
39 3.314916 2 N s 198 3.284648 8 C s
142 -2.883113 5 C dxz 257 -2.810717 10 C px
Vector 226 Occ=0.000000D+00 E= 1.845391D+00
MO Center= -2.6D-01, -2.3D-01, -1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.206947 2 N s 43 -7.162021 2 N s
159 -6.418277 6 C s 310 6.198820 12 N s
314 -6.095459 12 N s 256 5.568784 10 C s
101 4.042048 4 C s 283 3.920851 11 C py
97 -3.600977 4 C s 198 -3.357210 8 C s
Vector 227 Occ=0.000000D+00 E= 1.876464D+00
MO Center= 1.1D-01, 7.3D-02, 4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.257328 2 N s 310 -5.396080 12 N s
155 -3.865420 6 C s 43 -2.957117 2 N s
194 -2.843463 8 C s 339 2.842783 13 O s
172 -2.804413 6 C dyy 159 -2.771947 6 C s
314 2.721767 12 N s 142 2.618459 5 C dxz
Vector 228 Occ=0.000000D+00 E= 1.883437D+00
MO Center= -5.5D-01, 1.6D-01, -2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -6.452451 12 N s 99 6.174442 4 C py
283 6.128460 11 C py 97 -5.607339 4 C s
281 5.140518 11 C s 314 5.015551 12 N s
159 4.614099 6 C s 256 -4.257037 10 C s
155 -3.669149 6 C s 39 -2.684918 2 N s
Vector 229 Occ=0.000000D+00 E= 1.898815D+00
MO Center= 7.8D-02, -4.8D-01, 4.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 5.219110 11 C py 310 4.517237 12 N s
97 -4.488078 4 C s 252 3.781522 10 C s
198 -3.513128 8 C s 99 3.050262 4 C py
130 2.727917 5 C s 115 2.368114 4 C dyz
372 -2.238654 14 O s 253 -2.199887 10 C px
Vector 230 Occ=0.000000D+00 E= 1.910840D+00
MO Center= 1.8D-01, 3.6D-02, -1.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.151118 2 N s 310 -5.394464 12 N s
256 -4.889814 10 C s 314 4.717165 12 N s
161 -3.619536 6 C py 257 -3.601768 10 C px
43 -3.171513 2 N s 200 -3.162264 8 C py
223 2.877321 9 O s 101 2.699361 4 C s
Vector 231 Occ=0.000000D+00 E= 1.938774D+00
MO Center= -1.9D-01, 7.6D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.095942 2 N s 97 -5.283485 4 C s
314 -4.907826 12 N s 115 -3.502352 4 C dyz
252 3.489011 10 C s 310 3.465563 12 N s
389 3.225442 15 H s 112 -2.936516 4 C dxy
144 -2.932221 5 C dyz 256 2.915435 10 C s
Vector 232 Occ=0.000000D+00 E= 1.957895D+00
MO Center= -5.9D-02, 8.7D-02, 1.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.788055 4 C s 283 -7.688638 11 C py
99 -5.771876 4 C py 281 -4.192987 11 C s
253 3.941838 10 C px 43 -3.463321 2 N s
155 3.314013 6 C s 143 3.286268 5 C dyy
389 -2.864178 15 H s 126 -2.782798 5 C s
Vector 233 Occ=0.000000D+00 E= 2.076514D+00
MO Center= 4.9D-01, -1.3D+00, 6.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.540138 12 N s 198 -3.666676 8 C s
298 3.394051 11 C dyy 194 -2.831918 8 C s
253 2.691810 10 C px 130 2.485318 5 C s
248 -2.465696 10 C s 266 -2.397297 10 C dxx
211 2.278316 8 C dyy 223 -2.278332 9 O s
Vector 234 Occ=0.000000D+00 E= 2.088970D+00
MO Center= 6.2D-01, 2.0D-02, 2.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.742943 2 N s 122 3.859237 5 C s
298 3.706625 11 C dyy 143 3.529010 5 C dyy
151 -3.330779 6 C s 93 -3.121856 4 C s
169 -3.129528 6 C dxx 176 2.797237 7 H s
389 -2.805498 15 H s 172 -2.466910 6 C dyy
Vector 235 Occ=0.000000D+00 E= 2.099838D+00
MO Center= -6.4D-01, 1.4D+00, -1.0D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.745119 11 C s 252 -6.557355 10 C s
126 5.990715 5 C s 97 -5.214463 4 C s
194 4.522324 8 C s 155 -4.036945 6 C s
310 -3.422709 12 N s 198 3.070981 8 C s
254 -3.041691 10 C py 176 -2.754658 7 H s
Vector 236 Occ=0.000000D+00 E= 2.123309D+00
MO Center= 5.7D-03, -1.5D+00, 3.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.765135 10 C s 281 -4.039406 11 C s
254 3.114830 10 C py 194 -3.055538 8 C s
126 -2.451609 5 C s 155 2.190694 6 C s
97 2.160525 4 C s 39 2.013625 2 N s
314 1.923674 12 N s 198 1.892770 8 C s
Vector 237 Occ=0.000000D+00 E= 2.214458D+00
MO Center= -3.7D-01, -1.6D-01, -1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 8.182620 10 C s 198 -7.376079 8 C s
257 5.239115 10 C px 143 4.725967 5 C dyy
389 -4.666619 15 H s 310 4.548677 12 N s
259 4.171636 10 C pz 130 3.654436 5 C s
287 -3.443916 11 C py 200 3.374577 8 C py
Vector 238 Occ=0.000000D+00 E= 2.243392D+00
MO Center= -8.4D-02, 2.1D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 6.440621 7 H s 143 6.193236 5 C dyy
389 -5.500102 15 H s 171 -5.278852 6 C dxz
151 -4.760677 6 C s 281 4.743010 11 C s
122 4.465957 5 C s 169 -4.298081 6 C dxx
310 -4.025295 12 N s 174 -3.418503 6 C dzz
Vector 239 Occ=0.000000D+00 E= 2.290176D+00
MO Center= -4.1D-01, 1.5D-01, -3.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.729334 7 H s 314 -3.543505 12 N s
389 -3.477982 15 H s 155 3.408093 6 C s
143 3.310916 5 C dyy 171 -3.114555 6 C dxz
126 -2.930531 5 C s 169 -2.541154 6 C dxx
151 -2.334035 6 C s 194 -2.276462 8 C s
Vector 240 Occ=0.000000D+00 E= 2.313007D+00
MO Center= -4.5D-01, -1.2D-01, -2.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.891218 2 N s 143 -2.459854 5 C dyy
122 -2.270575 5 C s 114 2.225762 4 C dyy
298 -2.230501 11 C dyy 93 2.212075 4 C s
248 2.126245 10 C s 151 2.113006 6 C s
296 2.078208 11 C dxy 389 2.067520 15 H s
Vector 241 Occ=0.000000D+00 E= 2.381156D+00
MO Center= 1.5D-01, -8.3D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -3.753464 12 N s 298 3.648786 11 C dyy
195 -3.339219 8 C px 283 3.248660 11 C py
159 3.150986 6 C s 97 -3.045417 4 C s
266 -2.980648 10 C dxx 99 2.960114 4 C py
281 2.924447 11 C s 93 -2.378707 4 C s
Vector 242 Occ=0.000000D+00 E= 2.426228D+00
MO Center= 2.5D-01, -1.7D-01, 2.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.888456 6 C s 176 6.040831 7 H s
389 -5.389784 15 H s 170 -5.059112 6 C dxy
298 -5.023855 11 C dyy 126 -4.734461 5 C s
171 -4.692536 6 C dxz 209 -4.641257 8 C dxy
39 4.569634 2 N s 143 4.392627 5 C dyy
Vector 243 Occ=0.000000D+00 E= 2.495758D+00
MO Center= -2.5D-01, -1.4D+00, 2.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.137326 12 N s 314 -5.761652 12 N s
368 -5.158626 14 O s 339 -5.079334 13 O s
223 -3.747944 9 O s 68 -3.406928 3 O s
194 2.554759 8 C s 252 2.443836 10 C s
39 2.351996 2 N s 312 -2.348457 12 N py
Vector 244 Occ=0.000000D+00 E= 2.509789D+00
MO Center= -5.8D-01, 1.5D+00, -1.0D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.469968 2 N s 68 -6.760702 3 O s
10 -4.833553 1 O s 310 -4.213869 12 N s
281 3.936865 11 C s 97 -3.839939 4 C s
70 3.579247 3 O py 101 -3.562777 4 C s
43 -3.312253 2 N s 159 3.300085 6 C s
Vector 245 Occ=0.000000D+00 E= 2.521349D+00
MO Center= 4.2D-02, 8.3D-01, -2.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.518353 7 H s 143 2.966757 5 C dyy
389 -2.925704 15 H s 170 -2.775878 6 C dxy
209 -2.750958 8 C dxy 252 -2.713317 10 C s
171 -2.660594 6 C dxz 113 -2.603128 4 C dxz
39 2.555614 2 N s 126 2.519617 5 C s
Vector 246 Occ=0.000000D+00 E= 2.536447D+00
MO Center= 6.2D-01, -9.8D-01, 4.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -5.434574 14 O s 159 5.169439 6 C s
256 -5.153465 10 C s 223 4.670723 9 O s
155 -4.323903 6 C s 209 3.984332 8 C dxy
257 -3.528180 10 C px 200 -3.255086 8 C py
281 -3.036236 11 C s 170 3.005207 6 C dxy
Vector 247 Occ=0.000000D+00 E= 2.560057D+00
MO Center= 2.6D-01, -1.2D+00, 3.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.192965 13 O s 223 -6.399374 9 O s
10 5.044942 1 O s 313 -4.765282 12 N pz
281 -4.732244 11 C s 195 4.315769 8 C px
155 4.261444 6 C s 97 3.905381 4 C s
368 -3.907073 14 O s 252 3.833555 10 C s
Vector 248 Occ=0.000000D+00 E= 2.571597D+00
MO Center= -7.4D-01, 1.0D+00, -1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.317939 1 O s 159 6.657517 6 C s
68 -6.129651 3 O s 41 5.846850 2 N py
101 -4.611993 4 C s 42 4.273328 2 N pz
339 -3.686580 13 O s 13 3.541813 1 O pz
99 -3.491755 4 C py 72 -3.327876 3 O s
Vector 249 Occ=0.000000D+00 E= 2.598157D+00
MO Center= 6.6D-01, -1.3D+00, 4.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.436568 9 O s 159 -6.508957 6 C s
368 -3.870176 14 O s 256 3.730590 10 C s
194 -3.532206 8 C s 101 3.381052 4 C s
190 -3.349906 8 C s 252 -3.075879 10 C s
200 3.049514 8 C py 310 2.931994 12 N s
Vector 250 Occ=0.000000D+00 E= 2.681825D+00
MO Center= -1.9D-01, -1.6D+00, 4.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.350031 12 N s 97 3.386771 4 C s
281 -3.172050 11 C s 343 -2.901905 13 O s
372 -2.787118 14 O s 43 -2.752563 2 N s
326 2.436283 12 N dxz 256 -2.308167 10 C s
368 2.259616 14 O s 14 2.077576 1 O s
Vector 251 Occ=0.000000D+00 E= 2.689625D+00
MO Center= -7.5D-01, 1.9D+00, -1.2D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.777727 2 N s 314 3.688170 12 N s
57 3.368183 2 N dyz 14 -3.085536 1 O s
72 -2.601585 3 O s 68 2.012864 3 O s
256 -1.978586 10 C s 343 -1.971091 13 O s
259 -1.872562 10 C pz 54 1.859577 2 N dxy
Vector 252 Occ=0.000000D+00 E= 2.747697D+00
MO Center= 5.8D-01, 3.2D-01, 7.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.957379 8 C s 130 -3.881303 5 C s
252 3.201821 10 C s 283 3.117040 11 C py
97 -2.694750 4 C s 39 2.302440 2 N s
310 -2.283258 12 N s 99 1.928755 4 C py
372 1.869600 14 O s 101 1.806288 4 C s
Vector 253 Occ=0.000000D+00 E= 2.825650D+00
MO Center= 6.9D-01, 6.3D-01, 6.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.047833 2 N s 97 -2.539960 4 C s
223 2.248099 9 O s 159 -1.970001 6 C s
310 -1.858739 12 N s 314 -1.766274 12 N s
389 -1.760306 15 H s 283 1.722016 11 C py
196 1.516382 8 C py 101 1.506675 4 C s
Vector 254 Occ=0.000000D+00 E= 2.862896D+00
MO Center= 7.9D-01, 1.3D+00, 9.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.331523 7 H s 223 -3.927417 9 O s
155 3.703923 6 C s 97 -3.476336 4 C s
389 2.987034 15 H s 195 2.927659 8 C px
283 2.832731 11 C py 99 2.323447 4 C py
156 -2.279383 6 C px 196 -2.272602 8 C py
Vector 255 Occ=0.000000D+00 E= 2.912869D+00
MO Center= 6.6D-01, 4.6D-01, 6.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.358098 5 C s 155 -5.878126 6 C s
128 -3.705336 5 C py 156 2.642355 6 C px
389 2.358996 15 H s 97 -2.183721 4 C s
252 -2.090982 10 C s 198 -2.006132 8 C s
158 1.949540 6 C pz 130 1.897260 5 C s
Vector 256 Occ=0.000000D+00 E= 2.932934D+00
MO Center= -9.1D-02, 1.1D-01, -1.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -4.830221 11 C s 155 4.480815 6 C s
126 -2.848845 5 C s 99 -2.298352 4 C py
389 -2.223270 15 H s 176 2.200152 7 H s
143 2.171359 5 C dyy 161 2.057519 6 C py
151 -1.968497 6 C s 122 1.903389 5 C s
Vector 257 Occ=0.000000D+00 E= 2.948501D+00
MO Center= 5.0D-01, 3.0D-01, 4.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.613532 6 C s 314 3.005853 12 N s
126 -2.907225 5 C s 176 1.814046 7 H s
223 -1.822540 9 O s 156 -1.804795 6 C px
158 -1.680659 6 C pz 159 -1.674762 6 C s
101 1.495600 4 C s 151 -1.447031 6 C s
Vector 258 Occ=0.000000D+00 E= 2.975953D+00
MO Center= 5.9D-01, 3.5D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.087500 6 C s 256 4.659459 10 C s
159 -4.481391 6 C s 126 -3.734154 5 C s
200 2.644315 8 C py 252 2.483383 10 C s
194 -2.414860 8 C s 287 -2.411057 11 C py
389 -2.421680 15 H s 161 2.342022 6 C py
Vector 259 Occ=0.000000D+00 E= 3.049181D+00
MO Center= -4.0D-02, 1.6D-01, 1.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.487146 5 C s 314 1.866698 12 N s
155 -1.741864 6 C s 252 -1.685603 10 C s
343 -1.588849 13 O s 122 -1.437464 5 C s
41 1.339847 2 N py 159 -1.342549 6 C s
68 -1.289980 3 O s 339 1.231141 13 O s
Vector 260 Occ=0.000000D+00 E= 3.080641D+00
MO Center= 4.6D-01, 4.8D-01, 4.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.067784 5 C s 155 -4.556014 6 C s
198 3.468263 8 C s 314 3.182138 12 N s
43 2.949349 2 N s 128 -2.580114 5 C py
97 -2.266832 4 C s 10 2.214725 1 O s
122 -2.033369 5 C s 310 -2.042981 12 N s
Vector 261 Occ=0.000000D+00 E= 3.099194D+00
MO Center= 3.7D-01, 5.3D-01, 3.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.414677 10 C s 159 3.399318 6 C s
155 2.566176 6 C s 281 -2.130494 11 C s
39 2.108956 2 N s 101 -1.969792 4 C s
14 -1.765775 1 O s 10 1.738151 1 O s
368 1.597104 14 O s 99 -1.556112 4 C py
Vector 262 Occ=0.000000D+00 E= 3.133089D+00
MO Center= -1.3D-01, 2.2D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.456804 6 C s 101 3.269533 4 C s
43 -2.946399 2 N s 14 2.930318 1 O s
97 -2.744978 4 C s 372 2.289020 14 O s
267 1.887312 10 C dxy 10 -1.874311 1 O s
155 1.878250 6 C s 343 -1.735013 13 O s
Vector 263 Occ=0.000000D+00 E= 3.149823D+00
MO Center= 5.7D-01, -1.6D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.162610 9 O s 198 6.292564 8 C s
155 -6.123387 6 C s 126 4.694560 5 C s
372 4.035543 14 O s 130 -3.801490 5 C s
101 2.848492 4 C s 194 2.833178 8 C s
195 -2.808517 8 C px 159 -2.770439 6 C s
Vector 264 Occ=0.000000D+00 E= 3.162979D+00
MO Center= 5.1D-01, -9.3D-01, 6.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.824582 12 N s 343 -6.208341 13 O s
339 5.830545 13 O s 223 4.734649 9 O s
198 4.032343 8 C s 126 3.451582 5 C s
256 -2.848630 10 C s 281 2.756035 11 C s
155 -2.528336 6 C s 101 2.263289 4 C s
Vector 265 Occ=0.000000D+00 E= 3.180015D+00
MO Center= -6.0D-02, 4.6D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.807623 6 C s 314 -3.472960 12 N s
126 -3.007666 5 C s 194 -2.645254 8 C s
283 -2.609271 11 C py 368 -2.269397 14 O s
372 2.133249 14 O s 72 2.105434 3 O s
128 1.818508 5 C py 99 -1.765415 4 C py
Vector 266 Occ=0.000000D+00 E= 3.209474D+00
MO Center= -2.1D-01, 1.6D-01, -3.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.216179 2 N s 72 -7.635884 3 O s
101 -6.864460 4 C s 103 -5.414306 4 C py
314 -5.315134 12 N s 68 5.187523 3 O s
368 -5.134537 14 O s 372 4.895657 14 O s
10 4.809623 1 O s 223 4.571595 9 O s
Vector 267 Occ=0.000000D+00 E= 3.232746D+00
MO Center= -4.4D-01, 9.2D-01, -9.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.093717 1 O s 10 -8.711599 1 O s
43 -6.918981 2 N s 72 -5.399096 3 O s
45 5.268005 2 N py 198 -4.838998 8 C s
46 3.951370 2 N pz 314 -3.360369 12 N s
343 3.263781 13 O s 126 2.824389 5 C s
Vector 268 Occ=0.000000D+00 E= 3.237840D+00
MO Center= 2.0D-01, 1.3D+00, -5.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.434746 3 O s 101 6.555384 4 C s
159 -6.558698 6 C s 68 -6.172764 3 O s
103 5.072388 4 C py 45 -4.942121 2 N py
43 -4.100541 2 N s 194 3.983435 8 C s
155 -3.831493 6 C s 39 -3.448327 2 N s
Vector 269 Occ=0.000000D+00 E= 3.252942D+00
MO Center= -1.6D-01, -8.1D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.251821 14 O s 343 -8.942113 13 O s
368 -7.375745 14 O s 339 5.949756 13 O s
317 5.881894 12 N pz 315 5.071438 12 N px
14 4.983703 1 O s 10 -4.554601 1 O s
159 3.610400 6 C s 198 3.479263 8 C s
Vector 270 Occ=0.000000D+00 E= 3.260827D+00
MO Center= 2.3D-01, -1.3D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.508636 14 O s 72 6.328106 3 O s
343 -6.253061 13 O s 223 -6.152899 9 O s
14 -5.754442 1 O s 368 -5.430479 14 O s
68 -5.291870 3 O s 10 5.088116 1 O s
339 4.915614 13 O s 155 3.944071 6 C s
Vector 271 Occ=0.000000D+00 E= 3.262555D+00
MO Center= -9.4D-02, -2.5D-01, 2.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.401382 12 N s 43 9.111343 2 N s
72 -8.447112 3 O s 343 -7.618920 13 O s
159 7.404146 6 C s 101 -6.598198 4 C s
339 6.040673 13 O s 68 5.739495 3 O s
368 4.159937 14 O s 256 -3.628095 10 C s
Vector 272 Occ=0.000000D+00 E= 3.292302D+00
MO Center= 6.3D-01, 6.1D-01, 5.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.074019 9 O s 252 -5.734922 10 C s
198 4.883729 8 C s 72 3.745462 3 O s
97 3.204838 4 C s 68 -2.852970 3 O s
101 2.729319 4 C s 43 -2.703213 2 N s
195 -2.646611 8 C px 130 -2.437686 5 C s
Vector 273 Occ=0.000000D+00 E= 3.302723D+00
MO Center= -7.7D-03, 1.6D-03, 1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.281666 13 O s 72 -6.059946 3 O s
314 -5.292033 12 N s 198 -4.998274 8 C s
68 4.356469 3 O s 256 4.206143 10 C s
259 4.079576 10 C pz 372 -4.031719 14 O s
317 -3.900299 12 N pz 315 -3.875067 12 N px
Vector 274 Occ=0.000000D+00 E= 3.336539D+00
MO Center= 3.0D-01, 4.3D-01, 3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.848820 9 O s 252 -4.071225 10 C s
159 -3.393192 6 C s 126 3.328150 5 C s
195 -2.947001 8 C px 10 -2.718498 1 O s
43 -2.373779 2 N s 372 -2.057335 14 O s
368 2.036878 14 O s 155 -1.873075 6 C s
Vector 275 Occ=0.000000D+00 E= 3.345361D+00
MO Center= 3.9D-01, 6.7D-01, 4.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.471520 10 C s 194 -3.862393 8 C s
198 2.319284 8 C s 126 -2.285924 5 C s
372 2.264281 14 O s 314 -2.184266 12 N s
130 -2.138317 5 C s 368 -1.935140 14 O s
248 -1.778126 10 C s 281 1.747481 11 C s
Vector 276 Occ=0.000000D+00 E= 3.364304D+00
MO Center= 3.4D-01, 2.6D-01, 3.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.274846 4 C s 43 -2.877400 2 N s
159 2.566720 6 C s 14 2.380621 1 O s
126 -2.306396 5 C s 314 2.185631 12 N s
176 1.861994 7 H s 93 -1.823759 4 C s
45 1.608726 2 N py 194 -1.538535 8 C s
Vector 277 Occ=0.000000D+00 E= 3.382536D+00
MO Center= 4.6D-01, 8.8D-01, 4.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.038445 6 C s 194 -6.228858 8 C s
97 4.242736 4 C s 281 -4.142103 11 C s
128 4.110541 5 C py 126 -3.576764 5 C s
198 3.376006 8 C s 256 -3.081699 10 C s
99 -2.830176 4 C py 157 -2.831989 6 C py
Vector 278 Occ=0.000000D+00 E= 3.407653D+00
MO Center= 5.4D-01, 6.1D-01, 6.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.971659 5 C s 159 -6.144503 6 C s
256 4.917337 10 C s 343 4.452213 13 O s
339 -3.392155 13 O s 259 3.050111 10 C pz
314 -2.935961 12 N s 257 2.887478 10 C px
97 -2.851904 4 C s 194 2.779333 8 C s
Vector 279 Occ=0.000000D+00 E= 3.452741D+00
MO Center= 9.7D-01, 3.7D-01, 8.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.896231 6 C s 126 5.624683 5 C s
194 4.550947 8 C s 97 -3.552221 4 C s
252 -3.308998 10 C s 281 2.372491 11 C s
156 2.333372 6 C px 128 -2.287489 5 C py
158 2.128783 6 C pz 310 2.104928 12 N s
Vector 280 Occ=0.000000D+00 E= 3.468218D+00
MO Center= 8.2D-01, -5.5D-02, 6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.034583 6 C s 339 -2.740948 13 O s
97 2.701936 4 C s 101 -2.344313 4 C s
157 -1.894262 6 C py 343 1.849957 13 O s
212 -1.712743 8 C dyz 252 -1.640870 10 C s
131 -1.611757 5 C px 368 1.610990 14 O s
Vector 281 Occ=0.000000D+00 E= 3.487860D+00
MO Center= 2.8D-01, 1.4D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.923431 6 C s 97 2.814597 4 C s
252 -2.277860 10 C s 39 -1.969521 2 N s
68 1.969056 3 O s 126 -1.875770 5 C s
122 1.676531 5 C s 194 -1.668301 8 C s
281 1.594599 11 C s 266 -1.447127 10 C dxx
Vector 282 Occ=0.000000D+00 E= 3.517429D+00
MO Center= 5.1D-01, 8.0D-02, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.920876 11 C s 159 3.327173 6 C s
310 -3.287654 12 N s 101 -3.236399 4 C s
194 -3.083446 8 C s 254 -2.758456 10 C py
339 2.585514 13 O s 209 -2.461563 8 C dxy
223 -2.136410 9 O s 190 1.940142 8 C s
Vector 283 Occ=0.000000D+00 E= 3.524781D+00
MO Center= 6.2D-01, 5.3D-01, 5.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -5.098272 10 C s 159 4.822392 6 C s
101 -3.870914 4 C s 97 2.917436 4 C s
39 -2.882276 2 N s 195 -2.088315 8 C px
170 -1.848588 6 C dxy 314 1.802507 12 N s
194 -1.705430 8 C s 283 -1.692906 11 C py
Vector 284 Occ=0.000000D+00 E= 3.545902D+00
MO Center= 6.8D-02, 1.0D+00, 2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.029064 5 C s 252 -3.630136 10 C s
100 -3.430688 4 C pz 281 3.387096 11 C s
98 -2.984706 4 C px 97 -2.659996 4 C s
389 -2.100713 15 H s 129 -1.981093 5 C pz
282 1.937985 11 C px 283 -1.818183 11 C py
Vector 285 Occ=0.000000D+00 E= 3.559261D+00
MO Center= 7.2D-01, 1.3D-01, 5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.195939 11 C s 97 -4.289329 4 C s
194 3.554661 8 C s 252 -3.346194 10 C s
195 -3.244206 8 C px 253 -3.078447 10 C px
256 -2.798823 10 C s 283 2.410385 11 C py
198 2.392171 8 C s 254 -2.382226 10 C py
Vector 286 Occ=0.000000D+00 E= 3.575957D+00
MO Center= 3.4D-01, 3.0D-01, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.539724 4 C s 126 -5.996266 5 C s
281 -4.469113 11 C s 155 4.353911 6 C s
128 3.526245 5 C py 194 -3.377746 8 C s
159 2.962641 6 C s 156 -2.563341 6 C px
256 -2.408342 10 C s 257 -2.413804 10 C px
Vector 287 Occ=0.000000D+00 E= 3.602718D+00
MO Center= 2.1D-01, 1.1D-01, 1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.075246 11 C s 97 -5.170061 4 C s
194 4.728085 8 C s 252 -3.162267 10 C s
99 3.083822 4 C py 283 2.847735 11 C py
155 -2.614129 6 C s 198 -2.317498 8 C s
159 -2.132342 6 C s 257 1.980426 10 C px
Vector 288 Occ=0.000000D+00 E= 3.633856D+00
MO Center= -4.2D-02, 5.5D-01, -3.3D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.069566 8 C s 252 -3.758489 10 C s
155 -2.898014 6 C s 314 2.724443 12 N s
253 -2.160175 10 C px 343 -1.587169 13 O s
159 1.512931 6 C s 256 -1.495477 10 C s
99 1.442433 4 C py 195 -1.437375 8 C px
Vector 289 Occ=0.000000D+00 E= 3.642564D+00
MO Center= 5.0D-01, 7.8D-01, 6.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.950767 6 C s 161 -2.714627 6 C py
198 -2.421489 8 C s 159 2.314865 6 C s
281 2.325132 11 C s 130 2.086390 5 C s
128 2.049318 5 C py 126 -2.009570 5 C s
158 -1.816994 6 C pz 200 -1.804765 8 C py
Vector 290 Occ=0.000000D+00 E= 3.663444D+00
MO Center= 2.0D-01, 2.1D-02, 2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.804443 4 C s 281 -4.691505 11 C s
198 -3.195282 8 C s 99 -2.881878 4 C py
130 2.274898 5 C s 159 -2.221334 6 C s
196 2.229040 8 C py 157 2.015620 6 C py
194 2.007944 8 C s 283 -1.876735 11 C py
Vector 291 Occ=0.000000D+00 E= 3.678352D+00
MO Center= 1.1D-01, 2.6D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.395212 10 C s 194 -5.890271 8 C s
281 -5.718210 11 C s 97 4.589208 4 C s
126 -3.349503 5 C s 155 3.216359 6 C s
254 2.402328 10 C py 172 -2.319698 6 C dyy
122 2.222780 5 C s 389 -2.141109 15 H s
Vector 292 Occ=0.000000D+00 E= 3.695178D+00
MO Center= 2.6D-01, 4.6D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.997427 11 C s 254 -2.724505 10 C py
176 -2.692448 7 H s 253 2.230757 10 C px
314 -2.228482 12 N s 151 2.216854 6 C s
310 -2.191287 12 N s 122 -2.149205 5 C s
389 2.052282 15 H s 169 1.934527 6 C dxx
Vector 293 Occ=0.000000D+00 E= 3.730725D+00
MO Center= 4.2D-01, 3.1D-01, 3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.965230 4 C s 281 -4.642756 11 C s
252 4.182644 10 C s 159 -3.468728 6 C s
283 -3.484420 11 C py 126 -3.339239 5 C s
256 2.867093 10 C s 155 2.820253 6 C s
267 2.657940 10 C dxy 99 -2.575979 4 C py
Vector 294 Occ=0.000000D+00 E= 3.793808D+00
MO Center= -1.2D-01, 4.6D-01, 9.0D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.958107 15 H s 256 3.903018 10 C s
159 -3.491890 6 C s 143 -3.331920 5 C dyy
161 3.177493 6 C py 200 3.154767 8 C py
257 3.169526 10 C px 283 -2.554461 11 C py
115 -2.482900 4 C dyz 194 -2.271485 8 C s
Vector 295 Occ=0.000000D+00 E= 3.808062D+00
MO Center= 4.6D-01, 3.7D-02, 4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.630723 4 C s 194 -4.371005 8 C s
283 -3.999952 11 C py 99 -3.341050 4 C py
155 3.222770 6 C s 267 2.824100 10 C dxy
156 -2.458248 6 C px 253 2.397656 10 C px
211 2.287310 8 C dyy 281 -2.247174 11 C s
Vector 296 Occ=0.000000D+00 E= 3.819816D+00
MO Center= -8.3D-02, 5.3D-01, 9.5D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.494320 11 C s 155 3.081324 6 C s
176 3.028866 7 H s 198 2.903745 8 C s
151 -2.882024 6 C s 252 -2.736662 10 C s
126 -2.597192 5 C s 99 2.267950 4 C py
130 -2.226166 5 C s 97 -2.195579 4 C s
Vector 297 Occ=0.000000D+00 E= 3.860128D+00
MO Center= 2.3D-01, 6.7D-01, 2.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.279710 6 C s 114 -2.608783 4 C dyy
283 2.612834 11 C py 159 -2.515339 6 C s
101 2.386005 4 C s 209 2.107854 8 C dxy
95 2.066525 4 C py 298 2.075007 11 C dyy
277 2.058829 11 C s 72 1.941993 3 O s
Vector 298 Occ=0.000000D+00 E= 3.913861D+00
MO Center= -7.4D-02, 5.6D-01, -5.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.384397 10 C s 281 -8.081849 11 C s
97 6.742331 4 C s 194 -6.471517 8 C s
126 -5.752031 5 C s 155 5.765606 6 C s
159 4.090144 6 C s 254 3.396907 10 C py
101 -3.138047 4 C s 128 2.737652 5 C py
Vector 299 Occ=0.000000D+00 E= 3.923566D+00
MO Center= 2.9D-01, -4.1D-01, 5.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.678426 10 C s 281 -4.664791 11 C s
126 -4.301114 5 C s 194 -3.829956 8 C s
97 3.737327 4 C s 254 2.566385 10 C py
314 2.236362 12 N s 198 2.037862 8 C s
130 -1.918705 5 C s 389 -1.919558 15 H s
Vector 300 Occ=0.000000D+00 E= 3.952882D+00
MO Center= 1.0D+00, 1.6D+00, 1.2D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.247133 8 C s 130 -2.660816 5 C s
101 2.223401 4 C s 126 2.111158 5 C s
159 -1.780720 6 C s 100 -1.609423 4 C pz
43 -1.535387 2 N s 257 -1.159630 10 C px
283 -1.156363 11 C py 98 -1.125987 4 C px
Vector 301 Occ=0.000000D+00 E= 3.965953D+00
MO Center= 7.4D-01, 5.0D-01, 7.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 -4.749735 6 C dxy 176 4.747655 7 H s
155 4.686355 6 C s 281 -4.004072 11 C s
171 -3.643099 6 C dxz 254 2.615983 10 C py
126 -2.517229 5 C s 161 -2.390366 6 C py
209 -2.393773 8 C dxy 173 -2.252843 6 C dyz
Vector 302 Occ=0.000000D+00 E= 3.982843D+00
MO Center= 2.3D-01, 7.2D-01, 3.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.888442 5 C s 97 -6.918740 4 C s
155 -6.034952 6 C s 281 5.771436 11 C s
122 -5.145704 5 C s 143 -4.718972 5 C dyy
389 4.607742 15 H s 151 3.562982 6 C s
176 -3.540291 7 H s 252 -3.201276 10 C s
Vector 303 Occ=0.000000D+00 E= 4.005481D+00
MO Center= 9.0D-01, 1.8D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.548891 6 C s 155 3.354649 6 C s
126 -2.798637 5 C s 194 -2.662495 8 C s
281 -2.129574 11 C s 101 -2.069429 4 C s
252 1.907176 10 C s 170 1.731032 6 C dxy
97 1.704977 4 C s 209 1.678753 8 C dxy
Vector 304 Occ=0.000000D+00 E= 4.077389D+00
MO Center= 4.7D-01, 1.7D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.119337 4 C s 298 -4.008512 11 C dyy
97 -3.807135 4 C s 277 -3.472730 11 C s
151 3.109139 6 C s 281 3.088298 11 C s
114 2.817197 4 C dyy 172 2.633800 6 C dyy
198 2.597687 8 C s 176 -2.545260 7 H s
Vector 305 Occ=0.000000D+00 E= 4.128574D+00
MO Center= 8.6D-01, 4.4D-01, 7.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.944705 15 H s 252 -2.619400 10 C s
143 -2.573302 5 C dyy 209 2.450702 8 C dxy
171 2.357888 6 C dxz 159 2.266204 6 C s
170 2.224830 6 C dxy 176 -2.193723 7 H s
97 1.938679 4 C s 223 -1.864899 9 O s
Vector 306 Occ=0.000000D+00 E= 4.153921D+00
MO Center= 6.6D-01, 1.1D+00, 7.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.526879 4 C s 126 -3.470099 5 C s
256 3.225049 10 C s 252 -2.800422 10 C s
194 2.426254 8 C s 200 2.312845 8 C py
257 2.303900 10 C px 161 2.243334 6 C py
281 -1.975112 11 C s 93 -1.875341 4 C s
Vector 307 Occ=0.000000D+00 E= 4.216900D+00
MO Center= 9.8D-01, 1.6D+00, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.730936 6 C s 159 -5.829112 6 C s
127 -4.579968 5 C px 126 -4.518652 5 C s
157 4.523735 6 C py 198 -4.028944 8 C s
156 -3.689504 6 C px 99 -3.586703 4 C py
101 3.595396 4 C s 129 -3.287917 5 C pz
Vector 308 Occ=0.000000D+00 E= 4.253104D+00
MO Center= 1.0D+00, 5.8D-01, 9.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.280437 7 H s 159 3.862732 6 C s
171 -3.337199 6 C dxz 252 2.887576 10 C s
101 -2.858992 4 C s 155 -2.705252 6 C s
389 -2.690376 15 H s 194 2.442483 8 C s
281 -2.396636 11 C s 143 2.326241 5 C dyy
Vector 309 Occ=0.000000D+00 E= 4.308556D+00
MO Center= 1.3D-01, 5.6D-01, 2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 4.056764 11 C dyy 115 -3.390920 4 C dyz
209 3.011929 8 C dxy 281 2.873966 11 C s
170 2.857044 6 C dxy 151 -2.685860 6 C s
172 -2.633235 6 C dyy 198 2.600181 8 C s
277 2.609380 11 C s 266 -2.574807 10 C dxx
Vector 310 Occ=0.000000D+00 E= 4.400528D+00
MO Center= -5.5D-01, -9.8D-01, -8.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.217765 11 C py 99 2.786844 4 C py
198 -2.533809 8 C s 97 -2.090071 4 C s
253 -1.812568 10 C px 281 1.646714 11 C s
101 -1.583374 4 C s 130 1.555303 5 C s
343 1.551671 13 O s 317 -1.482717 12 N pz
Vector 311 Occ=0.000000D+00 E= 4.436931D+00
MO Center= -7.8D-01, 7.0D-01, -8.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.734952 6 C s 101 -6.655169 4 C s
103 -3.399598 4 C py 131 -3.152317 5 C px
72 -2.703236 3 O s 104 -2.621675 4 C pz
45 2.490635 2 N py 133 -2.186738 5 C pz
130 -2.047835 5 C s 160 -1.982065 6 C px
Vector 312 Occ=0.000000D+00 E= 4.523614D+00
MO Center= -2.7D-02, 5.0D-01, 9.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.643286 11 C s 126 3.422387 5 C s
97 2.458162 4 C s 277 1.582979 11 C s
93 -1.262492 4 C s 223 1.218508 9 O s
132 1.157371 5 C py 249 1.149906 10 C px
176 -1.102255 7 H s 122 -1.027215 5 C s
Vector 313 Occ=0.000000D+00 E= 4.609295D+00
MO Center= -2.0D-01, -9.4D-01, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.894830 4 C s 198 2.705401 8 C s
389 -2.601686 15 H s 143 2.220332 5 C dyy
159 -1.999515 6 C s 97 1.953461 4 C s
176 1.956555 7 H s 103 1.809951 4 C py
252 -1.764105 10 C s 133 1.617509 5 C pz
Vector 314 Occ=0.000000D+00 E= 4.691318D+00
MO Center= -6.4D-01, 1.5D+00, -8.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.275686 2 N s 126 -2.007487 5 C s
252 1.863145 10 C s 101 1.833847 4 C s
122 1.660277 5 C s 114 -1.626456 4 C dyy
248 -1.614882 10 C s 93 -1.546504 4 C s
159 -1.425599 6 C s 298 1.380872 11 C dyy
Vector 315 Occ=0.000000D+00 E= 4.749335D+00
MO Center= 1.2D-01, -2.7D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.602188 15 H s 176 -3.141486 7 H s
143 -2.914473 5 C dyy 97 -2.558602 4 C s
171 2.310804 6 C dxz 310 -2.078425 12 N s
93 2.002653 4 C s 159 -1.719299 6 C s
144 -1.689638 5 C dyz 101 1.652810 4 C s
Vector 316 Occ=0.000000D+00 E= 4.804790D+00
MO Center= -4.7D-01, 1.3D+00, -5.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.188544 6 C s 126 2.132628 5 C s
256 -1.579113 10 C s 298 -1.214774 11 C dyy
257 -1.097132 10 C px 283 -1.085625 11 C py
48 1.034415 2 N dxy 99 -1.004841 4 C py
54 -0.988002 2 N dxy 132 0.975983 5 C py
Vector 317 Occ=0.000000D+00 E= 4.828768D+00
MO Center= 8.4D-01, 5.2D-01, 9.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.238221 6 C s 194 1.637987 8 C s
389 1.437143 15 H s 177 -1.325233 7 H s
160 1.272868 6 C px 130 1.238490 5 C s
176 -1.206089 7 H s 126 1.183416 5 C s
200 -1.157797 8 C py 201 -1.155222 8 C pz
Vector 318 Occ=0.000000D+00 E= 4.853511D+00
MO Center= -2.3D-01, -6.2D-01, 4.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.677581 10 C s 256 2.379440 10 C s
281 -2.195218 11 C s 200 1.705535 8 C py
257 1.624594 10 C px 159 -1.570570 6 C s
310 -1.406833 12 N s 283 1.360840 11 C py
161 1.225184 6 C py 259 1.113566 10 C pz
Vector 319 Occ=0.000000D+00 E= 4.863843D+00
MO Center= -7.6D-01, 1.2D+00, -9.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.817818 10 C s 281 -2.359208 11 C s
126 -2.055644 5 C s 155 1.544802 6 C s
310 -1.474014 12 N s 97 1.233360 4 C s
39 1.199613 2 N s 389 -1.131943 15 H s
128 1.057994 5 C py 122 1.029862 5 C s
Vector 320 Occ=0.000000D+00 E= 4.898271D+00
MO Center= -4.2D-01, -1.6D+00, 1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.049062 11 C s 97 -3.257456 4 C s
252 -2.986378 10 C s 155 -2.529358 6 C s
126 1.720087 5 C s 254 -1.547059 10 C py
223 1.415565 9 O s 198 1.276098 8 C s
196 1.219617 8 C py 253 1.206904 10 C px
Vector 321 Occ=0.000000D+00 E= 4.995061D+00
MO Center= -4.7D-01, 5.6D-01, -4.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.300367 3 O s 310 2.226501 12 N s
45 -1.704393 2 N py 14 -1.622366 1 O s
281 -1.371842 11 C s 95 1.346498 4 C py
298 1.350430 11 C dyy 97 1.115996 4 C s
277 1.117647 11 C s 268 -1.088486 10 C dxz
Vector 322 Occ=0.000000D+00 E= 5.001063D+00
MO Center= -1.9D-01, -1.7D+00, 4.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.011594 13 O s 372 -2.152718 14 O s
317 -1.971717 12 N pz 315 -1.889881 12 N px
310 -1.472116 12 N s 314 -1.447646 12 N s
256 1.426837 10 C s 259 1.357130 10 C pz
97 1.227722 4 C s 328 -1.186294 12 N dyz
Vector 323 Occ=0.000000D+00 E= 5.022191D+00
MO Center= -5.5D-01, 1.4D+00, -9.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.371593 8 C s 14 -1.531504 1 O s
343 -1.534964 13 O s 130 -1.519166 5 C s
97 -1.372649 4 C s 317 1.144675 12 N pz
159 1.099416 6 C s 372 1.079294 14 O s
161 0.991700 6 C py 131 -0.961549 5 C px
Vector 324 Occ=0.000000D+00 E= 5.043079D+00
MO Center= -1.1D+00, 2.1D+00, -1.7D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 1.662717 10 C s 257 -1.201947 10 C px
161 -1.183552 6 C py 155 1.089208 6 C s
101 1.045123 4 C s 131 1.035340 5 C px
281 -1.026550 11 C s 7 -0.984791 1 O px
104 0.982678 4 C pz 126 -0.983806 5 C s
Vector 325 Occ=0.000000D+00 E= 5.045147D+00
MO Center= -4.4D-01, -8.8D-01, -8.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -5.001822 10 C s 198 4.867648 8 C s
257 -3.907888 10 C px 259 -3.501988 10 C pz
159 2.821048 6 C s 372 2.833829 14 O s
315 2.768456 12 N px 72 2.698024 3 O s
45 -2.564068 2 N py 14 -2.454055 1 O s
Vector 326 Occ=0.000000D+00 E= 5.056407D+00
MO Center= -6.0D-01, -4.9D-01, -3.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.495918 6 C s 198 -2.119000 8 C s
200 -2.027680 8 C py 281 -1.729933 11 C s
314 1.703021 12 N s 130 1.422710 5 C s
14 1.308953 1 O s 258 1.236937 10 C py
256 -1.200707 10 C s 160 1.182527 6 C px
Vector 327 Occ=0.000000D+00 E= 5.058142D+00
MO Center= -7.0D-01, -2.0D+00, -3.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.512043 6 C s 256 -2.260913 10 C s
257 -2.030628 10 C px 97 1.628629 4 C s
14 1.480379 1 O s 283 -1.397486 11 C py
287 1.388925 11 C py 281 -1.377921 11 C s
200 -1.327570 8 C py 45 1.305548 2 N py
Vector 328 Occ=0.000000D+00 E= 5.073966D+00
MO Center= -1.6D-01, -6.8D-01, 1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.232077 8 C s 314 -2.245979 12 N s
130 -2.170987 5 C s 43 -1.999507 2 N s
281 -1.889712 11 C s 159 -1.741782 6 C s
101 1.663434 4 C s 97 1.627352 4 C s
194 -1.380694 8 C s 343 1.303633 13 O s
Vector 329 Occ=0.000000D+00 E= 5.088667D+00
MO Center= -4.4D-01, 1.1D+00, -7.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.356471 8 C s 130 -3.292322 5 C s
101 3.241663 4 C s 256 -3.166746 10 C s
257 -2.310842 10 C px 259 -2.113045 10 C pz
43 2.042715 2 N s 57 1.940961 2 N dyz
115 -1.818800 4 C dyz 102 1.714156 4 C px
Vector 330 Occ=0.000000D+00 E= 5.116236D+00
MO Center= 1.3D+00, -8.6D-01, 7.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.632529 6 C s 201 -1.927424 8 C pz
257 -1.741002 10 C px 256 -1.529920 10 C s
200 -1.512740 8 C py 314 -1.438297 12 N s
161 -1.419298 6 C py 198 -1.173109 8 C s
222 1.167797 9 O pz 252 -1.162384 10 C s
Vector 331 Occ=0.000000D+00 E= 5.150755D+00
MO Center= 8.4D-01, 1.3D+00, 9.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.522501 5 C dyy 151 -2.122908 6 C s
169 -1.958630 6 C dxx 171 -1.904478 6 C dxz
122 1.791920 5 C s 314 -1.747377 12 N s
256 1.660288 10 C s 152 1.601898 6 C px
259 1.545879 10 C pz 123 1.457914 5 C px
Vector 332 Occ=0.000000D+00 E= 5.197675D+00
MO Center= -2.7D-01, -1.4D+00, 1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.224987 12 N s 314 -5.778442 12 N s
281 -3.866109 11 C s 155 3.462189 6 C s
126 -3.226163 5 C s 39 3.028945 2 N s
43 -2.755170 2 N s 194 -2.764467 8 C s
343 2.442445 13 O s 248 -2.290526 10 C s
Vector 333 Occ=0.000000D+00 E= 5.237613D+00
MO Center= -4.9D-01, 1.3D+00, -7.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.405284 2 N s 281 -3.420547 11 C s
43 -3.384172 2 N s 93 -3.279969 4 C s
126 -3.211502 5 C s 114 -2.708524 4 C dyy
252 2.496762 10 C s 159 2.317226 6 C s
100 2.302479 4 C pz 279 2.174124 11 C py
Vector 334 Occ=0.000000D+00 E= 5.356897D+00
MO Center= 5.1D-01, -1.6D+00, 5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 3.617618 10 C s 200 3.125634 8 C py
159 -2.809138 6 C s 161 2.760344 6 C py
257 2.762531 10 C px 155 2.509741 6 C s
201 1.866436 8 C pz 196 -1.730013 8 C py
126 -1.721096 5 C s 157 -1.687897 6 C py
Vector 335 Occ=0.000000D+00 E= 5.429940D+00
MO Center= -2.5D-01, -1.7D+00, 3.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 2.377211 12 N dxz 198 1.836843 8 C s
312 -1.582779 12 N py 155 -1.520758 6 C s
57 -1.381924 2 N dyz 327 -1.347713 12 N dyy
101 1.295613 4 C s 268 -1.222661 10 C dxz
254 -1.124730 10 C py 194 1.100406 8 C s
Vector 336 Occ=0.000000D+00 E= 5.464878D+00
MO Center= -8.0D-02, 1.9D-01, -2.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.470209 2 N dyz 155 -2.232674 6 C s
126 2.133547 5 C s 267 2.033127 10 C dxy
196 2.005281 8 C py 277 1.631991 11 C s
328 1.631563 12 N dyz 100 -1.538550 4 C pz
270 1.522065 10 C dyz 253 1.490725 10 C px
Vector 337 Occ=0.000000D+00 E= 5.471550D+00
MO Center= -2.1D-01, 2.0D-01, -3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.742957 11 C py 57 2.298988 2 N dyz
97 -2.261336 4 C s 253 -2.242190 10 C px
281 1.914623 11 C s 99 1.887416 4 C py
114 -1.784589 4 C dyy 161 1.791304 6 C py
267 -1.739643 10 C dxy 279 1.638255 11 C py
Vector 338 Occ=0.000000D+00 E= 5.477859D+00
MO Center= -8.9D-01, 1.4D+00, -1.3D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.649500 4 C dyz 56 -1.930852 2 N dyy
58 1.818606 2 N dzz 281 -1.752570 11 C s
113 1.367832 4 C dxz 42 1.238488 2 N pz
99 -1.242360 4 C py 55 1.211392 2 N dxz
8 -1.172785 1 O py 122 -1.172164 5 C s
Vector 339 Occ=0.000000D+00 E= 6.340059D+00
MO Center= -5.8D-01, -1.8D+00, 1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 2.309726 10 C s 310 2.256032 12 N s
198 -2.068771 8 C s 314 -1.883177 12 N s
306 -1.836364 12 N s 326 -1.488913 12 N dxz
329 -1.406347 12 N dzz 324 -1.361569 12 N dxx
257 1.329705 10 C px 259 1.192488 10 C pz
Vector 340 Occ=0.000000D+00 E= 6.348301D+00
MO Center= 9.1D-01, -2.0D-01, 2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 2.310154 8 C s 176 2.122372 7 H s
209 -2.058635 8 C dxy 171 -1.856875 6 C dxz
208 1.790387 8 C dxx 39 -1.594964 2 N s
191 1.554253 8 C px 220 1.535554 9 O px
169 -1.441331 6 C dxx 122 1.412951 5 C s
Vector 341 Occ=0.000000D+00 E= 6.381450D+00
MO Center= 3.2D-01, 7.8D-01, -3.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.339131 8 C dxy 171 1.594255 6 C dxz
191 -1.596287 8 C px 176 -1.547213 7 H s
115 -1.491604 4 C dyz 66 1.418366 3 O py
56 1.402641 2 N dyy 298 1.390985 11 C dyy
314 1.361006 12 N s 39 -1.317639 2 N s
Vector 342 Occ=0.000000D+00 E= 6.437888D+00
MO Center= -1.1D+00, 2.2D+00, -1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.961529 2 N py 14 1.623646 1 O s
99 -1.631237 4 C py 41 1.514861 2 N py
38 1.490582 2 N pz 72 -1.356755 3 O s
9 1.346702 1 O pz 68 -1.296326 3 O s
10 1.289114 1 O s 66 1.278906 3 O py
Vector 343 Occ=0.000000D+00 E= 6.440192D+00
MO Center= -3.9D-01, -2.7D+00, 6.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 2.046692 12 N pz 343 -1.767637 13 O s
307 1.662651 12 N px 313 1.490737 12 N pz
328 -1.477306 12 N dyz 372 1.441104 14 O s
338 1.395390 13 O pz 368 1.313880 14 O s
325 -1.282524 12 N dxy 339 -1.239645 13 O s
Vector 344 Occ=0.000000D+00 E= 6.727297D+00
MO Center= -1.1D+00, 2.3D+00, -1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.418638 11 C s 19 -1.261293 1 O dxy
78 -0.829401 3 O dxz 159 0.770827 6 C s
126 -0.736636 5 C s 99 0.655213 4 C py
252 -0.653108 10 C s 25 0.612270 1 O dxy
22 0.550724 1 O dyz 101 -0.550936 4 C s
Vector 345 Occ=0.000000D+00 E= 6.740880D+00
MO Center= -3.7D-01, -2.8D+00, 7.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.159047 4 C s 155 1.106766 6 C s
283 -1.075471 11 C py 194 -1.043117 8 C s
256 0.825019 10 C s 351 -0.786408 13 O dyz
198 -0.707943 8 C s 347 0.700507 13 O dxx
252 -0.686439 10 C s 377 -0.687749 14 O dxy
Vector 346 Occ=0.000000D+00 E= 6.755422D+00
MO Center= -9.9D-01, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.960444 3 O dxz 19 0.912089 1 O dxy
39 -0.750676 2 N s 198 0.675087 8 C s
281 0.624729 11 C s 20 -0.619445 1 O dxz
130 -0.615745 5 C s 99 0.590334 4 C py
81 0.506532 3 O dzz 77 0.500767 3 O dxy
Vector 347 Occ=0.000000D+00 E= 6.779064D+00
MO Center= -4.2D-01, -2.6D+00, 4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.930920 4 C s 281 -1.481343 11 C s
283 -1.316512 11 C py 103 1.066102 4 C py
101 0.995972 4 C s 99 -0.880506 4 C py
253 0.820204 10 C px 377 -0.790956 14 O dxy
198 0.667302 8 C s 200 -0.635132 8 C py
Vector 348 Occ=0.000000D+00 E= 6.799420D+00
MO Center= 2.0D+00, -1.3D+00, 9.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.070049 9 O dyz 232 -0.862343 9 O dxy
343 -0.728488 13 O s 236 0.684991 9 O dzz
283 0.654544 11 C py 281 0.647336 11 C s
252 -0.616147 10 C s 99 0.592784 4 C py
241 -0.586418 9 O dyz 97 -0.564459 4 C s
Vector 349 Occ=0.000000D+00 E= 6.819868D+00
MO Center= -9.1D-01, 1.9D+00, -1.4D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.671548 2 N s 101 -1.181808 4 C s
159 1.124167 6 C s 78 -0.960446 3 O dxz
281 -0.931186 11 C s 99 -0.918332 4 C py
103 -0.780592 4 C py 314 -0.772573 12 N s
72 -0.701191 3 O s 132 0.660325 5 C py
Vector 350 Occ=0.000000D+00 E= 6.829195D+00
MO Center= -6.3D-01, -1.7D+00, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.026384 12 N s 194 -1.247386 8 C s
159 1.206526 6 C s 256 -1.174612 10 C s
380 1.021199 14 O dyz 281 -0.876278 11 C s
101 -0.847807 4 C s 348 -0.848791 13 O dxy
254 0.829993 10 C py 343 -0.790422 13 O s
Vector 351 Occ=0.000000D+00 E= 6.836545D+00
MO Center= -7.4D-01, -1.4D+00, -1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.240376 12 N pz 343 -1.020963 13 O s
368 0.995587 14 O s 99 -0.960326 4 C py
311 0.955503 12 N px 339 -0.927952 13 O s
380 -0.928280 14 O dyz 41 0.904504 2 N py
126 0.883126 5 C s 348 -0.870871 13 O dxy
Vector 352 Occ=0.000000D+00 E= 6.839922D+00
MO Center= -7.4D-01, 3.8D-01, -8.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.365090 2 N py 256 1.159125 10 C s
68 -1.143851 3 O s 252 1.023748 10 C s
10 0.997989 1 O s 314 -0.879016 12 N s
348 0.874794 13 O dxy 259 0.808047 10 C pz
42 0.784630 2 N pz 368 -0.764013 14 O s
Vector 353 Occ=0.000000D+00 E= 6.861694D+00
MO Center= 2.2D+00, -1.2D+00, 1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.507348 8 C dxy 314 -1.315527 12 N s
212 1.077727 8 C dyz 235 1.075374 9 O dyz
233 1.064118 9 O dxz 170 1.007162 6 C dxy
266 -1.010100 10 C dxx 298 0.971788 11 C dyy
248 -0.949637 10 C s 126 0.917507 5 C s
Vector 354 Occ=0.000000D+00 E= 6.933452D+00
MO Center= -1.0D+00, 2.5D+00, -1.7D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.472271 11 C s 77 1.315238 3 O dxy
99 1.062916 4 C py 126 -1.033411 5 C s
83 -0.950558 3 O dxy 283 0.851811 11 C py
20 0.783465 1 O dxz 54 -0.623571 2 N dxy
80 -0.612479 3 O dyz 26 -0.591520 1 O dxz
Vector 355 Occ=0.000000D+00 E= 6.948011D+00
MO Center= -3.5D-01, -2.8D+00, 7.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.375403 11 C py 97 1.331949 4 C s
253 0.864254 10 C px 194 -0.829882 8 C s
348 0.830001 13 O dxy 252 -0.788693 10 C s
352 0.709525 13 O dzz 99 -0.662048 4 C py
380 0.647999 14 O dyz 155 0.630892 6 C s
Vector 356 Occ=0.000000D+00 E= 6.969038D+00
MO Center= -1.0D+00, 1.6D+00, -1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.672785 4 C s 126 -1.476894 5 C s
281 -1.449216 11 C s 77 1.009548 3 O dxy
252 0.827105 10 C s 155 0.738182 6 C s
83 -0.693940 3 O dxy 19 -0.658632 1 O dxy
159 0.658004 6 C s 161 -0.640802 6 C py
Vector 357 Occ=0.000000D+00 E= 6.988121D+00
MO Center= -7.2D-01, -2.1D+00, 1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.187075 11 C s 252 -2.696461 10 C s
155 -1.589662 6 C s 254 -1.490322 10 C py
126 1.470519 5 C s 97 -1.245757 4 C s
253 1.176248 10 C px 196 1.125989 8 C py
282 0.841656 11 C px 283 -0.814292 11 C py
Vector 358 Occ=0.000000D+00 E= 7.032271D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -1.091274 9 O dyz 233 1.052887 9 O dxz
241 0.809326 9 O dyz 239 -0.772274 9 O dxz
231 -0.740359 9 O dxx 254 -0.707961 10 C py
253 -0.695631 10 C px 281 0.665303 11 C s
159 0.661446 6 C s 212 0.564277 8 C dyz
Vector 359 Occ=0.000000D+00 E= 7.040302D+00
MO Center= -1.0D+00, 2.4D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.230154 3 O dyz 155 -1.048299 6 C s
41 -1.018270 2 N py 22 -0.853049 1 O dyz
86 -0.856715 3 O dyz 10 -0.793346 1 O s
99 0.783438 4 C py 68 0.766987 3 O s
42 -0.725296 2 N pz 97 -0.647778 4 C s
Vector 360 Occ=0.000000D+00 E= 7.046727D+00
MO Center= -4.8D-01, -2.7D+00, 5.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.325665 11 C s 97 -1.082454 4 C s
349 -0.949571 13 O dxz 252 -0.941182 10 C s
313 0.875483 12 N pz 378 0.783344 14 O dxz
339 -0.744014 13 O s 368 0.728781 14 O s
377 -0.692748 14 O dxy 194 0.688304 8 C s
Vector 361 Occ=0.000000D+00 E= 7.178040D+00
MO Center= -5.7D-01, -2.3D+00, 3.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.608165 12 N s 281 1.592534 11 C s
314 -1.499950 12 N s 312 -1.400978 12 N py
256 1.241744 10 C s 97 -1.103946 4 C s
254 -1.077899 10 C py 99 1.000420 4 C py
377 -1.004797 14 O dxy 351 0.971506 13 O dyz
Vector 362 Occ=0.000000D+00 E= 7.181932D+00
MO Center= -1.0D+00, 1.9D+00, -1.6D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.365660 2 N s 97 -2.224902 4 C s
283 1.771532 11 C py 43 1.653822 2 N s
100 1.533218 4 C pz 252 1.508840 10 C s
42 1.335079 2 N pz 41 -1.208501 2 N py
80 -1.085713 3 O dyz 57 1.020582 2 N dyz
Vector 363 Occ=0.000000D+00 E= 7.275696D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.381558 6 C s 155 -2.031690 6 C s
211 -1.749903 8 C dyy 223 1.612966 9 O s
209 1.349820 8 C dxy 151 1.277604 6 C s
256 -1.269729 10 C s 200 -1.189730 8 C py
101 -1.153960 4 C s 210 1.153241 8 C dxz
Vector 364 Occ=0.000000D+00 E= 7.285710D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.969396 9 O s 252 -4.086084 10 C s
155 -2.995739 6 C s 195 -2.972836 8 C px
208 -2.650525 8 C dxx 194 2.371096 8 C s
126 2.205149 5 C s 224 -2.215132 9 O px
196 2.092963 8 C py 225 1.978462 9 O py
Vector 365 Occ=0.000000D+00 E= 7.382633D+00
MO Center= -9.3D-01, 2.2D+00, -1.5D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.511313 3 O s 10 2.831474 1 O s
43 2.456069 2 N s 198 2.336960 8 C s
256 -2.177949 10 C s 70 -1.724524 3 O py
39 -1.612093 2 N s 281 -1.558195 11 C s
101 1.459620 4 C s 35 -1.393535 2 N s
Vector 366 Occ=0.000000D+00 E= 7.385337D+00
MO Center= -5.3D-01, -2.5D+00, 4.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.206945 14 O s 339 3.030653 13 O s
314 2.790519 12 N s 155 2.261175 6 C s
126 -1.955694 5 C s 312 1.872619 12 N py
194 -1.543131 8 C s 198 -1.541320 8 C s
310 -1.424774 12 N s 223 -1.362541 9 O s
Vector 367 Occ=0.000000D+00 E= 7.430478D+00
MO Center= -5.7D-01, -2.1D+00, 3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.930967 13 O s 368 -3.887339 14 O s
313 -2.674578 12 N pz 311 -2.402410 12 N px
68 1.653053 3 O s 252 1.257917 10 C s
10 -1.219383 1 O s 342 -1.188687 13 O pz
41 -1.176057 2 N py 369 -1.152932 14 O px
Vector 368 Occ=0.000000D+00 E= 7.450818D+00
MO Center= -1.0D+00, 1.6D+00, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.081932 1 O s 68 -4.085526 3 O s
41 3.457511 2 N py 99 -3.451273 4 C py
281 -3.013481 11 C s 42 2.580057 2 N pz
97 2.518146 4 C s 283 -2.418970 11 C py
13 1.764152 1 O pz 155 1.701119 6 C s
Vector 369 Occ=0.000000D+00 E= 8.567250D+00
MO Center= -3.9D-01, 1.3D-01, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.399046 11 C s 281 3.458061 11 C s
93 3.341086 4 C s 97 3.356034 4 C s
248 2.851936 10 C s 43 -2.437930 2 N s
252 2.414435 10 C s 289 -2.305221 11 C dxx
294 -2.307910 11 C dzz 292 -2.231111 11 C dyy
Vector 370 Occ=0.000000D+00 E= 8.647756D+00
MO Center= 7.5D-01, 1.2D+00, 9.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.845359 5 C s 151 4.439161 6 C s
155 4.069304 6 C s 126 3.502742 5 C s
159 -2.468691 6 C s 101 2.443898 4 C s
137 -2.149419 5 C dyy 139 -2.143353 5 C dzz
168 -2.147447 6 C dzz 134 -2.132233 5 C dxx
Vector 371 Occ=0.000000D+00 E= 8.798635D+00
MO Center= -3.9D-02, 1.5D-01, 2.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.714142 4 C s 252 -5.707035 10 C s
248 -4.267618 10 C s 93 4.116872 4 C s
314 3.150858 12 N s 43 -2.414153 2 N s
260 2.185331 10 C dxx 265 2.186887 10 C dzz
263 2.175101 10 C dyy 105 -2.140463 4 C dxx
Vector 372 Occ=0.000000D+00 E= 8.850378D+00
MO Center= 1.4D+00, -3.2D-01, 8.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.603901 8 C s 190 5.727559 8 C s
198 -3.188551 8 C s 202 -2.951378 8 C dxx
205 -2.930928 8 C dyy 207 -2.920028 8 C dzz
159 -2.674146 6 C s 208 -2.645831 8 C dxx
211 -2.535091 8 C dyy 213 -2.537247 8 C dzz
Vector 373 Occ=0.000000D+00 E= 8.948719D+00
MO Center= 7.7D-01, 8.8D-01, 8.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.165762 6 C s 126 -6.416196 5 C s
159 -4.851039 6 C s 194 -3.611913 8 C s
151 3.543370 6 C s 122 -3.290374 5 C s
256 2.451438 10 C s 281 2.366425 11 C s
101 2.301543 4 C s 169 -2.180205 6 C dxx
Vector 374 Occ=0.000000D+00 E= 9.015590D+00
MO Center= -2.1D-01, 2.4D-01, -7.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.357653 11 C s 97 -8.303674 4 C s
252 -6.922333 10 C s 126 4.388309 5 C s
277 3.464731 11 C s 155 -3.367079 6 C s
43 2.932002 2 N s 93 -2.834549 4 C s
248 -2.773159 10 C s 194 2.753531 8 C s
Vector 375 Occ=0.000000D+00 E= 1.270632D+01
MO Center= -7.5D-01, 8.9D-01, -8.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.058695 2 N s 35 5.845642 2 N s
306 -3.623173 12 N s 310 -3.630764 12 N s
47 -2.764452 2 N dxx 50 -2.743956 2 N dyy
52 -2.754824 2 N dzz 198 2.346047 8 C s
53 -2.251108 2 N dxx 56 -2.249231 2 N dyy
Vector 376 Occ=0.000000D+00 E= 1.271732D+01
MO Center= -5.0D-01, -1.1D+00, -4.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.215891 12 N s 306 5.794511 12 N s
39 4.129374 2 N s 35 3.529231 2 N s
318 -2.750919 12 N dxx 321 -2.761797 12 N dyy
323 -2.751926 12 N dzz 256 2.495963 10 C s
324 -2.289143 12 N dxx 327 -2.285772 12 N dyy
Vector 377 Occ=0.000000D+00 E= 1.779187D+01
MO Center= 1.6D-01, -1.1D+00, 8.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.699049 12 N s 223 -4.401504 9 O s
219 -4.171642 9 O s 364 3.954416 14 O s
43 -3.779998 2 N s 368 3.529438 14 O s
335 3.249780 13 O s 339 3.260037 13 O s
6 -2.839361 1 O s 343 -2.756637 13 O s
Vector 378 Occ=0.000000D+00 E= 1.781231D+01
MO Center= 5.7D-01, -1.8D+00, 6.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.081171 12 N s 223 5.081285 9 O s
219 4.741346 9 O s 364 3.930676 14 O s
335 3.805463 13 O s 368 3.765242 14 O s
339 3.487240 13 O s 43 3.304917 2 N s
372 -3.197146 14 O s 343 -3.019951 13 O s
Vector 379 Occ=0.000000D+00 E= 1.783739D+01
MO Center= -9.3D-02, 1.2D+00, -9.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.110339 2 N s 101 -5.182304 4 C s
6 4.786468 1 O s 10 4.632025 1 O s
159 4.427377 6 C s 223 -4.412442 9 O s
219 -4.052814 9 O s 64 4.020203 3 O s
68 3.873250 3 O s 72 -3.817002 3 O s
Vector 380 Occ=0.000000D+00 E= 1.801334D+01
MO Center= -8.2D-01, 6.7D-01, -8.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.299244 3 O s 14 -5.184040 1 O s
68 -5.156198 3 O s 64 -4.525292 3 O s
10 4.431863 1 O s 343 4.352877 13 O s
6 3.896136 1 O s 372 -3.913032 14 O s
159 -3.877908 6 C s 45 -3.687754 2 N py
Vector 381 Occ=0.000000D+00 E= 1.803508D+01
MO Center= -6.5D-01, -9.3D-01, -1.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.618467 13 O s 372 -5.815870 14 O s
339 -5.202543 13 O s 72 -5.041683 3 O s
368 4.593213 14 O s 14 4.429489 1 O s
335 -4.434003 13 O s 68 4.008501 3 O s
364 3.969036 14 O s 198 -3.897459 8 C s
Vector 382 Occ=0.000000D+00 E= 3.489952D+01
MO Center= 7.1D-01, 6.6D-01, 7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.468194 6 C s 101 4.444654 4 C s
155 4.318279 6 C s 151 3.659931 6 C s
314 -3.520615 12 N s 126 3.364573 5 C s
194 3.302440 8 C s 122 3.157664 5 C s
147 -2.704711 6 C s 43 -2.640345 2 N s
Vector 383 Occ=0.000000D+00 E= 3.563087D+01
MO Center= 2.7D-01, -3.4D-01, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.995176 8 C s 281 -5.018641 11 C s
277 -4.934631 11 C s 252 -3.421084 10 C s
273 3.166169 11 C s 190 2.944173 8 C s
198 -2.725490 8 C s 186 -2.678845 8 C s
211 -2.248787 8 C dyy 208 -2.073014 8 C dxx
Vector 384 Occ=0.000000D+00 E= 3.573094D+01
MO Center= 5.5D-01, 6.2D-01, 5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.029907 8 C s 126 -5.229139 5 C s
198 -4.703554 8 C s 122 -3.890983 5 C s
281 3.265629 11 C s 190 3.063681 8 C s
118 2.954605 5 C s 130 2.961645 5 C s
252 -2.806075 10 C s 159 -2.769600 6 C s
Vector 385 Occ=0.000000D+00 E= 3.586305D+01
MO Center= 8.4D-01, 4.4D-01, 8.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.973213 6 C s 159 -5.557523 6 C s
126 -5.074279 5 C s 252 -4.685619 10 C s
151 3.676626 6 C s 194 -3.383406 8 C s
147 -3.337376 6 C s 248 -3.151891 10 C s
101 2.862266 4 C s 169 -2.664356 6 C dxx
Vector 386 Occ=0.000000D+00 E= 3.613317D+01
MO Center= -1.9D-01, 5.8D-01, -6.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.430499 4 C s 252 -5.106922 10 C s
93 4.828080 4 C s 89 -3.704833 4 C s
43 -3.206946 2 N s 248 -3.222054 10 C s
111 -2.570316 4 C dxx 116 -2.469980 4 C dzz
114 -2.358915 4 C dyy 244 2.342927 10 C s
Vector 387 Occ=0.000000D+00 E= 3.646384D+01
MO Center= 4.6D-03, 3.1D-01, 1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.240440 11 C s 97 -6.828142 4 C s
252 -6.514003 10 C s 126 4.531252 5 C s
248 -3.406082 10 C s 277 3.384251 11 C s
194 3.331455 8 C s 155 -3.181139 6 C s
122 3.073306 5 C s 93 -2.830186 4 C s
Vector 388 Occ=0.000000D+00 E= 5.107739D+01
MO Center= -6.8D-01, 3.1D-01, -6.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.304118 2 N s 310 -5.183874 12 N s
35 4.258829 2 N s 306 -3.512624 12 N s
31 -3.472681 2 N s 198 2.969701 8 C s
302 2.865682 12 N s 256 -2.655355 10 C s
53 -2.120971 2 N dxx 58 -2.103903 2 N dzz
Vector 389 Occ=0.000000D+00 E= 5.116522D+01
MO Center= -5.8D-01, -5.5D-01, -2.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.523573 12 N s 39 5.648505 2 N s
306 4.200461 12 N s 302 -3.478179 12 N s
35 3.436524 2 N s 31 -2.870871 2 N s
256 2.595570 10 C s 327 -2.215848 12 N dyy
324 -2.136827 12 N dxx 329 -2.083836 12 N dzz
Vector 390 Occ=0.000000D+00 E= 6.750445D+01
MO Center= -4.0D-01, -1.5D+00, -2.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.495982 12 N s 368 4.496667 14 O s
43 -3.833096 2 N s 339 3.578492 13 O s
372 -3.581995 14 O s 364 3.351719 14 O s
343 -3.189612 13 O s 223 -2.921438 9 O s
256 -2.794475 10 C s 360 -2.784107 14 O s
Vector 391 Occ=0.000000D+00 E= 6.753697D+01
MO Center= 1.3D+00, -1.4D+00, 7.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.455332 9 O s 314 5.438232 12 N s
219 4.014997 9 O s 43 3.695252 2 N s
198 3.459760 8 C s 215 -3.443064 9 O s
343 -2.983975 13 O s 339 2.934101 13 O s
368 2.523894 14 O s 155 -2.412949 6 C s
Vector 392 Occ=0.000000D+00 E= 6.771955D+01
MO Center= -3.4D-01, 1.1D+00, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.128138 2 N s 101 -5.663655 4 C s
10 4.928370 1 O s 159 4.765862 6 C s
14 -4.124440 1 O s 223 -3.963884 9 O s
72 -3.882118 3 O s 68 3.744793 3 O s
6 3.448720 1 O s 103 -3.280024 4 C py
Vector 393 Occ=0.000000D+00 E= 6.834924D+01
MO Center= -7.3D-01, 3.6D-01, -6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.896516 3 O s 343 5.403230 13 O s
14 -5.284079 1 O s 68 -5.233036 3 O s
159 -4.734951 6 C s 372 -4.745598 14 O s
339 -4.180475 13 O s 10 4.090449 1 O s
45 -3.974787 2 N py 368 3.621624 14 O s
Vector 394 Occ=0.000000D+00 E= 6.846273D+01
MO Center= -6.4D-01, -5.3D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.208947 13 O s 72 -6.286824 3 O s
372 -6.162009 14 O s 14 5.356198 1 O s
339 -5.250536 13 O s 68 4.622415 3 O s
198 -4.439513 8 C s 368 4.401142 14 O s
45 4.136555 2 N py 317 -4.155961 12 N pz
center of mass
--------------
x = -0.01941967 y = -0.03935718 z = -0.03081199
moments of inertia (a.u.)
------------------
3427.194707348254 283.200680701203 -631.133011115101
283.200680701203 1644.554619752838 825.829359830678
-631.133011115101 825.829359830678 3408.970630132392
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.543959 0.027137 0.027137 0.489685
1 0 1 0 1.224517 0.514473 0.514473 0.195571
1 0 0 1 0.831667 0.435409 0.435409 -0.039151
2 2 0 0 -55.871084 -235.233992 -235.233992 414.596900
2 1 1 0 2.684275 69.023048 69.023048 -135.361822
2 1 0 1 -3.058108 -163.201429 -163.201429 323.344750
2 0 2 0 -63.190196 -689.004875 -689.004875 1314.819553
2 0 1 1 8.072224 205.799030 205.799030 -403.525836
2 0 0 2 -56.438092 -240.349600 -240.349600 424.261108
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.690792 3.001119 -4.404475 -0.000020 -0.000012 -0.000042
2 N -1.715320 4.002444 -2.590472 0.000023 -0.000013 0.000002
3 O -1.307675 6.244047 -2.318192 0.000004 0.000018 -0.000002
4 C -0.977628 2.350615 -0.521083 0.000053 0.000050 0.000137
5 C 0.675635 3.284181 1.482212 0.000014 0.000010 -0.000169
6 C 2.467086 1.718702 2.355256 0.000028 -0.000016 -0.000013
7 H 3.943335 2.359841 3.615331 0.000003 -0.000021 0.000001
8 C 2.728677 -0.961339 1.503405 -0.000077 0.000029 0.000084
9 O 4.483129 -2.269800 2.055690 0.000014 0.000013 -0.000024
10 C 0.342508 -1.962925 0.169335 0.000035 -0.000047 0.000059
11 C -1.067104 -0.134324 -0.700285 -0.000047 -0.000025 -0.000065
12 N -0.648195 -4.450976 0.877417 0.000020 0.000030 -0.000023
13 O 0.314315 -5.496645 2.664728 0.000000 -0.000005 -0.000042
14 O -2.365321 -5.236926 -0.417863 -0.000007 0.000010 0.000028
15 H 0.606666 5.271634 1.964759 -0.000043 -0.000021 0.000069
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 74.85 |
----------------------------------------
| WALL | 0.04 | 75.38 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -714.57268423 1.5D-07 0.00007 0.00002 0.00105 0.00417 5059.7
ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.21190 0.00005
2 Stretch 2 3 1.21424 0.00002
3 Stretch 2 4 1.45453 0.00003
4 Stretch 4 5 1.46057 -0.00007
5 Stretch 4 11 1.31924 0.00002
6 Stretch 5 6 1.34105 0.00002
7 Stretch 5 15 1.08289 -0.00000
8 Stretch 6 7 1.08167 -0.00000
9 Stretch 6 8 1.49456 -0.00004
10 Stretch 8 9 1.19449 -0.00000
11 Stretch 8 10 1.54069 -0.00002
12 Stretch 10 11 1.30558 0.00002
13 Stretch 10 12 1.46586 -0.00005
14 Stretch 12 13 1.20837 -0.00003
15 Stretch 12 14 1.21180 -0.00002
16 Bend 1 2 3 126.64091 -0.00001
17 Bend 1 2 4 116.60901 0.00001
18 Bend 2 4 5 120.26073 0.00001
19 Bend 2 4 11 122.36195 -0.00002
20 Bend 3 2 4 116.74798 0.00000
21 Bend 4 5 6 117.67996 0.00001
22 Bend 4 5 15 118.65062 0.00000
23 Bend 4 11 10 133.86241 -0.00002
24 Bend 5 4 11 114.25618 0.00001
25 Bend 5 6 7 121.94813 0.00001
26 Bend 5 6 8 123.21292 0.00001
27 Bend 6 5 15 122.85707 -0.00001
28 Bend 6 8 9 123.24730 -0.00001
29 Bend 6 8 10 112.87573 0.00001
30 Bend 7 6 8 114.62509 -0.00001
31 Bend 8 10 11 112.01151 -0.00001
32 Bend 8 10 12 119.01108 0.00001
33 Bend 9 8 10 123.34717 -0.00000
34 Bend 10 12 13 117.42776 0.00000
35 Bend 10 12 14 115.58591 0.00000
36 Bend 11 10 12 123.46799 0.00000
37 Bend 13 12 14 126.98633 -0.00001
38 Torsion 1 2 4 5 166.91920 -0.00000
39 Torsion 1 2 4 11 8.04423 0.00000
40 Torsion 2 4 5 6 -140.03373 0.00000
41 Torsion 2 4 5 15 29.94557 0.00002
42 Torsion 2 4 11 10 144.08141 0.00000
43 Torsion 3 2 4 5 -13.57264 0.00000
44 Torsion 3 2 4 11 -172.44760 0.00000
45 Torsion 4 5 6 7 170.13964 0.00000
46 Torsion 4 5 6 8 -4.25871 -0.00000
47 Torsion 4 11 10 8 -5.85987 0.00000
48 Torsion 4 11 10 12 147.56290 0.00001
49 Torsion 5 4 11 10 -15.95401 0.00000
50 Torsion 5 6 8 9 171.22935 -0.00001
51 Torsion 5 6 8 10 -16.87786 0.00000
52 Torsion 6 5 4 11 20.46026 -0.00000
53 Torsion 6 8 10 11 21.34274 -0.00001
54 Torsion 6 8 10 12 -133.39450 -0.00001
55 Torsion 7 6 5 15 0.61302 -0.00002
56 Torsion 7 6 8 9 -3.54304 -0.00002
57 Torsion 7 6 8 10 168.34974 -0.00000
58 Torsion 8 6 5 15 -173.78533 -0.00002
59 Torsion 8 10 12 13 7.27973 -0.00001
60 Torsion 8 10 12 14 -172.68793 -0.00001
61 Torsion 9 8 10 11 -166.77383 0.00000
62 Torsion 9 8 10 12 38.48893 0.00000
63 Torsion 11 4 5 15 -169.56043 0.00001
64 Torsion 11 10 12 13 -144.40617 -0.00002
65 Torsion 11 10 12 14 35.62617 -0.00002
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 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 : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37847E-06
Largest S eigenvalue : 5.53922E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.38D-06 1.65D-06 5.54D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Time after variat. SCF: 5064.6
Time prior to 1st pass: 5064.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250246
Stack Space remaining (MW): 62.26 62256748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -714.5726822107 -1.46D+03 2.06D-05 1.87D-05 5097.2
d= 0,ls=0.0,diis 2 -714.5726848812 -2.67D-06 3.24D-06 5.45D-07 5129.8
d= 0,ls=0.0,diis 3 -714.5726848170 6.42D-08 1.98D-06 1.21D-06 5162.2
Total DFT energy = -714.572684816998
One electron energy = -2462.097212952325
Coulomb energy = 1086.686000701122
Exchange-Corr. energy = -89.071409118869
Nuclear repulsion energy = 749.909936553074
Numeric. integr. density = 92.000005208767
Total iterative time = 97.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.928392D+01
MO Center= -6.9D-01, 3.3D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552763 3 O s 60 0.464463 3 O s
72 -0.049941 3 O s 68 0.037854 3 O s
43 0.036892 2 N s 101 -0.034755 4 C s
159 0.031231 6 C s
Vector 2 Occ=2.000000D+00 E=-1.928226D+01
MO Center= -1.4D+00, 1.6D+00, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552756 1 O s 2 0.464502 1 O s
14 -0.041727 1 O s 10 0.036451 1 O s
43 0.032307 2 N s
Vector 3 Occ=2.000000D+00 E=-1.927789D+01
MO Center= 2.4D+00, -1.2D+00, 1.1D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552263 9 O s 215 0.464139 9 O s
223 0.037647 9 O s
Vector 4 Occ=2.000000D+00 E=-1.927786D+01
MO Center= 1.7D-01, -2.9D+00, 1.4D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552276 13 O s 331 0.464078 13 O s
343 -0.047540 13 O s 339 0.037239 13 O s
314 0.036078 12 N s
Vector 5 Occ=2.000000D+00 E=-1.927560D+01
MO Center= -1.3D+00, -2.8D+00, -2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552756 14 O s 360 0.464513 14 O s
372 -0.041690 14 O s 368 0.035700 14 O s
314 0.026653 12 N s
Vector 6 Occ=2.000000D+00 E=-1.467084D+01
MO Center= -9.1D-01, 2.1D+00, -1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559289 2 N s 31 0.459266 2 N s
39 0.043243 2 N s
Vector 7 Occ=2.000000D+00 E=-1.466716D+01
MO Center= -3.4D-01, -2.4D+00, 4.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.559293 12 N s 302 0.459266 12 N s
310 0.042803 12 N s
Vector 8 Occ=2.000000D+00 E=-1.039462D+01
MO Center= 1.4D+00, -5.1D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565139 8 C s 186 0.455170 8 C s
194 0.054962 8 C s 190 0.025057 8 C s
Vector 9 Occ=2.000000D+00 E=-1.035912D+01
MO Center= -5.2D-01, 1.2D+00, -2.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564819 4 C s 89 0.454450 4 C s
97 0.063089 4 C s 93 0.031123 4 C s
Vector 10 Occ=2.000000D+00 E=-1.035374D+01
MO Center= 1.8D-01, -1.0D+00, 8.8D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.564246 10 C s 244 0.454097 10 C s
252 0.053696 10 C s 272 0.031356 11 C s
248 0.030888 10 C s 273 0.025325 11 C s
Vector 11 Occ=2.000000D+00 E=-1.034330D+01
MO Center= -5.6D-01, -7.3D-02, -3.7D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.563825 11 C s 273 0.453869 11 C s
281 0.053856 11 C s 277 0.035563 11 C s
243 -0.031625 10 C s 159 -0.029319 6 C s
244 -0.025420 10 C s
Vector 12 Occ=2.000000D+00 E=-1.032209D+01
MO Center= 3.6D-01, 1.7D+00, 7.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564809 5 C s 118 0.454719 5 C s
126 0.046021 5 C s 122 0.031001 5 C s
198 0.026249 8 C s
Vector 13 Occ=2.000000D+00 E=-1.030774D+01
MO Center= 1.3D+00, 9.1D-01, 1.2D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564795 6 C s 147 0.454769 6 C s
155 0.049060 6 C s 159 -0.037302 6 C s
101 0.029196 4 C s 151 0.028360 6 C s
Vector 14 Occ=2.000000D+00 E=-1.316960D+00
MO Center= -9.8D-01, 2.3D+00, -1.6D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.400562 2 N s 6 0.262923 1 O s
64 0.263667 3 O s 10 0.145629 1 O s
68 0.145288 3 O s 31 -0.140819 2 N s
39 0.123660 2 N s 30 -0.093413 2 N s
2 -0.090212 1 O s 60 -0.090440 3 O s
Vector 15 Occ=2.000000D+00 E=-1.312465D+00
MO Center= -4.3D-01, -2.6D+00, 5.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.402166 12 N s 335 0.267887 13 O s
364 0.260160 14 O s 339 0.144117 13 O s
368 0.141816 14 O s 302 -0.140955 12 N s
310 0.122806 12 N s 301 -0.093510 12 N s
331 -0.091657 13 O s 360 -0.089117 14 O s
Vector 16 Occ=2.000000D+00 E=-1.156756D+00
MO Center= 2.0D+00, -1.0D+00, 9.7D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.472559 9 O s 223 0.298878 9 O s
190 0.222206 8 C s 215 -0.160814 9 O s
214 -0.104353 9 O s 186 -0.097481 8 C s
220 -0.089619 9 O px 194 0.088363 8 C s
191 0.077827 8 C px 364 -0.069010 14 O s
Vector 17 Occ=2.000000D+00 E=-1.139462D+00
MO Center= -1.0D+00, 2.3D+00, -1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.354042 1 O s 64 -0.354997 3 O s
68 -0.242227 3 O s 10 0.239711 1 O s
37 -0.172215 2 N py 2 -0.120108 1 O s
60 0.120543 3 O s 33 -0.118524 2 N py
38 -0.110865 2 N pz 66 0.086721 3 O py
Vector 18 Occ=2.000000D+00 E=-1.134355D+00
MO Center= -4.0D-01, -2.6D+00, 5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.351921 13 O s 364 -0.350688 14 O s
339 0.230263 13 O s 368 -0.227292 14 O s
309 0.163518 12 N pz 307 0.140401 12 N px
331 -0.119025 13 O s 360 0.118570 14 O s
305 0.112833 12 N pz 303 0.096910 12 N px
Vector 19 Occ=2.000000D+00 E=-9.835650D-01
MO Center= -3.7D-02, 4.7D-01, 4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.276304 4 C s 277 0.263718 11 C s
248 0.206990 10 C s 122 0.190713 5 C s
151 0.125592 6 C s 89 -0.099988 4 C s
273 -0.096679 11 C s 190 0.090240 8 C s
223 -0.085893 9 O s 219 -0.082438 9 O s
Vector 20 Occ=2.000000D+00 E=-9.001737D-01
MO Center= -1.5D-01, -2.8D-01, 2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.320065 10 C s 93 -0.208757 4 C s
122 -0.153502 5 C s 308 0.133835 12 N py
364 -0.117627 14 O s 244 -0.114900 10 C s
306 0.114131 12 N s 314 -0.114323 12 N s
335 -0.107060 13 O s 198 0.096645 8 C s
Vector 21 Occ=2.000000D+00 E=-8.630804D-01
MO Center= 4.0D-01, 1.1D+00, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.319312 6 C s 122 0.218833 5 C s
93 -0.166674 4 C s 277 -0.135769 11 C s
35 -0.126005 2 N s 190 0.120005 8 C s
147 -0.117213 6 C s 6 0.115267 1 O s
155 0.111064 6 C s 43 0.105493 2 N s
Vector 22 Occ=2.000000D+00 E=-7.883475D-01
MO Center= -3.0D-01, -3.3D-01, -2.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.256736 11 C s 306 -0.215485 12 N s
250 0.154222 10 C py 335 0.152081 13 O s
35 -0.150075 2 N s 308 -0.142963 12 N py
364 0.137350 14 O s 95 -0.134069 4 C py
339 0.132911 13 O s 314 0.129818 12 N s
Vector 23 Occ=2.000000D+00 E=-7.436811D-01
MO Center= 3.8D-01, 6.9D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.263602 8 C s 122 -0.228487 5 C s
35 0.193000 2 N s 219 -0.147196 9 O s
151 0.136482 6 C s 6 -0.133806 1 O s
223 -0.126308 9 O s 10 -0.114552 1 O s
126 -0.113537 5 C s 64 -0.112740 3 O s
Vector 24 Occ=2.000000D+00 E=-6.737767D-01
MO Center= 2.2D-01, 4.6D-02, 3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.195062 12 N s 248 -0.177667 10 C s
151 0.176616 6 C s 122 -0.171971 5 C s
364 -0.143892 14 O s 256 0.141730 10 C s
368 -0.136971 14 O s 95 -0.134884 4 C py
277 0.131593 11 C s 335 -0.123936 13 O s
Vector 25 Occ=2.000000D+00 E=-6.603120D-01
MO Center= 3.1D-01, 9.0D-02, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.238353 8 C s 277 -0.165685 11 C s
93 0.162299 4 C s 35 -0.154510 2 N s
249 0.146567 10 C px 279 0.135786 11 C py
223 -0.127572 9 O s 219 -0.124429 9 O s
151 -0.121241 6 C s 6 0.119156 1 O s
Vector 26 Occ=2.000000D+00 E=-6.254405D-01
MO Center= -7.1D-01, 1.2D+00, -9.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.217339 3 O s 64 0.201643 3 O s
6 0.191886 1 O s 10 0.188621 1 O s
35 -0.186385 2 N s 38 0.146945 2 N pz
66 0.136279 3 O py 8 -0.130683 1 O py
339 0.128224 13 O s 335 0.126791 13 O s
Vector 27 Occ=2.000000D+00 E=-6.122854D-01
MO Center= -5.2D-01, -1.3D+00, -2.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.202216 14 O s 364 0.196242 14 O s
339 0.148411 13 O s 306 -0.144947 12 N s
367 -0.143357 14 O pz 335 0.139652 13 O s
307 0.132792 12 N px 308 0.131054 12 N py
336 0.129232 13 O px 256 -0.124439 10 C s
Vector 28 Occ=2.000000D+00 E=-6.046752D-01
MO Center= -7.7D-01, 1.5D+00, -1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.273148 2 N px 32 0.172821 2 N px
40 0.167831 2 N px 65 0.149609 3 O px
7 0.147529 1 O px 198 0.133831 8 C s
38 -0.121969 2 N pz 287 0.115354 11 C py
69 0.107947 3 O px 11 0.105958 1 O px
Vector 29 Occ=2.000000D+00 E=-5.991099D-01
MO Center= -3.3D-01, -1.0D+00, 1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.405615 6 C s 101 -0.275552 4 C s
308 -0.190546 12 N py 256 -0.165892 10 C s
252 0.163380 10 C s 103 -0.145989 4 C py
307 0.136740 12 N px 309 -0.133414 12 N pz
36 -0.132015 2 N px 338 -0.125859 13 O pz
Vector 30 Occ=2.000000D+00 E=-5.838065D-01
MO Center= -2.1D-01, 1.7D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.221312 8 C s 309 -0.168254 12 N pz
68 -0.163644 3 O s 10 0.149592 1 O s
37 0.141581 2 N py 130 -0.140487 5 C s
64 -0.139337 3 O s 66 -0.135249 3 O py
6 0.129311 1 O s 339 0.129276 13 O s
Vector 31 Occ=2.000000D+00 E=-5.670538D-01
MO Center= -5.8D-01, -6.8D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.271579 6 C s 339 0.196086 13 O s
101 -0.187076 4 C s 368 -0.187248 14 O s
335 0.167276 13 O s 10 -0.165815 1 O s
364 -0.157387 14 O s 309 -0.150064 12 N pz
68 0.145204 3 O s 66 0.134672 3 O py
Vector 32 Occ=2.000000D+00 E=-5.534385D-01
MO Center= 3.9D-01, -8.1D-02, 4.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.139895 9 O py 124 0.130711 5 C py
307 0.122654 12 N px 159 -0.118005 6 C s
368 0.115127 14 O s 256 0.111526 10 C s
152 0.108839 6 C px 219 -0.108431 9 O s
123 -0.107179 5 C px 10 -0.106544 1 O s
Vector 33 Occ=2.000000D+00 E=-5.493657D-01
MO Center= 8.6D-01, 1.5D-01, 5.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.179879 9 O px 219 0.175276 9 O s
223 0.173294 9 O s 192 0.137380 8 C py
216 0.126092 9 O px 224 0.123062 9 O px
124 -0.118348 5 C py 101 -0.107943 4 C s
66 0.100760 3 O py 190 -0.100924 8 C s
Vector 34 Occ=2.000000D+00 E=-5.101327D-01
MO Center= 1.4D+00, -1.5D-01, 9.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.189991 8 C px 223 -0.169021 9 O s
221 0.166338 9 O py 222 -0.154050 9 O pz
124 -0.127917 5 C py 187 0.124933 8 C px
219 -0.120818 9 O s 154 -0.119426 6 C pz
217 0.115155 9 O py 226 -0.114494 9 O pz
Vector 35 Occ=2.000000D+00 E=-4.906408D-01
MO Center= 1.5D+00, -3.8D-01, 7.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.205215 8 C pz 220 -0.190628 9 O px
222 0.174990 9 O pz 226 0.148300 9 O pz
152 -0.139619 6 C px 224 -0.135835 9 O px
189 0.131792 8 C pz 216 -0.130041 9 O px
197 0.122905 8 C pz 218 0.114742 9 O pz
Vector 36 Occ=2.000000D+00 E=-4.773572D-01
MO Center= 9.2D-01, 1.1D+00, 9.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.166486 7 H s 192 -0.144120 8 C py
389 -0.133380 15 H s 175 0.126744 7 H s
124 -0.123975 5 C py 154 0.119041 6 C pz
256 -0.118444 10 C s 93 0.113797 4 C s
220 -0.109625 9 O px 125 -0.106869 5 C pz
Vector 37 Occ=2.000000D+00 E=-4.289917D-01
MO Center= 3.1D-01, 2.6D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.331467 8 C s 130 -0.216520 5 C s
222 0.185759 9 O pz 101 0.183400 4 C s
94 0.166230 4 C px 159 -0.161569 6 C s
226 0.156122 9 O pz 98 0.154183 4 C px
280 -0.139437 11 C pz 278 0.137093 11 C px
Vector 38 Occ=2.000000D+00 E=-3.771697D-01
MO Center= -4.7D-01, 1.3D+00, -6.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.233759 3 O pz 71 0.214948 3 O pz
63 0.159431 3 O pz 65 0.143329 3 O px
9 0.141511 1 O pz 69 0.130543 3 O px
280 0.120361 11 C pz 97 -0.119615 4 C s
336 0.113270 13 O px 13 0.109854 1 O pz
Vector 39 Occ=2.000000D+00 E=-3.736837D-01
MO Center= 1.0D-01, -1.6D+00, 3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.246128 14 O py 370 0.220989 14 O py
252 -0.216291 10 C s 256 -0.212402 10 C s
159 0.191957 6 C s 221 -0.174801 9 O py
362 0.168994 14 O py 225 -0.153595 9 O py
257 -0.151153 10 C px 281 0.147686 11 C s
Vector 40 Occ=2.000000D+00 E=-3.711365D-01
MO Center= -7.2D-01, 1.7D+00, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.250583 1 O px 11 0.219312 1 O px
65 -0.220287 3 O px 69 -0.196779 3 O px
67 0.181928 3 O pz 3 0.168791 1 O px
71 0.162433 3 O pz 61 -0.147459 3 O px
63 0.122792 3 O pz 283 0.100379 11 C py
Vector 41 Occ=2.000000D+00 E=-3.645085D-01
MO Center= -4.8D-01, -6.4D-01, -1.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.166063 14 O pz 336 0.160059 13 O px
281 0.159201 11 C s 371 0.147347 14 O pz
340 0.137478 13 O px 159 0.132725 6 C s
337 -0.129905 13 O py 365 -0.130042 14 O px
9 -0.125014 1 O pz 338 -0.117655 13 O pz
Vector 42 Occ=2.000000D+00 E=-3.617819D-01
MO Center= -7.2D-01, -5.1D-01, -5.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.309096 8 C s 8 0.207934 1 O py
130 -0.200991 5 C s 337 0.199962 13 O py
12 0.191130 1 O py 341 0.180582 13 O py
365 0.168766 14 O px 9 -0.157207 1 O pz
13 -0.142865 1 O pz 369 0.143180 14 O px
Vector 43 Occ=2.000000D+00 E=-3.529645D-01
MO Center= -4.6D-01, 2.4D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.235787 3 O pz 71 0.216340 3 O pz
8 0.208610 1 O py 336 -0.205394 13 O px
12 0.180786 1 O py 340 -0.178761 13 O px
63 0.160062 3 O pz 4 0.142452 1 O py
332 -0.139447 13 O px 337 -0.139937 13 O py
Vector 44 Occ=2.000000D+00 E=-3.491980D-01
MO Center= 3.6D-01, -1.4D-01, 2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.185014 9 O py 225 0.163527 9 O py
8 0.140663 1 O py 125 0.139159 5 C pz
154 0.130769 6 C pz 366 0.129989 14 O py
12 0.127816 1 O py 217 0.124720 9 O py
278 0.117094 11 C px 370 0.115336 14 O py
Vector 45 Occ=2.000000D+00 E=-3.405639D-01
MO Center= -4.2D-01, -1.5D+00, 9.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.240392 14 O py 370 0.226501 14 O py
367 -0.194232 14 O pz 371 -0.169916 14 O pz
256 -0.164661 10 C s 362 0.162050 14 O py
257 -0.159815 10 C px 341 -0.133654 13 O py
363 -0.132292 14 O pz 337 -0.128576 13 O py
Vector 46 Occ=2.000000D+00 E=-3.112321D-01
MO Center= 4.6D-01, -6.6D-02, 3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.188447 9 O pz 226 0.167681 9 O pz
94 -0.155091 4 C px 278 -0.149485 11 C px
249 0.134978 10 C px 218 0.127316 9 O pz
98 -0.124013 4 C px 282 -0.119518 11 C px
96 0.115860 4 C pz 100 0.111522 4 C pz
Vector 47 Occ=0.000000D+00 E=-1.928000D-01
MO Center= 8.0D-02, 2.9D-02, 1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.261086 6 C s 314 -0.234589 12 N s
278 -0.196547 11 C px 101 -0.191235 4 C s
281 0.190153 11 C s 282 -0.189228 11 C px
198 -0.162092 8 C s 280 -0.150238 11 C pz
43 -0.141751 2 N s 284 -0.137432 11 C pz
Vector 48 Occ=0.000000D+00 E=-1.175115D-01
MO Center= -6.2D-01, 6.1D-01, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.349288 6 C s 40 -0.266434 2 N px
36 -0.242836 2 N px 257 -0.241417 10 C px
256 -0.235735 10 C s 11 0.197407 1 O px
69 0.198018 3 O px 284 -0.190423 11 C pz
198 0.186119 8 C s 65 0.177402 3 O px
Vector 49 Occ=0.000000D+00 E=-1.126023D-01
MO Center= 1.9D-01, -6.0D-01, 4.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.492842 8 C s 256 -0.396637 10 C s
159 0.374475 6 C s 130 -0.300998 5 C s
257 -0.233109 10 C px 131 -0.206251 5 C px
259 -0.203988 10 C pz 197 -0.195508 8 C pz
252 -0.190302 10 C s 129 0.170909 5 C pz
Vector 50 Occ=0.000000D+00 E=-4.519468D-02
MO Center= 6.8D-02, -5.1D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.279138 10 C pz 131 0.276467 5 C px
259 -0.272118 10 C pz 43 0.236699 2 N s
133 -0.236514 5 C pz 159 0.228886 6 C s
162 0.223273 6 C pz 127 0.221570 5 C px
311 -0.216777 12 N px 104 0.214128 4 C pz
Vector 51 Occ=0.000000D+00 E=-3.564506D-02
MO Center= 3.9D-01, 6.2D-01, 2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.382339 8 C s 101 1.054132 4 C s
159 -0.969686 6 C s 130 -0.889070 5 C s
102 0.720559 4 C px 259 -0.683449 10 C pz
256 -0.647597 10 C s 314 0.618326 12 N s
257 -0.469540 10 C px 178 0.454762 7 H s
Vector 52 Occ=0.000000D+00 E=-1.050161D-02
MO Center= 1.0D+00, 2.3D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.368351 15 H s 178 1.964484 7 H s
132 -1.758805 5 C py 43 -1.379921 2 N s
160 -1.043731 6 C px 104 -0.973964 4 C pz
103 0.940014 4 C py 162 -0.929728 6 C pz
102 -0.782289 4 C px 130 -0.691260 5 C s
Vector 53 Occ=0.000000D+00 E= 1.507802D-02
MO Center= 6.1D-01, 7.6D-01, 5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.510278 2 N s 101 -2.428649 4 C s
103 -2.415806 4 C py 314 2.193262 12 N s
178 2.110242 7 H s 130 -1.916676 5 C s
104 1.342075 4 C pz 285 -1.263149 11 C s
257 1.118842 10 C px 72 -1.109421 3 O s
Vector 54 Occ=0.000000D+00 E= 1.682579D-02
MO Center= 8.7D-01, 8.6D-01, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.319389 6 C s 101 -3.801299 4 C s
391 -2.957967 15 H s 178 2.838234 7 H s
103 -2.794390 4 C py 132 2.780508 5 C py
314 -2.112792 12 N s 160 -2.029309 6 C px
162 -1.902046 6 C pz 43 1.872505 2 N s
Vector 55 Occ=0.000000D+00 E= 2.616693D-02
MO Center= 6.4D-01, 1.1D+00, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -3.568321 15 H s 178 3.453402 7 H s
159 3.113930 6 C s 132 2.686795 5 C py
256 -2.538296 10 C s 257 -2.374909 10 C px
198 2.344442 8 C s 160 -2.229479 6 C px
43 -1.529784 2 N s 161 -1.501591 6 C py
Vector 56 Occ=0.000000D+00 E= 3.848499D-02
MO Center= 3.4D-01, 8.4D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.561945 5 C pz 161 -1.412609 6 C py
101 1.291356 4 C s 199 -1.295209 8 C px
256 -1.235460 10 C s 257 -1.156093 10 C px
198 1.093474 8 C s 14 0.950892 1 O s
72 0.845349 3 O s 372 -0.780439 14 O s
Vector 57 Occ=0.000000D+00 E= 5.408039D-02
MO Center= 3.7D-02, -2.1D-01, 3.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.096332 8 C s 130 -9.023607 5 C s
258 -4.760500 10 C py 256 -3.502177 10 C s
103 -3.405615 4 C py 104 3.328890 4 C pz
287 3.307965 11 C py 43 3.191396 2 N s
161 2.982749 6 C py 102 2.741332 4 C px
Vector 58 Occ=0.000000D+00 E= 5.523961D-02
MO Center= -6.1D-01, 2.2D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.170694 6 C s 178 -2.397082 7 H s
43 -2.207043 2 N s 14 2.000286 1 O s
101 -1.967040 4 C s 391 1.936949 15 H s
161 1.641165 6 C py 199 1.581225 8 C px
314 -1.588401 12 N s 131 -1.548950 5 C px
Vector 59 Occ=0.000000D+00 E= 6.500833D-02
MO Center= 1.5D+00, 3.3D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.576354 4 C s 159 -10.165529 6 C s
198 7.684444 8 C s 133 4.054378 5 C pz
104 3.872011 4 C pz 131 3.849765 5 C px
199 -3.630908 8 C px 102 3.523553 4 C px
314 -3.173262 12 N s 130 -3.124041 5 C s
Vector 60 Occ=0.000000D+00 E= 7.123071D-02
MO Center= 3.7D-01, 4.3D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.371033 8 C s 256 -7.314853 10 C s
130 -6.854907 5 C s 259 -5.004949 10 C pz
257 -4.447350 10 C px 287 3.773202 11 C py
101 3.480886 4 C s 199 -2.801846 8 C px
285 -2.565385 11 C s 102 2.502012 4 C px
Vector 61 Occ=0.000000D+00 E= 7.935261D-02
MO Center= 4.5D-01, 6.4D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.456937 6 C s 43 3.251970 2 N s
256 2.791619 10 C s 161 2.366355 6 C py
201 2.332324 8 C pz 200 2.101807 8 C py
257 2.071867 10 C px 102 2.057855 4 C px
72 -1.835695 3 O s 14 -1.788862 1 O s
Vector 62 Occ=0.000000D+00 E= 9.867838D-02
MO Center= 1.8D-01, 1.1D+00, 5.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.307421 6 C s 132 6.383911 5 C py
391 -5.955463 15 H s 257 -4.653067 10 C px
314 -4.361354 12 N s 287 3.745651 11 C py
201 -3.208507 8 C pz 160 2.991790 6 C px
199 -2.990675 8 C px 286 2.946942 11 C px
Vector 63 Occ=0.000000D+00 E= 1.003104D-01
MO Center= 9.5D-01, 1.0D+00, 6.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.294249 6 C s 256 -8.071905 10 C s
200 -6.355834 8 C py 257 -5.979879 10 C px
178 5.218057 7 H s 104 -4.121340 4 C pz
259 -4.110839 10 C pz 43 -3.935180 2 N s
162 -3.823257 6 C pz 287 3.637193 11 C py
Vector 64 Occ=0.000000D+00 E= 1.030320D-01
MO Center= 1.0D+00, 6.8D-01, 7.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.648611 4 C s 178 -3.354008 7 H s
198 3.283964 8 C s 133 2.996106 5 C pz
131 2.768685 5 C px 200 -2.686214 8 C py
391 -2.423704 15 H s 287 2.055436 11 C py
227 -1.933921 9 O s 259 1.701923 10 C pz
Vector 65 Occ=0.000000D+00 E= 1.124883D-01
MO Center= -9.8D-02, -4.3D-01, 8.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.650582 6 C s 101 -8.348804 4 C s
198 -7.032884 8 C s 103 -5.072423 4 C py
43 4.601492 2 N s 102 -3.871087 4 C px
130 3.852994 5 C s 200 -3.602889 8 C py
372 3.250084 14 O s 133 -3.143249 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.192965D-01
MO Center= 6.0D-01, 5.6D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.500006 8 C s 256 -11.447816 10 C s
259 -8.509277 10 C pz 314 7.570039 12 N s
257 -6.989833 10 C px 133 5.559361 5 C pz
162 -5.277795 6 C pz 287 5.178059 11 C py
199 -5.145707 8 C px 200 -5.134126 8 C py
Vector 67 Occ=0.000000D+00 E= 1.221015D-01
MO Center= 3.5D-01, 4.0D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.105486 10 C px 256 3.924249 10 C s
178 -3.795488 7 H s 132 -3.527242 5 C py
259 3.504076 10 C pz 200 2.991764 8 C py
314 -2.983208 12 N s 161 2.958593 6 C py
288 -2.812027 11 C pz 343 2.644610 13 O s
Vector 68 Occ=0.000000D+00 E= 1.248310D-01
MO Center= 3.2D-02, 4.0D-01, 1.6D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.304358 4 C s 198 8.963506 8 C s
256 -7.924601 10 C s 259 -7.135982 10 C pz
103 5.161624 4 C py 102 5.117377 4 C px
131 4.966436 5 C px 200 -4.502054 8 C py
130 -4.158208 5 C s 257 -4.050124 10 C px
Vector 69 Occ=0.000000D+00 E= 1.300231D-01
MO Center= 3.8D-01, 4.2D-01, 6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -18.022473 8 C s 159 17.282068 6 C s
101 -14.837283 4 C s 130 12.784020 5 C s
103 -8.770663 4 C py 43 8.610462 2 N s
314 -7.029191 12 N s 258 -5.165884 10 C py
133 -4.586425 5 C pz 131 -4.368685 5 C px
Vector 70 Occ=0.000000D+00 E= 1.332685D-01
MO Center= 8.4D-01, 1.7D+00, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.886266 6 C s 132 11.857265 5 C py
101 -10.279060 4 C s 391 -9.199825 15 H s
160 -8.784953 6 C px 178 8.110441 7 H s
102 -5.762165 4 C px 256 -5.522874 10 C s
198 5.347449 8 C s 257 -5.201099 10 C px
Vector 71 Occ=0.000000D+00 E= 1.347956D-01
MO Center= 2.3D-01, 3.9D-02, 3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 6.096933 6 C py 130 -4.708174 5 C s
198 4.693731 8 C s 43 4.356054 2 N s
160 -3.495834 6 C px 201 3.501458 8 C pz
199 3.474054 8 C px 286 3.279227 11 C px
101 -3.067460 4 C s 72 -2.985963 3 O s
Vector 72 Occ=0.000000D+00 E= 1.456215D-01
MO Center= 1.5D-01, 2.3D-01, 7.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.526789 6 C s 256 -15.329042 10 C s
101 -14.452792 4 C s 198 8.116045 8 C s
314 6.957212 12 N s 257 -6.792478 10 C px
200 -6.583499 8 C py 130 -5.996121 5 C s
131 -5.418079 5 C px 285 -4.926688 11 C s
Vector 73 Occ=0.000000D+00 E= 1.545517D-01
MO Center= 2.2D-01, 6.5D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.203216 6 C s 256 -16.879482 10 C s
198 15.369130 8 C s 200 -10.892164 8 C py
257 -9.195676 10 C px 199 -8.791346 8 C px
130 -7.281205 5 C s 201 -6.706288 8 C pz
131 -5.652190 5 C px 101 -5.104734 4 C s
Vector 74 Occ=0.000000D+00 E= 1.603894D-01
MO Center= 2.6D-01, 4.3D-01, -4.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.332093 6 C s 200 -9.974782 8 C py
256 -9.245192 10 C s 257 -8.872481 10 C px
201 -7.592390 8 C pz 72 6.003180 3 O s
45 -5.315122 2 N py 161 -5.244906 6 C py
104 5.021418 4 C pz 130 4.127956 5 C s
Vector 75 Occ=0.000000D+00 E= 1.645891D-01
MO Center= 1.8D-02, -3.7D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.532923 10 C s 159 -9.949281 6 C s
198 -9.063133 8 C s 199 8.631083 8 C px
200 8.337520 8 C py 43 -7.146409 2 N s
314 -6.908223 12 N s 285 6.187838 11 C s
372 5.619449 14 O s 161 5.377555 6 C py
Vector 76 Occ=0.000000D+00 E= 1.696567D-01
MO Center= -2.0D-01, 5.5D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.353066 4 C s 43 19.101267 2 N s
257 17.378454 10 C px 103 -17.071287 4 C py
198 -15.510387 8 C s 256 13.561535 10 C s
259 11.255301 10 C pz 133 -10.906602 5 C pz
131 -10.295236 5 C px 200 9.449456 8 C py
Vector 77 Occ=0.000000D+00 E= 1.759771D-01
MO Center= -1.5D-01, -1.3D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.167705 6 C s 101 -17.895664 4 C s
104 -12.633190 4 C pz 314 -12.570991 12 N s
131 -12.382681 5 C px 43 -9.680854 2 N s
133 -8.967423 5 C pz 160 -7.902758 6 C px
161 7.214961 6 C py 258 -6.183916 10 C py
Vector 78 Occ=0.000000D+00 E= 1.833053D-01
MO Center= -3.6D-01, -7.3D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 49.302926 8 C s 130 -33.917256 5 C s
256 -18.060266 10 C s 257 -12.835880 10 C px
104 12.527180 4 C pz 43 11.963780 2 N s
259 -11.318954 10 C pz 101 9.616777 4 C s
287 8.521891 11 C py 285 -8.463417 11 C s
Vector 79 Occ=0.000000D+00 E= 1.867839D-01
MO Center= 1.5D-01, -5.4D-02, -2.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.126431 8 C s 130 -23.809452 5 C s
314 -15.728944 12 N s 101 13.849656 4 C s
258 -13.418362 10 C py 159 -12.513575 6 C s
287 9.819281 11 C py 257 -8.070815 10 C px
104 6.771863 4 C pz 343 6.433224 13 O s
Vector 80 Occ=0.000000D+00 E= 1.925950D-01
MO Center= 3.5D-01, 2.8D-01, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 63.878657 6 C s 101 -48.846250 4 C s
131 -24.604116 5 C px 103 -20.327605 4 C py
104 -19.776791 4 C pz 133 -16.389508 5 C pz
161 15.430414 6 C py 160 -14.868393 6 C px
256 -14.196199 10 C s 130 -14.033157 5 C s
Vector 81 Occ=0.000000D+00 E= 1.991414D-01
MO Center= 3.0D-02, 3.8D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.923436 8 C s 130 -20.445495 5 C s
161 18.534441 6 C py 101 -15.419545 4 C s
159 14.675029 6 C s 133 -13.802210 5 C pz
131 -13.665699 5 C px 160 -10.424913 6 C px
200 9.184446 8 C py 103 -7.474090 4 C py
Vector 82 Occ=0.000000D+00 E= 2.005799D-01
MO Center= 1.2D-01, 5.7D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 38.140469 6 C s 198 29.260446 8 C s
130 -18.325867 5 C s 101 -16.746842 4 C s
256 -16.360512 10 C s 257 -13.976065 10 C px
131 -12.855898 5 C px 161 9.425749 6 C py
133 -9.166867 5 C pz 259 -8.877239 10 C pz
Vector 83 Occ=0.000000D+00 E= 2.058149D-01
MO Center= 9.4D-01, 2.3D-02, 4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 39.909558 6 C py 198 30.865348 8 C s
130 -30.656618 5 C s 200 28.160558 8 C py
256 27.360120 10 C s 257 22.272212 10 C px
131 -19.398888 5 C px 159 -17.867888 6 C s
133 -17.498511 5 C pz 160 -17.476706 6 C px
Vector 84 Occ=0.000000D+00 E= 2.099014D-01
MO Center= -7.5D-01, 3.5D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.900244 8 C s 130 -18.035416 5 C s
161 14.729350 6 C py 131 -10.849267 5 C px
43 10.713629 2 N s 200 7.840630 8 C py
101 -7.225594 4 C s 201 6.597541 8 C pz
259 -6.225153 10 C pz 160 -5.573538 6 C px
Vector 85 Occ=0.000000D+00 E= 2.208788D-01
MO Center= 5.3D-02, -9.3D-01, 9.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 21.452279 10 C s 257 16.361600 10 C px
259 13.589104 10 C pz 314 -11.842482 12 N s
161 11.629281 6 C py 200 10.882708 8 C py
103 -8.516444 4 C py 343 8.100244 13 O s
315 -7.639309 12 N px 159 -7.072718 6 C s
Vector 86 Occ=0.000000D+00 E= 2.336367D-01
MO Center= -2.3D-01, -1.2D-02, 5.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 36.849503 6 C s 101 -21.421337 4 C s
256 -14.047913 10 C s 198 -13.042376 8 C s
130 11.001976 5 C s 257 -9.956888 10 C px
200 -9.810274 8 C py 161 -9.536439 6 C py
102 -8.891709 4 C px 104 -8.083048 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.445955D-01
MO Center= -6.6D-01, 4.4D-01, -1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 18.508467 10 C s 161 16.814495 6 C py
131 -13.229861 5 C px 133 -13.231347 5 C pz
257 12.677198 10 C px 287 -12.562998 11 C py
200 12.106503 8 C py 101 -11.805704 4 C s
314 -10.559675 12 N s 199 7.752936 8 C px
Vector 88 Occ=0.000000D+00 E= 2.461007D-01
MO Center= 1.0D-02, 1.0D+00, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -34.628248 6 C s 101 33.480022 4 C s
43 -16.512897 2 N s 131 14.152374 5 C px
133 13.484445 5 C pz 103 11.549865 4 C py
161 -10.137185 6 C py 102 8.011253 4 C px
160 8.029232 6 C px 287 7.351529 11 C py
Vector 89 Occ=0.000000D+00 E= 2.516192D-01
MO Center= -2.2D-01, -1.2D-01, -8.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 40.238104 6 C s 256 -27.160012 10 C s
101 -17.918394 4 C s 198 17.659199 8 C s
257 -16.193766 10 C px 200 -11.757958 8 C py
287 9.731477 11 C py 130 -9.560958 5 C s
132 9.545833 5 C py 259 -8.505871 10 C pz
Vector 90 Occ=0.000000D+00 E= 2.588022D-01
MO Center= -2.4D-01, 1.2D+00, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.336029 12 N s 132 -10.087557 5 C py
256 -9.959668 10 C s 159 9.475043 6 C s
101 -8.409716 4 C s 391 7.981657 15 H s
43 6.882738 2 N s 198 -6.288398 8 C s
285 -6.032454 11 C s 259 -5.817646 10 C pz
Vector 91 Occ=0.000000D+00 E= 2.672754D-01
MO Center= 1.6D+00, -8.1D-01, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.439869 8 C s 159 16.208902 6 C s
130 -14.997031 5 C s 101 -11.954191 4 C s
161 10.329281 6 C py 131 -10.180849 5 C px
133 -6.836321 5 C pz 259 -6.559876 10 C pz
317 6.394599 12 N pz 256 -6.278477 10 C s
Vector 92 Occ=0.000000D+00 E= 2.761702D-01
MO Center= -3.4D-01, 4.3D-01, -4.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -18.270018 10 C px 256 -17.690102 10 C s
101 17.215391 4 C s 161 -16.065159 6 C py
200 -15.333251 8 C py 133 14.840205 5 C pz
103 12.952157 4 C py 131 12.534717 5 C px
259 -11.319143 10 C pz 199 -9.165669 8 C px
Vector 93 Occ=0.000000D+00 E= 2.833670D-01
MO Center= 4.9D-02, 5.6D-01, -1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.623766 10 C s 161 14.661742 6 C py
259 14.027401 10 C pz 314 -13.828652 12 N s
131 -11.997575 5 C px 103 -11.391776 4 C py
133 -9.813686 5 C pz 200 8.951499 8 C py
258 -8.377901 10 C py 285 7.572621 11 C s
Vector 94 Occ=0.000000D+00 E= 2.899495D-01
MO Center= 6.4D-01, -4.7D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 13.847202 8 C py 160 -11.961676 6 C px
103 -9.128082 4 C py 130 -7.844452 5 C s
258 -7.308142 10 C py 101 -7.091200 4 C s
257 6.635181 10 C px 256 6.549646 10 C s
43 6.394839 2 N s 132 6.062305 5 C py
Vector 95 Occ=0.000000D+00 E= 2.935392D-01
MO Center= -1.1D-01, 3.0D-01, 6.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 24.304989 6 C py 130 -16.327976 5 C s
133 -15.113761 5 C pz 256 14.543791 10 C s
200 14.372324 8 C py 198 13.336434 8 C s
131 -13.001977 5 C px 160 -11.435883 6 C px
257 10.617082 10 C px 101 -10.030061 4 C s
Vector 96 Occ=0.000000D+00 E= 2.967170D-01
MO Center= 3.8D-01, -2.3D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.065702 4 C pz 159 -8.724094 6 C s
101 5.912048 4 C s 43 5.133342 2 N s
160 4.961996 6 C px 162 4.956955 6 C pz
257 4.980580 10 C px 46 -4.657515 2 N pz
314 4.239535 12 N s 131 4.074604 5 C px
Vector 97 Occ=0.000000D+00 E= 3.007280D-01
MO Center= -5.4D-02, 6.5D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.010758 12 N s 159 6.932131 6 C s
198 -6.748726 8 C s 287 6.246746 11 C py
256 -6.120552 10 C s 130 5.813682 5 C s
200 -4.955454 8 C py 101 -4.591766 4 C s
43 -4.473267 2 N s 103 -4.026325 4 C py
Vector 98 Occ=0.000000D+00 E= 3.057087D-01
MO Center= -7.1D-01, 5.1D-01, -6.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 27.603754 8 C s 101 23.215591 4 C s
159 -20.412899 6 C s 103 14.819152 4 C py
130 -14.136836 5 C s 102 11.364649 4 C px
45 -10.063182 2 N py 257 -8.818311 10 C px
72 8.151194 3 O s 44 -7.980843 2 N px
Vector 99 Occ=0.000000D+00 E= 3.112317D-01
MO Center= -1.6D-01, -3.4D-01, 3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.360644 8 C s 130 -19.139789 5 C s
161 13.674958 6 C py 314 10.030781 12 N s
102 9.833131 4 C px 43 -8.675270 2 N s
159 -8.644266 6 C s 200 8.602872 8 C py
131 -7.122746 5 C px 101 6.993198 4 C s
Vector 100 Occ=0.000000D+00 E= 3.184581D-01
MO Center= 1.0D-01, 4.9D-02, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.224319 4 C s 159 -39.320798 6 C s
131 21.176036 5 C px 104 16.831279 4 C pz
161 -16.827562 6 C py 133 15.894896 5 C pz
103 11.646991 4 C py 160 10.432941 6 C px
287 8.513537 11 C py 257 -8.244285 10 C px
Vector 101 Occ=0.000000D+00 E= 3.275881D-01
MO Center= 5.8D-01, -6.8D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.375872 8 C s 159 27.306636 6 C s
130 -22.587931 5 C s 101 -16.183171 4 C s
256 -14.829037 10 C s 160 -12.924296 6 C px
161 11.516378 6 C py 131 -11.191634 5 C px
132 10.550263 5 C py 257 -9.221736 10 C px
Vector 102 Occ=0.000000D+00 E= 3.361793D-01
MO Center= 5.1D-01, -9.7D-02, -4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.214858 6 C s 198 12.445076 8 C s
101 -12.377799 4 C s 130 -10.607235 5 C s
131 -10.566620 5 C px 161 8.106418 6 C py
103 -7.735135 4 C py 133 -6.617915 5 C pz
104 -6.486746 4 C pz 259 -6.180658 10 C pz
Vector 103 Occ=0.000000D+00 E= 3.389520D-01
MO Center= 2.2D-02, 7.9D-01, 5.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.990262 6 C s 287 -8.272244 11 C py
45 -8.198639 2 N py 101 -8.166117 4 C s
288 6.874185 11 C pz 103 6.180321 4 C py
132 6.047189 5 C py 161 -5.864845 6 C py
259 -5.738052 10 C pz 130 5.667210 5 C s
Vector 104 Occ=0.000000D+00 E= 3.396592D-01
MO Center= 1.1D+00, -8.9D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.048692 6 C s 259 -8.203218 10 C pz
104 -7.996649 4 C pz 101 -7.843977 4 C s
288 7.844382 11 C pz 201 7.447026 8 C pz
317 6.199591 12 N pz 199 5.738510 8 C px
161 5.112982 6 C py 198 -5.090396 8 C s
Vector 105 Occ=0.000000D+00 E= 3.497145D-01
MO Center= -1.6D-01, -5.1D-01, 7.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 44.611543 6 C s 101 -25.517273 4 C s
256 -15.561936 10 C s 257 -15.446987 10 C px
103 -10.497611 4 C py 131 -10.447923 5 C px
132 10.236465 5 C py 102 -9.463203 4 C px
104 -9.263605 4 C pz 315 8.759649 12 N px
Vector 106 Occ=0.000000D+00 E= 3.562428D-01
MO Center= 1.4D-02, -1.7D+00, 5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.617186 6 C s 101 -17.771300 4 C s
257 -15.989473 10 C px 256 -14.393827 10 C s
198 13.986721 8 C s 104 -11.340937 4 C pz
130 -10.972890 5 C s 131 -8.221903 5 C px
259 -8.004209 10 C pz 288 7.950860 11 C pz
Vector 107 Occ=0.000000D+00 E= 3.624591D-01
MO Center= -3.9D-02, -6.6D-01, -6.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 32.146634 10 C s 257 25.360454 10 C px
200 21.277541 8 C py 259 20.011844 10 C pz
198 -19.235626 8 C s 103 -17.751951 4 C py
101 -14.253261 4 C s 161 14.026778 6 C py
199 13.369168 8 C px 201 10.985239 8 C pz
Vector 108 Occ=0.000000D+00 E= 3.768997D-01
MO Center= 1.8D-01, 7.2D-01, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -13.974769 10 C s 43 13.873901 2 N s
101 11.814919 4 C s 257 -11.574867 10 C px
161 -11.373423 6 C py 200 -10.348215 8 C py
201 -7.859831 8 C pz 104 7.787995 4 C pz
133 7.754493 5 C pz 131 7.692971 5 C px
Vector 109 Occ=0.000000D+00 E= 3.807620D-01
MO Center= 2.0D-01, -9.5D-01, 3.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.705986 8 C s 101 21.100834 4 C s
256 -15.246814 10 C s 159 -13.191885 6 C s
130 -11.988260 5 C s 257 -11.819035 10 C px
104 11.729680 4 C pz 133 10.790320 5 C pz
131 9.639807 5 C px 102 9.023684 4 C px
Vector 110 Occ=0.000000D+00 E= 3.853888D-01
MO Center= -3.3D-02, -8.7D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -25.534282 12 N s 198 24.400597 8 C s
130 -17.527029 5 C s 43 17.423303 2 N s
200 15.752545 8 C py 372 11.139115 14 O s
258 -10.483678 10 C py 161 10.286419 6 C py
159 -9.938188 6 C s 132 9.446022 5 C py
Vector 111 Occ=0.000000D+00 E= 3.871167D-01
MO Center= -2.3D-01, -4.1D-01, -4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.060567 4 C s 161 -13.297545 6 C py
131 11.608215 5 C px 133 10.576004 5 C pz
256 -10.476710 10 C s 200 -8.890147 8 C py
159 -8.633145 6 C s 199 -7.656165 8 C px
103 7.605732 4 C py 257 -7.446519 10 C px
Vector 112 Occ=0.000000D+00 E= 3.950943D-01
MO Center= 2.9D-01, -4.7D-02, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 23.003203 12 N s 198 20.402294 8 C s
130 -14.742452 5 C s 256 -11.592119 10 C s
259 -11.493488 10 C pz 343 -11.398859 13 O s
258 6.054785 10 C py 199 -5.576096 8 C px
317 5.231215 12 N pz 287 5.032687 11 C py
Vector 113 Occ=0.000000D+00 E= 4.021336D-01
MO Center= -3.4D-01, 8.3D-01, -3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.705720 2 N s 101 -14.436554 4 C s
14 -11.374311 1 O s 133 -9.032066 5 C pz
161 8.802457 6 C py 159 7.730456 6 C s
314 7.500440 12 N s 131 -7.424341 5 C px
287 -7.278453 11 C py 258 6.310629 10 C py
Vector 114 Occ=0.000000D+00 E= 4.163405D-01
MO Center= 1.4D-01, 6.5D-01, -1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 45.584417 6 C s 43 29.073287 2 N s
101 -28.258913 4 C s 256 -27.218191 10 C s
314 26.245995 12 N s 200 -14.652048 8 C py
72 -11.708123 3 O s 259 -11.338993 10 C pz
103 -10.044785 4 C py 257 -9.425218 10 C px
Vector 115 Occ=0.000000D+00 E= 4.274786D-01
MO Center= 3.3D-01, 5.6D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.874116 6 C s 256 -10.673744 10 C s
101 -9.055518 4 C s 194 -8.008525 8 C s
257 -7.745698 10 C px 372 7.709820 14 O s
200 -6.288249 8 C py 72 -4.958253 3 O s
315 4.712869 12 N px 343 -4.438902 13 O s
Vector 116 Occ=0.000000D+00 E= 4.326746D-01
MO Center= 1.6D-01, -4.5D-01, 6.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.783351 6 C s 101 -18.427172 4 C s
131 -11.556107 5 C px 281 -9.664351 11 C s
103 -8.592803 4 C py 133 -8.532243 5 C pz
256 -8.181015 10 C s 198 7.585460 8 C s
372 -7.474391 14 O s 161 6.762786 6 C py
Vector 117 Occ=0.000000D+00 E= 4.423696D-01
MO Center= 1.3D-01, 5.4D-01, 5.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.845864 6 C s 198 7.739414 8 C s
281 7.693831 11 C s 126 7.095624 5 C s
155 -5.858203 6 C s 101 -5.246226 4 C s
343 4.489590 13 O s 288 4.292374 11 C pz
104 -4.171953 4 C pz 259 -4.054215 10 C pz
Vector 118 Occ=0.000000D+00 E= 4.712601D-01
MO Center= 4.0D-01, 6.6D-01, 4.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.658116 2 N s 252 13.660500 10 C s
256 11.370527 10 C s 198 -10.925543 8 C s
97 -9.208510 4 C s 257 9.023033 10 C px
14 -8.109862 1 O s 200 8.024976 8 C py
199 7.166932 8 C px 126 -6.557017 5 C s
Vector 119 Occ=0.000000D+00 E= 4.840511D-01
MO Center= -4.5D-02, 1.1D+00, -2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.794983 3 O s 14 -13.712997 1 O s
45 -12.056979 2 N py 198 10.826099 8 C s
101 9.952685 4 C s 103 9.302880 4 C py
314 -9.048179 12 N s 257 -8.600664 10 C px
46 -7.757865 2 N pz 252 -7.331247 10 C s
Vector 120 Occ=0.000000D+00 E= 4.891695D-01
MO Center= -1.6D-01, -2.7D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 18.247232 13 O s 159 -14.413469 6 C s
72 12.301014 3 O s 314 -12.172864 12 N s
317 -10.580672 12 N pz 372 -10.597221 14 O s
315 -10.252393 12 N px 43 -9.613287 2 N s
101 8.319865 4 C s 256 8.144138 10 C s
Vector 121 Occ=0.000000D+00 E= 5.010863D-01
MO Center= -1.9D-02, 6.9D-01, 4.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.245538 3 O s 45 -13.728457 2 N py
343 -13.547210 13 O s 103 13.156767 4 C py
14 -12.006031 1 O s 101 9.882478 4 C s
259 -9.567028 10 C pz 256 -9.449804 10 C s
372 9.462968 14 O s 317 8.850950 12 N pz
Vector 122 Occ=0.000000D+00 E= 5.042530D-01
MO Center= 2.0D-01, -8.1D-02, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.760412 6 C s 161 -8.262426 6 C py
198 -8.166709 8 C s 314 7.990618 12 N s
256 -7.911982 10 C s 372 -7.865558 14 O s
101 -6.367837 4 C s 43 5.819623 2 N s
200 -5.448302 8 C py 72 -5.322587 3 O s
Vector 123 Occ=0.000000D+00 E= 5.143767D-01
MO Center= -4.5D-01, -3.3D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.706121 6 C s 198 16.579644 8 C s
372 15.923361 14 O s 130 -14.017871 5 C s
101 -12.970475 4 C s 256 -11.462256 10 C s
131 -9.830957 5 C px 257 -9.326870 10 C px
317 9.233838 12 N pz 314 -9.120692 12 N s
Vector 124 Occ=0.000000D+00 E= 5.172550D-01
MO Center= 2.4D-01, 8.6D-01, 3.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.940802 6 C s 103 11.203278 4 C py
72 10.939894 3 O s 45 -10.001731 2 N py
101 9.840915 4 C s 343 -9.057690 13 O s
314 8.219858 12 N s 14 -7.715132 1 O s
198 7.749361 8 C s 259 -7.741036 10 C pz
Vector 125 Occ=0.000000D+00 E= 5.378336D-01
MO Center= 5.2D-03, 2.4D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.621800 10 C s 257 18.282519 10 C px
198 -16.755712 8 C s 159 -13.987685 6 C s
259 12.755229 10 C pz 343 10.662231 13 O s
126 -10.096496 5 C s 200 9.959425 8 C py
161 9.575349 6 C py 281 8.273568 11 C s
Vector 126 Occ=0.000000D+00 E= 5.406390D-01
MO Center= -2.9D-01, 9.3D-02, -1.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.439190 8 C s 159 -14.662505 6 C s
130 -12.917053 5 C s 14 -11.675861 1 O s
101 11.176765 4 C s 45 -10.347896 2 N py
281 9.580579 11 C s 155 9.486216 6 C s
43 9.018059 2 N s 72 7.667385 3 O s
Vector 127 Occ=0.000000D+00 E= 5.448486D-01
MO Center= 1.9D-01, 3.0D-01, 1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.793207 2 N s 72 -8.967379 3 O s
198 -8.631354 8 C s 103 -7.043506 4 C py
101 -6.386031 4 C s 372 -6.416230 14 O s
314 6.101518 12 N s 159 5.660964 6 C s
252 -5.646572 10 C s 130 5.462571 5 C s
Vector 128 Occ=0.000000D+00 E= 5.563314D-01
MO Center= 3.4D-01, 4.8D-01, 2.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.017013 6 C s 97 11.631314 4 C s
43 -9.974859 2 N s 256 -8.950846 10 C s
161 -8.636696 6 C py 126 -8.446181 5 C s
257 -8.299426 10 C px 372 8.315147 14 O s
252 7.900900 10 C s 200 -6.588548 8 C py
Vector 129 Occ=0.000000D+00 E= 5.590437D-01
MO Center= -3.4D-01, -5.0D-02, -4.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 26.396950 8 C s 130 -21.479553 5 C s
43 14.042697 2 N s 161 13.217826 6 C py
343 -10.521347 13 O s 372 9.593649 14 O s
14 -9.246309 1 O s 317 9.251263 12 N pz
200 9.105274 8 C py 131 -7.463929 5 C px
Vector 130 Occ=0.000000D+00 E= 5.714165D-01
MO Center= 5.5D-01, 8.9D-01, 7.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.492647 10 C s 161 9.393489 6 C py
257 7.704662 10 C px 200 7.537036 8 C py
259 6.729936 10 C pz 199 6.496180 8 C px
133 -6.413322 5 C pz 287 -6.143190 11 C py
159 -5.617951 6 C s 160 -5.209873 6 C px
Vector 131 Occ=0.000000D+00 E= 5.876076D-01
MO Center= -1.9D-01, 8.0D-01, 2.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.257349 6 C s 43 11.913973 2 N s
256 -8.270705 10 C s 97 -6.869674 4 C s
103 -6.453568 4 C py 132 6.424046 5 C py
14 -6.126908 1 O s 257 -5.710323 10 C px
252 -5.065902 10 C s 101 -5.037939 4 C s
Vector 132 Occ=0.000000D+00 E= 5.927252D-01
MO Center= 8.0D-01, 1.2D-01, 4.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.607235 6 C s 101 -7.865800 4 C s
256 -6.554104 10 C s 200 -5.282075 8 C py
343 4.721292 13 O s 372 -3.937965 14 O s
162 -3.761427 6 C pz 315 -3.542676 12 N px
390 3.059887 15 H s 104 -2.912102 4 C pz
Vector 133 Occ=0.000000D+00 E= 6.052911D-01
MO Center= 4.1D-01, 4.2D-01, 6.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.450965 12 N s 194 9.354260 8 C s
132 -8.197582 5 C py 343 -8.167419 13 O s
126 -7.770332 5 C s 72 7.431040 3 O s
258 7.233299 10 C py 155 -6.925883 6 C s
159 -6.359834 6 C s 198 -6.354426 8 C s
Vector 134 Occ=0.000000D+00 E= 6.183905D-01
MO Center= 4.7D-01, 1.3D-01, 2.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.967669 6 C s 101 -10.928573 4 C s
194 10.959835 8 C s 314 10.684337 12 N s
43 10.297670 2 N s 256 -8.694885 10 C s
343 -6.333049 13 O s 155 -6.175954 6 C s
259 -6.085815 10 C pz 252 -5.553376 10 C s
Vector 135 Occ=0.000000D+00 E= 6.299730D-01
MO Center= 6.4D-01, 8.5D-01, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.483421 5 C s 314 -8.492804 12 N s
198 -7.969975 8 C s 160 5.838592 6 C px
343 5.655596 13 O s 259 4.385043 10 C pz
101 4.281095 4 C s 97 4.021408 4 C s
161 -3.874661 6 C py 317 -3.881848 12 N pz
Vector 136 Occ=0.000000D+00 E= 6.444301D-01
MO Center= 9.4D-01, 1.1D+00, 1.0D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.886971 6 C s 101 -16.403211 4 C s
132 10.436246 5 C py 160 -8.978756 6 C px
155 -8.662721 6 C s 162 -8.526334 6 C pz
256 -8.209512 10 C s 102 -7.841464 4 C px
103 -7.670487 4 C py 104 -7.358053 4 C pz
Vector 137 Occ=0.000000D+00 E= 6.555879D-01
MO Center= 1.3D-01, -1.3D-02, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.974186 12 N s 252 -8.973177 10 C s
256 -6.897025 10 C s 343 -6.701556 13 O s
132 -6.053322 5 C py 103 5.407015 4 C py
97 -4.917035 4 C s 131 4.322228 5 C px
254 4.055147 10 C py 259 -3.895195 10 C pz
Vector 138 Occ=0.000000D+00 E= 6.663368D-01
MO Center= 1.2D+00, 9.5D-02, 8.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.996620 8 C s 194 9.490675 8 C s
43 9.398065 2 N s 281 9.267063 11 C s
126 8.746736 5 C s 130 -7.950429 5 C s
159 -7.394409 6 C s 155 -6.763048 6 C s
101 6.433930 4 C s 227 -6.355944 9 O s
Vector 139 Occ=0.000000D+00 E= 6.747865D-01
MO Center= 1.9D-01, 9.5D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.897955 4 C s 198 16.672314 8 C s
43 -15.021325 2 N s 130 -10.250497 5 C s
281 -8.764148 11 C s 287 6.683117 11 C py
155 -5.665015 6 C s 314 5.446192 12 N s
14 5.014285 1 O s 283 -4.658681 11 C py
Vector 140 Occ=0.000000D+00 E= 6.963787D-01
MO Center= 3.2D-01, 2.3D-01, 5.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.942737 8 C s 252 -10.706650 10 C s
281 9.466563 11 C s 161 -8.910961 6 C py
126 -8.693463 5 C s 198 -7.703135 8 C s
131 6.343390 5 C px 130 6.224723 5 C s
101 6.082192 4 C s 256 -5.517134 10 C s
Vector 141 Occ=0.000000D+00 E= 7.115358D-01
MO Center= 6.2D-02, 6.3D-01, 3.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.099508 6 C s 101 -16.384025 4 C s
194 -10.843130 8 C s 131 -8.504344 5 C px
97 8.145560 4 C s 126 -7.771575 5 C s
130 -7.336730 5 C s 160 -7.179513 6 C px
161 6.915610 6 C py 133 -6.762938 5 C pz
Vector 142 Occ=0.000000D+00 E= 7.155515D-01
MO Center= 1.0D-01, -2.0D-02, 4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.213472 5 C s 97 -11.792845 4 C s
252 -11.636477 10 C s 155 -9.223804 6 C s
101 -8.861914 4 C s 161 7.873473 6 C py
281 7.664639 11 C s 194 7.428435 8 C s
256 6.775178 10 C s 131 -6.227355 5 C px
Vector 143 Occ=0.000000D+00 E= 7.280167D-01
MO Center= 3.1D-01, 2.1D-01, 2.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.762620 10 C s 256 14.791249 10 C s
281 -11.082130 11 C s 198 -10.900943 8 C s
314 -10.488114 12 N s 159 -9.739737 6 C s
257 7.187351 10 C px 155 -6.579548 6 C s
259 6.500698 10 C pz 196 6.309846 8 C py
Vector 144 Occ=0.000000D+00 E= 7.458357D-01
MO Center= -3.4D-01, -6.5D-01, 1.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.421935 10 C s 198 -12.724253 8 C s
97 11.441511 4 C s 310 9.974123 12 N s
159 -9.626917 6 C s 257 9.081846 10 C px
281 -8.803086 11 C s 259 7.917146 10 C pz
130 7.569238 5 C s 314 -6.737535 12 N s
Vector 145 Occ=0.000000D+00 E= 7.525859D-01
MO Center= 1.4D-01, 8.8D-01, 8.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.797286 6 C s 39 -9.711856 2 N s
101 -8.436500 4 C s 198 7.168813 8 C s
155 -6.879915 6 C s 126 6.614670 5 C s
281 6.429282 11 C s 130 -5.880256 5 C s
310 -5.685915 12 N s 131 -5.221052 5 C px
Vector 146 Occ=0.000000D+00 E= 7.760739D-01
MO Center= 1.4D-01, 7.7D-02, 3.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.957604 8 C s 314 5.513822 12 N s
281 -5.279215 11 C s 310 -5.085800 12 N s
39 -4.850372 2 N s 227 -4.320599 9 O s
126 3.743298 5 C s 256 -2.771370 10 C s
128 -2.614981 5 C py 198 2.594065 8 C s
Vector 147 Occ=0.000000D+00 E= 7.790088D-01
MO Center= 6.8D-03, 3.7D-01, 3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 23.827541 11 C s 97 -14.378199 4 C s
155 -9.314436 6 C s 252 -9.165873 10 C s
257 8.245529 10 C px 159 -6.938186 6 C s
256 6.929389 10 C s 99 6.889128 4 C py
43 6.035718 2 N s 194 5.549618 8 C s
Vector 148 Occ=0.000000D+00 E= 7.964817D-01
MO Center= -1.3D-01, 9.9D-03, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.092177 10 C s 283 12.917501 11 C py
99 9.933650 4 C py 198 8.764139 8 C s
97 -7.910688 4 C s 253 -6.780379 10 C px
257 -5.262248 10 C px 282 -5.222225 11 C px
126 -5.115599 5 C s 196 -4.903023 8 C py
Vector 149 Occ=0.000000D+00 E= 8.067720D-01
MO Center= 8.0D-01, -9.6D-03, 4.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.299574 6 C s 198 9.914819 8 C s
97 -9.341294 4 C s 253 -9.306259 10 C px
101 -8.947687 4 C s 283 8.851773 11 C py
130 -8.779070 5 C s 195 -6.918979 8 C px
161 6.882914 6 C py 281 6.563882 11 C s
Vector 150 Occ=0.000000D+00 E= 8.364212D-01
MO Center= -7.1D-01, 1.9D+00, -1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.556629 6 C s 198 -7.937849 8 C s
101 -7.743540 4 C s 102 -6.652728 4 C px
130 4.983181 5 C s 44 4.344936 2 N px
43 3.750091 2 N s 161 -3.298206 6 C py
286 2.480308 11 C px 283 2.433753 11 C py
Vector 151 Occ=0.000000D+00 E= 8.459966D-01
MO Center= 2.3D-01, -9.1D-01, 3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.060023 4 C s 198 10.074167 8 C s
256 -9.430310 10 C s 257 -8.198055 10 C px
103 7.740958 4 C py 314 6.438343 12 N s
131 6.286917 5 C px 133 5.989492 5 C pz
200 -5.766926 8 C py 161 -5.720604 6 C py
Vector 152 Occ=0.000000D+00 E= 8.512727D-01
MO Center= 1.6D-01, -1.0D+00, 2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.769425 6 C s 198 -8.240183 8 C s
101 -7.384884 4 C s 252 -6.063524 10 C s
130 5.943231 5 C s 254 -5.324536 10 C py
196 4.664265 8 C py 227 4.657838 9 O s
104 -4.584805 4 C pz 281 4.496384 11 C s
Vector 153 Occ=0.000000D+00 E= 8.788330D-01
MO Center= -2.4D-01, -5.5D-01, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.194860 4 C s 39 -6.410430 2 N s
310 6.262962 12 N s 252 -6.197325 10 C s
159 6.152932 6 C s 314 -5.928366 12 N s
254 4.393864 10 C py 312 4.300203 12 N py
101 -4.087866 4 C s 281 -4.026222 11 C s
Vector 154 Occ=0.000000D+00 E= 8.836206D-01
MO Center= -5.1D-01, 1.2D+00, -6.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.212812 6 C s 43 14.337673 2 N s
101 -10.810849 4 C s 97 9.978510 4 C s
314 8.178906 12 N s 256 -7.628194 10 C s
14 -5.631758 1 O s 281 -5.438325 11 C s
126 -4.565026 5 C s 252 4.504333 10 C s
Vector 155 Occ=0.000000D+00 E= 8.938739D-01
MO Center= 3.8D-01, 1.1D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.390105 11 C s 97 -9.576888 4 C s
126 9.567886 5 C s 159 -9.317117 6 C s
314 -8.069335 12 N s 101 7.791603 4 C s
194 7.709664 8 C s 155 -7.423146 6 C s
160 4.457863 6 C px 128 -4.366940 5 C py
Vector 156 Occ=0.000000D+00 E= 9.054772D-01
MO Center= 2.5D-01, -2.4D-01, 3.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.863199 12 N s 159 5.814860 6 C s
155 -5.771578 6 C s 126 5.537314 5 C s
196 4.747923 8 C py 256 -4.396023 10 C s
39 -4.333603 2 N s 223 4.064277 9 O s
372 -3.775144 14 O s 343 -3.383092 13 O s
Vector 157 Occ=0.000000D+00 E= 9.414085D-01
MO Center= 2.1D-01, 6.9D-01, 4.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.324918 4 C s 39 -7.631788 2 N s
252 -6.440774 10 C s 283 -6.081798 11 C py
281 -5.608346 11 C s 310 5.429988 12 N s
43 -4.544392 2 N s 100 -3.906897 4 C pz
101 -3.266212 4 C s 129 2.770930 5 C pz
Vector 158 Occ=0.000000D+00 E= 9.590917D-01
MO Center= 5.2D-01, -2.2D-01, 6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 19.017033 6 C s 126 -17.264515 5 C s
252 17.033722 10 C s 281 -15.594314 11 C s
194 -10.012796 8 C s 97 9.666489 4 C s
128 7.723288 5 C py 156 -7.425143 6 C px
195 6.070887 8 C px 254 5.794732 10 C py
Vector 159 Occ=0.000000D+00 E= 9.742878D-01
MO Center= 3.6D-01, 8.6D-01, 1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.987422 10 C s 155 5.873582 6 C s
126 -4.870662 5 C s 283 4.095544 11 C py
196 -3.658441 8 C py 72 -3.281696 3 O s
310 -3.154364 12 N s 194 -3.062387 8 C s
253 -2.939859 10 C px 257 2.846661 10 C px
Vector 160 Occ=0.000000D+00 E= 9.807950D-01
MO Center= 1.9D-01, -2.3D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -15.718450 11 C s 155 14.325791 6 C s
126 -11.824661 5 C s 252 11.350632 10 C s
39 9.356851 2 N s 254 8.454915 10 C py
159 8.116526 6 C s 194 -8.018564 8 C s
100 6.817811 4 C pz 128 6.813747 5 C py
Vector 161 Occ=0.000000D+00 E= 9.930811D-01
MO Center= 1.2D-01, 6.7D-01, 2.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.391544 6 C s 198 4.304995 8 C s
256 -4.167898 10 C s 155 3.966090 6 C s
253 -3.924679 10 C px 97 3.653456 4 C s
310 3.584116 12 N s 259 -3.104638 10 C pz
195 -3.077236 8 C px 343 -3.035246 13 O s
Vector 162 Occ=0.000000D+00 E= 1.034231D+00
MO Center= 3.8D-02, 7.1D-01, -2.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.611398 4 C pz 68 3.122692 3 O s
43 3.058675 2 N s 99 -2.875984 4 C py
281 -2.821264 11 C s 252 -2.752842 10 C s
41 -2.718793 2 N py 10 2.661078 1 O s
314 2.403226 12 N s 42 2.374223 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.045012D+00
MO Center= -5.2D-02, -1.7D+00, 6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.577353 12 N s 343 -5.215459 13 O s
281 4.330664 11 C s 126 4.019818 5 C s
372 -3.073647 14 O s 254 -2.772246 10 C py
312 -2.609051 12 N py 159 -2.569510 6 C s
342 2.561079 13 O pz 198 2.356530 8 C s
Vector 164 Occ=0.000000D+00 E= 1.055079D+00
MO Center= 3.5D-01, 2.4D-01, 1.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.517465 5 C s 155 -5.028244 6 C s
252 -4.851031 10 C s 198 -3.830337 8 C s
227 3.569061 9 O s 195 -3.421646 8 C px
100 -3.397233 4 C pz 156 2.781250 6 C px
256 2.658364 10 C s 223 2.566322 9 O s
Vector 165 Occ=0.000000D+00 E= 1.060021D+00
MO Center= -5.8D-01, 3.1D-01, -6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.464424 6 C s 256 -6.510857 10 C s
281 5.714991 11 C s 257 -5.071748 10 C px
200 -4.774497 8 C py 252 -3.879130 10 C s
198 3.721524 8 C s 101 -3.587448 4 C s
254 -3.467075 10 C py 43 -3.120111 2 N s
Vector 166 Occ=0.000000D+00 E= 1.070377D+00
MO Center= -3.1D-01, 7.2D-01, -5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.024695 10 C s 198 6.456656 8 C s
159 -5.604479 6 C s 101 5.158235 4 C s
194 5.147867 8 C s 253 -4.411245 10 C px
130 -4.094673 5 C s 97 -4.065162 4 C s
283 3.992403 11 C py 281 -3.647565 11 C s
Vector 167 Occ=0.000000D+00 E= 1.076649D+00
MO Center= -3.4D-01, 1.5D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.758898 4 C s 159 -12.016433 6 C s
133 9.005667 5 C pz 131 8.884401 5 C px
103 8.701706 4 C py 161 -8.631487 6 C py
281 -8.215628 11 C s 256 -7.780364 10 C s
252 7.469079 10 C s 314 6.597914 12 N s
Vector 168 Occ=0.000000D+00 E= 1.083382D+00
MO Center= -1.9D-01, 7.3D-02, 2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.692955 2 N s 159 9.382817 6 C s
72 -7.843352 3 O s 101 -7.009484 4 C s
314 4.968749 12 N s 97 4.939510 4 C s
39 4.874681 2 N s 343 -4.859204 13 O s
99 -4.312883 4 C py 310 3.677888 12 N s
Vector 169 Occ=0.000000D+00 E= 1.085574D+00
MO Center= 3.1D-01, 2.0D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.187209 2 N s 101 -6.521222 4 C s
159 6.212213 6 C s 281 -6.114217 11 C s
99 -4.715291 4 C py 72 -4.600221 3 O s
43 4.142034 2 N s 372 -4.022081 14 O s
131 -3.902820 5 C px 194 3.669325 8 C s
Vector 170 Occ=0.000000D+00 E= 1.092754D+00
MO Center= 1.0D-01, 3.0D-01, -4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.360858 4 C s 281 -8.333191 11 C s
126 -7.075292 5 C s 159 -5.065546 6 C s
101 4.901688 4 C s 99 -4.518516 4 C py
155 4.120122 6 C s 43 -4.093059 2 N s
128 3.969975 5 C py 14 3.043229 1 O s
Vector 171 Occ=0.000000D+00 E= 1.098793D+00
MO Center= 4.1D-01, -2.9D-01, -7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.131385 10 C s 97 5.953490 4 C s
257 5.550364 10 C px 199 4.996630 8 C px
281 -4.957890 11 C s 161 4.918547 6 C py
259 4.623141 10 C pz 198 -4.477886 8 C s
99 -4.040337 4 C py 101 -3.722163 4 C s
Vector 172 Occ=0.000000D+00 E= 1.110634D+00
MO Center= 6.3D-01, -4.6D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.770607 8 C s 43 -8.707599 2 N s
14 7.089040 1 O s 252 -6.084821 10 C s
200 -6.010701 8 C py 198 -5.221370 8 C s
101 5.190923 4 C s 372 -5.098986 14 O s
103 4.640467 4 C py 130 4.543317 5 C s
Vector 173 Occ=0.000000D+00 E= 1.119426D+00
MO Center= -8.5D-01, 1.1D+00, -1.1D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.316551 6 C s 101 -6.682881 4 C s
97 -6.258457 4 C s 281 5.306835 11 C s
198 -5.225756 8 C s 104 -4.170372 4 C pz
314 -4.175771 12 N s 131 -3.730538 5 C px
72 -3.493903 3 O s 310 -3.138623 12 N s
Vector 174 Occ=0.000000D+00 E= 1.120967D+00
MO Center= -1.5D-02, -3.0D-02, 8.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.740969 6 C s 97 10.529001 4 C s
194 -9.700420 8 C s 101 -7.980166 4 C s
198 7.961240 8 C s 252 7.431976 10 C s
126 -6.773888 5 C s 130 -4.766913 5 C s
256 -4.539865 10 C s 131 -4.348028 5 C px
Vector 175 Occ=0.000000D+00 E= 1.132531D+00
MO Center= -2.5D-01, 2.6D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.453097 12 N s 126 -5.532673 5 C s
155 4.952492 6 C s 372 -4.822893 14 O s
194 -4.526528 8 C s 43 -4.428554 2 N s
343 -4.397618 13 O s 101 3.950166 4 C s
161 -3.909853 6 C py 159 -3.879754 6 C s
Vector 176 Occ=0.000000D+00 E= 1.144995D+00
MO Center= 7.2D-02, 7.0D-02, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.162408 8 C s 14 -9.620961 1 O s
194 8.099153 8 C s 281 7.735699 11 C s
343 -7.438981 13 O s 256 -6.537068 10 C s
97 -6.368041 4 C s 101 6.008578 4 C s
130 -5.717331 5 C s 372 5.096058 14 O s
Vector 177 Occ=0.000000D+00 E= 1.152159D+00
MO Center= 2.5D-01, -7.7D-01, 7.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.740485 5 C s 252 -8.125218 10 C s
72 4.720877 3 O s 101 -4.623969 4 C s
194 4.202935 8 C s 128 -3.978385 5 C py
159 3.782616 6 C s 14 -3.305751 1 O s
133 -2.992445 5 C pz 254 -2.758068 10 C py
Vector 178 Occ=0.000000D+00 E= 1.157890D+00
MO Center= -3.4D-01, -5.0D-01, 6.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -9.541673 8 C s 372 -9.221767 14 O s
130 8.860777 5 C s 281 8.677058 11 C s
343 8.692320 13 O s 14 -7.368756 1 O s
161 -5.831014 6 C py 126 -5.655786 5 C s
315 -5.614557 12 N px 317 -5.597068 12 N pz
Vector 179 Occ=0.000000D+00 E= 1.163487D+00
MO Center= -2.5D-01, 5.4D-01, -2.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.733269 6 C s 126 10.009332 5 C s
198 9.218973 8 C s 43 7.499594 2 N s
130 -6.897173 5 C s 281 -6.324784 11 C s
101 6.172924 4 C s 72 -5.970412 3 O s
97 -5.682163 4 C s 372 -4.850235 14 O s
Vector 180 Occ=0.000000D+00 E= 1.175571D+00
MO Center= -5.7D-02, -1.0D+00, 2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.686472 4 C s 159 -14.311960 6 C s
198 12.581742 8 C s 314 -12.536137 12 N s
252 -7.611274 10 C s 130 -6.660861 5 C s
343 6.440344 13 O s 43 -6.258073 2 N s
133 5.482788 5 C pz 281 4.858861 11 C s
Vector 181 Occ=0.000000D+00 E= 1.178377D+00
MO Center= -2.2D-01, 1.2D+00, -3.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.871801 2 N s 159 11.056410 6 C s
72 -9.358245 3 O s 101 -8.543703 4 C s
130 -7.608731 5 C s 126 -7.371245 5 C s
103 -7.309945 4 C py 194 -7.301217 8 C s
97 7.079750 4 C s 198 6.491669 8 C s
Vector 182 Occ=0.000000D+00 E= 1.189832D+00
MO Center= 4.4D-01, -8.9D-01, 3.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -7.485754 10 C s 257 -7.159522 10 C px
159 6.995096 6 C s 126 -5.370269 5 C s
198 4.943961 8 C s 201 -4.787593 8 C pz
14 -4.443875 1 O s 200 -4.405526 8 C py
45 -3.812808 2 N py 314 -3.626514 12 N s
Vector 183 Occ=0.000000D+00 E= 1.203530D+00
MO Center= 1.2D+00, -6.2D-01, 7.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.147370 6 C s 256 -14.452536 10 C s
200 -10.334756 8 C py 257 -9.226078 10 C px
201 -6.090877 8 C pz 199 -5.600869 8 C px
161 -5.377689 6 C py 101 -5.187250 4 C s
72 -4.962672 3 O s 155 -4.979993 6 C s
Vector 184 Occ=0.000000D+00 E= 1.208045D+00
MO Center= 7.6D-02, -4.3D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.629103 12 N s 252 11.316392 10 C s
256 -11.139391 10 C s 194 -8.549726 8 C s
200 -8.146703 8 C py 101 7.801479 4 C s
155 7.534363 6 C s 257 -7.179847 10 C px
368 6.834944 14 O s 259 -6.753141 10 C pz
Vector 185 Occ=0.000000D+00 E= 1.210524D+00
MO Center= 4.8D-01, 4.2D-02, 5.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.741594 8 C s 281 9.639649 11 C s
256 7.319536 10 C s 198 -6.904489 8 C s
126 -6.777572 5 C s 99 6.363290 4 C py
223 -6.041884 9 O s 257 5.682882 10 C px
97 -5.437172 4 C s 200 5.186188 8 C py
Vector 186 Occ=0.000000D+00 E= 1.217114D+00
MO Center= 2.6D-02, 6.4D-01, -9.1D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -10.590898 8 C s 97 10.102494 4 C s
155 8.439769 6 C s 256 6.587731 10 C s
159 -6.468583 6 C s 257 5.630521 10 C px
200 5.365625 8 C py 14 4.789453 1 O s
161 4.703312 6 C py 130 -4.220989 5 C s
Vector 187 Occ=0.000000D+00 E= 1.230795D+00
MO Center= 2.9D-02, 8.4D-01, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.682682 4 C s 159 8.536290 6 C s
198 8.089097 8 C s 281 -6.771408 11 C s
256 -6.271974 10 C s 126 5.894781 5 C s
283 -4.847559 11 C py 72 -4.468108 3 O s
130 -4.430679 5 C s 194 -4.198929 8 C s
Vector 188 Occ=0.000000D+00 E= 1.235869D+00
MO Center= 1.5D-01, -1.2D-01, 3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.706058 1 O s 45 6.060119 2 N py
198 -5.873193 8 C s 72 -5.440351 3 O s
256 5.196418 10 C s 314 -5.217346 12 N s
195 5.169391 8 C px 252 4.962821 10 C s
223 -4.769290 9 O s 155 4.675309 6 C s
Vector 189 Occ=0.000000D+00 E= 1.247510D+00
MO Center= -1.4D-01, 3.1D-02, 2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.520271 8 C s 159 -12.886564 6 C s
72 11.042757 3 O s 283 10.229535 11 C py
130 -9.992369 5 C s 314 -9.230999 12 N s
161 9.097617 6 C py 194 -8.939315 8 C s
252 8.863851 10 C s 14 -8.801167 1 O s
Vector 190 Occ=0.000000D+00 E= 1.260388D+00
MO Center= 8.6D-02, 5.1D-01, 4.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.086635 5 C s 155 -16.253690 6 C s
281 14.085903 11 C s 43 -12.622087 2 N s
252 -8.865095 10 C s 128 -5.774248 5 C py
14 5.660329 1 O s 198 4.588093 8 C s
194 4.134166 8 C s 72 4.054954 3 O s
Vector 191 Occ=0.000000D+00 E= 1.272142D+00
MO Center= 8.7D-03, 3.1D-01, 1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.107312 13 O s 194 -7.163829 8 C s
126 -6.982393 5 C s 198 -5.918807 8 C s
14 5.868851 1 O s 155 5.877166 6 C s
372 -5.868712 14 O s 43 -5.299027 2 N s
252 5.208413 10 C s 317 -4.674558 12 N pz
Vector 192 Occ=0.000000D+00 E= 1.282193D+00
MO Center= -7.8D-01, -8.4D-01, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.659237 14 O s 343 -13.161216 13 O s
317 10.622061 12 N pz 315 9.855635 12 N px
10 -9.548611 1 O s 159 8.883452 6 C s
259 -8.233342 10 C pz 368 -8.263358 14 O s
14 8.180305 1 O s 256 -7.880804 10 C s
Vector 193 Occ=0.000000D+00 E= 1.294235D+00
MO Center= -7.1D-02, 1.3D+00, -3.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 17.332943 10 C s 72 -13.156266 3 O s
45 9.020792 2 N py 68 8.902921 3 O s
14 7.767410 1 O s 103 -7.089818 4 C py
343 6.859173 13 O s 314 -6.803757 12 N s
97 6.453432 4 C s 281 -6.174502 11 C s
Vector 194 Occ=0.000000D+00 E= 1.297198D+00
MO Center= -1.2D-01, -7.2D-01, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 11.999220 12 N s 43 9.331349 2 N s
343 -7.440747 13 O s 159 7.285326 6 C s
256 -6.206667 10 C s 339 5.963556 13 O s
101 -5.423057 4 C s 310 -4.847061 12 N s
259 -4.580326 10 C pz 68 4.464324 3 O s
Vector 195 Occ=0.000000D+00 E= 1.312114D+00
MO Center= 1.6D-01, -1.1D-01, 5.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 20.182196 11 C s 97 -16.916064 4 C s
252 -15.904613 10 C s 155 -13.286552 6 C s
72 -10.689806 3 O s 195 -10.507192 8 C px
126 10.327868 5 C s 314 9.133579 12 N s
223 9.001513 9 O s 343 -8.506586 13 O s
Vector 196 Occ=0.000000D+00 E= 1.323661D+00
MO Center= 1.3D-01, 4.6D-01, 3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.861671 6 C s 155 -8.584650 6 C s
101 -8.038045 4 C s 43 7.809315 2 N s
314 7.519274 12 N s 281 -6.543141 11 C s
72 -6.316240 3 O s 194 5.933005 8 C s
97 -5.725691 4 C s 256 -4.653888 10 C s
Vector 197 Occ=0.000000D+00 E= 1.334436D+00
MO Center= -1.4D-01, -5.6D-01, 1.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.035003 8 C s 126 13.665141 5 C s
97 -12.224370 4 C s 130 -11.930411 5 C s
252 10.887702 10 C s 372 10.654478 14 O s
43 10.166266 2 N s 256 -9.142463 10 C s
159 8.787686 6 C s 343 -8.589853 13 O s
Vector 198 Occ=0.000000D+00 E= 1.339492D+00
MO Center= 3.7D-01, 5.3D-01, 3.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.912715 11 C s 126 -7.866933 5 C s
194 -6.652208 8 C s 372 5.917302 14 O s
198 5.747066 8 C s 223 5.344555 9 O s
343 -4.374049 13 O s 196 4.052738 8 C py
317 4.054041 12 N pz 259 -3.981523 10 C pz
Vector 199 Occ=0.000000D+00 E= 1.344299D+00
MO Center= 2.0D-01, 5.0D-01, 2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 11.799316 13 O s 256 10.897454 10 C s
72 -10.351518 3 O s 101 -9.705431 4 C s
103 -9.280135 4 C py 257 9.115226 10 C px
161 8.650634 6 C py 259 8.417978 10 C pz
194 -7.937808 8 C s 372 -7.855031 14 O s
Vector 200 Occ=0.000000D+00 E= 1.366081D+00
MO Center= 1.1D-02, 1.5D-01, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -20.910172 11 C s 97 19.604865 4 C s
314 9.157527 12 N s 99 -9.080868 4 C py
283 -7.152719 11 C py 343 -6.555211 13 O s
198 5.368227 8 C s 252 5.283495 10 C s
161 5.076945 6 C py 339 5.054698 13 O s
Vector 201 Occ=0.000000D+00 E= 1.376654D+00
MO Center= 1.4D-01, 4.5D-01, 1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.645645 6 C s 97 -9.631450 4 C s
101 7.148214 4 C s 159 -7.061135 6 C s
100 -5.858755 4 C pz 127 -5.610719 5 C px
129 -4.520321 5 C pz 314 -4.338256 12 N s
98 -4.248834 4 C px 194 -4.076263 8 C s
Vector 202 Occ=0.000000D+00 E= 1.384256D+00
MO Center= 5.4D-01, -4.2D-01, 3.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.587521 6 C s 97 12.376930 4 C s
126 -10.351648 5 C s 196 -7.152825 8 C py
43 -5.390409 2 N s 72 4.755437 3 O s
128 4.280201 5 C py 157 -4.217993 6 C py
259 -3.615711 10 C pz 158 -3.517949 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.405143D+00
MO Center= 9.3D-02, 5.0D-01, 8.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.597934 4 C s 281 -10.173982 11 C s
159 9.880020 6 C s 314 6.136734 12 N s
253 -5.996930 10 C px 283 5.993117 11 C py
157 -5.560031 6 C py 43 -5.507946 2 N s
256 -5.028750 10 C s 101 -4.974248 4 C s
Vector 204 Occ=0.000000D+00 E= 1.421452D+00
MO Center= 6.3D-01, 2.2D-01, 4.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.939502 6 C s 194 -11.376788 8 C s
196 -8.412554 8 C py 281 8.346549 11 C s
198 6.303283 8 C s 126 -6.045711 5 C s
43 5.886773 2 N s 223 -5.676834 9 O s
157 -5.446949 6 C py 256 -5.407633 10 C s
Vector 205 Occ=0.000000D+00 E= 1.448177D+00
MO Center= 3.1D-01, 1.5D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 24.492852 10 C s 281 -18.701969 11 C s
194 -13.605415 8 C s 97 11.003570 4 C s
126 -8.712231 5 C s 155 6.728736 6 C s
159 6.743552 6 C s 132 4.391073 5 C py
282 -4.167443 11 C px 310 -4.158437 12 N s
Vector 206 Occ=0.000000D+00 E= 1.462978D+00
MO Center= 2.0D-01, 4.1D-01, 2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.686163 6 C s 97 11.390501 4 C s
159 -8.182148 6 C s 281 -7.113017 11 C s
101 6.775125 4 C s 126 -6.133572 5 C s
314 -5.340944 12 N s 310 4.624929 12 N s
252 3.881636 10 C s 39 -3.830054 2 N s
Vector 207 Occ=0.000000D+00 E= 1.474384D+00
MO Center= -4.5D-01, 5.8D-01, -6.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.632020 6 C s 97 7.909695 4 C s
101 -7.734636 4 C s 39 -5.904464 2 N s
314 -5.571844 12 N s 343 4.967930 13 O s
103 -4.837955 4 C py 194 -4.314133 8 C s
281 -4.158135 11 C s 131 -3.799674 5 C px
Vector 208 Occ=0.000000D+00 E= 1.490866D+00
MO Center= 1.6D-01, 5.9D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -18.193741 11 C s 97 17.103662 4 C s
252 14.956731 10 C s 155 14.305714 6 C s
126 -12.981278 5 C s 194 -11.323975 8 C s
43 -7.434108 2 N s 99 -5.765826 4 C py
195 5.491420 8 C px 223 -5.374946 9 O s
Vector 209 Occ=0.000000D+00 E= 1.499032D+00
MO Center= 3.3D-02, 6.9D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 6.659303 11 C py 99 6.159352 4 C py
97 -5.983888 4 C s 252 4.307978 10 C s
253 -4.323258 10 C px 126 -4.258210 5 C s
161 4.210696 6 C py 132 -3.889639 5 C py
310 -3.707380 12 N s 156 3.185585 6 C px
Vector 210 Occ=0.000000D+00 E= 1.511860D+00
MO Center= -5.4D-01, 4.7D-01, -5.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 14.688138 11 C s 97 -7.362608 4 C s
252 -6.658366 10 C s 99 3.712957 4 C py
198 3.317531 8 C s 43 2.925365 2 N s
130 -2.937679 5 C s 39 2.822032 2 N s
100 2.822017 4 C pz 157 -2.481147 6 C py
Vector 211 Occ=0.000000D+00 E= 1.527365D+00
MO Center= -2.1D-02, 6.4D-02, 6.1D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.024958 5 C s 155 -8.013482 6 C s
97 -6.346314 4 C s 223 6.157635 9 O s
198 5.924091 8 C s 195 -4.007231 8 C px
130 -3.933246 5 C s 132 3.531353 5 C py
43 3.308666 2 N s 103 -3.144316 4 C py
Vector 212 Occ=0.000000D+00 E= 1.546974D+00
MO Center= -2.8D-01, -8.7D-01, 2.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.390411 4 C s 159 -9.027189 6 C s
283 -8.998685 11 C py 155 7.225823 6 C s
99 -6.323453 4 C py 198 -5.945847 8 C s
39 -5.155585 2 N s 100 -4.870784 4 C pz
253 4.849805 10 C px 101 4.768514 4 C s
Vector 213 Occ=0.000000D+00 E= 1.579553D+00
MO Center= 4.8D-01, 7.1D-01, 6.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.205428 5 C s 198 6.301519 8 C s
314 -3.815597 12 N s 101 3.347084 4 C s
281 3.113738 11 C s 257 -2.920060 10 C px
132 2.848695 5 C py 390 -2.756215 15 H s
194 2.692640 8 C s 160 2.653828 6 C px
Vector 214 Occ=0.000000D+00 E= 1.599226D+00
MO Center= 5.1D-01, -1.6D-01, 5.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.814850 6 C s 194 -10.863893 8 C s
126 -9.738196 5 C s 196 -4.713141 8 C py
39 4.148421 2 N s 254 4.039725 10 C py
157 -4.002695 6 C py 281 -3.616583 11 C s
160 -2.945493 6 C px 101 -2.919817 4 C s
Vector 215 Occ=0.000000D+00 E= 1.622715D+00
MO Center= 1.2D-01, 7.9D-01, 2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.482791 6 C s 281 -6.090124 11 C s
252 5.793006 10 C s 256 -3.910151 10 C s
254 3.601933 10 C py 101 -3.512103 4 C s
310 3.506122 12 N s 194 -3.368236 8 C s
223 -3.273118 9 O s 257 -3.273994 10 C px
Vector 216 Occ=0.000000D+00 E= 1.669652D+00
MO Center= -5.3D-01, 7.2D-01, -6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.411559 2 N s 194 3.405862 8 C s
198 -3.011915 8 C s 159 2.889120 6 C s
41 -2.569200 2 N py 254 -2.486191 10 C py
100 2.439907 4 C pz 103 -2.418730 4 C py
101 -2.301632 4 C s 310 -2.222985 12 N s
Vector 217 Occ=0.000000D+00 E= 1.679402D+00
MO Center= 1.2D+00, -3.9D-01, 7.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.685534 6 C s 200 -3.973996 8 C py
256 -3.765006 10 C s 257 -3.288993 10 C px
253 3.094083 10 C px 281 -2.953284 11 C s
314 -2.936603 12 N s 198 -2.874392 8 C s
39 2.822010 2 N s 170 -2.755127 6 C dxy
Vector 218 Occ=0.000000D+00 E= 1.697335D+00
MO Center= 2.7D-01, -5.4D-01, 2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 12.337647 11 C s 310 -9.827236 12 N s
155 -9.121188 6 C s 126 8.844595 5 C s
39 -8.241629 2 N s 254 -7.320779 10 C py
194 7.177997 8 C s 312 -5.330591 12 N py
100 -4.049099 4 C pz 99 4.028340 4 C py
Vector 219 Occ=0.000000D+00 E= 1.703101D+00
MO Center= 1.3D-01, 2.7D-01, -5.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.239753 2 N pz 159 3.123018 6 C s
99 -2.915393 4 C py 101 -2.892102 4 C s
281 -2.873864 11 C s 39 2.672148 2 N s
103 -2.629523 4 C py 155 2.576123 6 C s
310 -2.388192 12 N s 194 2.331301 8 C s
Vector 220 Occ=0.000000D+00 E= 1.729515D+00
MO Center= -1.6D-01, -8.5D-01, 1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.197960 11 C py 99 5.911946 4 C py
97 -4.984704 4 C s 281 4.008528 11 C s
196 -3.970228 8 C py 198 -3.637763 8 C s
253 -3.254802 10 C px 223 -3.101507 9 O s
310 -3.019990 12 N s 252 2.779329 10 C s
Vector 221 Occ=0.000000D+00 E= 1.754084D+00
MO Center= 3.1D-01, -3.0D-01, 1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.047796 6 C s 101 -3.878391 4 C s
310 3.491013 12 N s 41 -3.453748 2 N py
100 3.237257 4 C pz 194 -3.192491 8 C s
103 -3.004335 4 C py 126 -2.751820 5 C s
252 2.517121 10 C s 68 2.050525 3 O s
Vector 222 Occ=0.000000D+00 E= 1.791223D+00
MO Center= 1.2D-01, -1.4D+00, 5.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.855616 12 N s 368 -3.835994 14 O s
313 -3.656189 12 N pz 311 -3.624927 12 N px
252 3.240373 10 C s 339 3.201432 13 O s
39 2.931876 2 N s 281 -2.835225 11 C s
43 -2.788028 2 N s 314 -2.646823 12 N s
Vector 223 Occ=0.000000D+00 E= 1.806616D+00
MO Center= -5.3D-01, 9.1D-01, -4.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.056946 1 O s 42 4.017622 2 N pz
99 -3.770244 4 C py 43 3.481424 2 N s
281 -3.359923 11 C s 126 -3.322262 5 C s
155 3.064020 6 C s 41 2.842753 2 N py
68 -2.616314 3 O s 40 2.358960 2 N px
Vector 224 Occ=0.000000D+00 E= 1.821783D+00
MO Center= -5.8D-01, 5.5D-01, -7.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.380052 2 N py 68 -4.102248 3 O s
252 3.713957 10 C s 43 -3.142872 2 N s
42 2.910838 2 N pz 10 2.831070 1 O s
101 2.334071 4 C s 14 2.145080 1 O s
159 -2.061606 6 C s 100 -2.041282 4 C pz
Vector 225 Occ=0.000000D+00 E= 1.838686D+00
MO Center= -2.2D-01, 9.7D-01, -2.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.597286 12 N s 256 -5.877560 10 C s
126 -5.169022 5 C s 310 -5.077420 12 N s
97 -3.926023 4 C s 155 3.831058 6 C s
198 3.314094 8 C s 39 3.272936 2 N s
142 -2.888352 5 C dxz 257 -2.821285 10 C px
Vector 226 Occ=0.000000D+00 E= 1.845366D+00
MO Center= -2.6D-01, -2.3D-01, -1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.211712 2 N s 43 -7.160756 2 N s
159 -6.415351 6 C s 310 6.185053 12 N s
314 -6.078924 12 N s 256 5.549893 10 C s
101 4.049790 4 C s 283 3.936847 11 C py
97 -3.635267 4 C s 198 -3.346472 8 C s
Vector 227 Occ=0.000000D+00 E= 1.876370D+00
MO Center= 1.0D-01, 7.6D-02, 4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.272503 2 N s 310 -5.389892 12 N s
155 -3.847148 6 C s 43 -2.964764 2 N s
194 -2.848084 8 C s 339 2.838871 13 O s
172 -2.800432 6 C dyy 159 -2.772904 6 C s
314 2.731617 12 N s 142 2.610939 5 C dxz
Vector 228 Occ=0.000000D+00 E= 1.883504D+00
MO Center= -5.5D-01, 1.6D-01, -2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -6.447233 12 N s 99 6.163636 4 C py
283 6.114872 11 C py 97 -5.593396 4 C s
281 5.139509 11 C s 314 5.011209 12 N s
159 4.614623 6 C s 256 -4.260090 10 C s
155 -3.655459 6 C s 39 -2.712978 2 N s
Vector 229 Occ=0.000000D+00 E= 1.898856D+00
MO Center= 7.2D-02, -4.8D-01, 4.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 5.230479 11 C py 310 4.540137 12 N s
97 -4.482249 4 C s 252 3.791040 10 C s
198 -3.514205 8 C s 99 3.073493 4 C py
130 2.715020 5 C s 115 2.388854 4 C dyz
372 -2.235106 14 O s 253 -2.213645 10 C px
Vector 230 Occ=0.000000D+00 E= 1.910699D+00
MO Center= 1.8D-01, 4.0D-02, -9.8D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.195622 2 N s 310 -5.346436 12 N s
256 -4.857106 10 C s 314 4.698174 12 N s
161 -3.617450 6 C py 257 -3.593352 10 C px
43 -3.186500 2 N s 200 -3.149513 8 C py
223 2.890807 9 O s 101 2.704468 4 C s
Vector 231 Occ=0.000000D+00 E= 1.938777D+00
MO Center= -1.9D-01, 7.6D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.073127 2 N s 97 -5.268711 4 C s
314 -4.911817 12 N s 115 -3.496207 4 C dyz
252 3.498015 10 C s 310 3.486097 12 N s
389 3.220097 15 H s 112 -2.935319 4 C dxy
144 -2.931501 5 C dyz 256 2.923048 10 C s
Vector 232 Occ=0.000000D+00 E= 1.957986D+00
MO Center= -5.9D-02, 8.9D-02, 1.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.784514 4 C s 283 -7.686516 11 C py
99 -5.773333 4 C py 281 -4.194008 11 C s
253 3.937271 10 C px 43 -3.465178 2 N s
155 3.305327 6 C s 143 3.287850 5 C dyy
389 -2.866471 15 H s 126 -2.771313 5 C s
Vector 233 Occ=0.000000D+00 E= 2.076447D+00
MO Center= 4.9D-01, -1.3D+00, 6.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.549110 12 N s 198 -3.663327 8 C s
298 3.411119 11 C dyy 194 -2.839817 8 C s
253 2.692587 10 C px 130 2.482234 5 C s
248 -2.476770 10 C s 266 -2.407267 10 C dxx
211 2.289187 8 C dyy 223 -2.291007 9 O s
Vector 234 Occ=0.000000D+00 E= 2.088975D+00
MO Center= 6.2D-01, 2.1D-02, 2.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.742464 2 N s 122 3.828680 5 C s
298 3.687048 11 C dyy 143 3.501254 5 C dyy
151 -3.296186 6 C s 93 -3.099519 4 C s
169 -3.100207 6 C dxx 389 -2.784066 15 H s
176 2.759432 7 H s 172 -2.447191 6 C dyy
Vector 235 Occ=0.000000D+00 E= 2.099793D+00
MO Center= -6.4D-01, 1.4D+00, -1.0D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.741642 11 C s 252 -6.548848 10 C s
126 6.001905 5 C s 97 -5.212530 4 C s
194 4.510974 8 C s 155 -4.037408 6 C s
310 -3.426345 12 N s 198 3.060309 8 C s
254 -3.041165 10 C py 176 -2.773685 7 H s
Vector 236 Occ=0.000000D+00 E= 2.123229D+00
MO Center= 7.1D-03, -1.5D+00, 3.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.751192 10 C s 281 -4.017327 11 C s
254 3.108787 10 C py 194 -3.044109 8 C s
126 -2.442943 5 C s 155 2.183295 6 C s
97 2.142225 4 C s 39 2.006488 2 N s
314 1.925750 12 N s 198 1.895540 8 C s
Vector 237 Occ=0.000000D+00 E= 2.214470D+00
MO Center= -3.7D-01, -1.7D-01, -1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 8.194212 10 C s 198 -7.397299 8 C s
257 5.248203 10 C px 143 4.706933 5 C dyy
389 -4.649160 15 H s 310 4.568623 12 N s
259 4.179660 10 C pz 130 3.667572 5 C s
287 -3.450819 11 C py 200 3.377056 8 C py
Vector 238 Occ=0.000000D+00 E= 2.243394D+00
MO Center= -8.3D-02, 2.1D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 6.454299 7 H s 143 6.212577 5 C dyy
389 -5.520384 15 H s 171 -5.289580 6 C dxz
151 -4.769845 6 C s 281 4.738211 11 C s
122 4.477687 5 C s 169 -4.307394 6 C dxx
310 -4.009389 12 N s 174 -3.425732 6 C dzz
Vector 239 Occ=0.000000D+00 E= 2.290274D+00
MO Center= -4.1D-01, 1.5D-01, -3.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.710742 7 H s 314 -3.543554 12 N s
389 -3.462229 15 H s 155 3.397279 6 C s
143 3.294228 5 C dyy 171 -3.099578 6 C dxz
126 -2.918716 5 C s 169 -2.528401 6 C dxx
151 -2.320790 6 C s 194 -2.269951 8 C s
Vector 240 Occ=0.000000D+00 E= 2.312938D+00
MO Center= -4.5D-01, -1.2D-01, -2.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.889727 2 N s 143 -2.467985 5 C dyy
122 -2.276080 5 C s 114 2.227885 4 C dyy
298 -2.233527 11 C dyy 93 2.215025 4 C s
248 2.129469 10 C s 151 2.117983 6 C s
296 2.078104 11 C dxy 389 2.075178 15 H s
Vector 241 Occ=0.000000D+00 E= 2.381061D+00
MO Center= 1.5D-01, -8.4D-01, 2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -3.757194 12 N s 298 3.640238 11 C dyy
195 -3.339695 8 C px 283 3.248683 11 C py
159 3.148624 6 C s 97 -3.048723 4 C s
266 -2.975652 10 C dxx 99 2.956629 4 C py
281 2.927289 11 C s 93 -2.372988 4 C s
Vector 242 Occ=0.000000D+00 E= 2.426148D+00
MO Center= 2.5D-01, -1.7D-01, 2.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.889682 6 C s 176 6.041362 7 H s
389 -5.390501 15 H s 170 -5.058651 6 C dxy
298 -5.028618 11 C dyy 126 -4.733272 5 C s
171 -4.693058 6 C dxz 209 -4.641707 8 C dxy
39 4.572766 2 N s 143 4.393522 5 C dyy
Vector 243 Occ=0.000000D+00 E= 2.495774D+00
MO Center= -2.5D-01, -1.4D+00, 2.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.168016 12 N s 314 -5.762257 12 N s
368 -5.175021 14 O s 339 -5.100475 13 O s
223 -3.757622 9 O s 68 -3.381878 3 O s
194 2.569318 8 C s 252 2.435695 10 C s
312 -2.359668 12 N py 39 2.330974 2 N s
Vector 244 Occ=0.000000D+00 E= 2.509787D+00
MO Center= -5.8D-01, 1.6D+00, -1.0D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.483349 2 N s 68 -6.781712 3 O s
10 -4.839695 1 O s 310 -4.176923 12 N s
281 3.941869 11 C s 97 -3.837549 4 C s
70 3.589847 3 O py 101 -3.555894 4 C s
43 -3.325526 2 N s 159 3.296279 6 C s
Vector 245 Occ=0.000000D+00 E= 2.521635D+00
MO Center= 5.1D-02, 8.3D-01, -2.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.543953 7 H s 143 2.986372 5 C dyy
389 -2.945808 15 H s 170 -2.798829 6 C dxy
209 -2.770804 8 C dxy 252 -2.723323 10 C s
171 -2.677421 6 C dxz 113 -2.609227 4 C dxz
39 2.527222 2 N s 126 2.491497 5 C s
Vector 246 Occ=0.000000D+00 E= 2.536370D+00
MO Center= 6.1D-01, -9.8D-01, 4.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -5.449581 14 O s 159 5.154803 6 C s
256 -5.139268 10 C s 223 4.642696 9 O s
155 -4.307343 6 C s 209 3.964944 8 C dxy
257 -3.523117 10 C px 200 -3.247521 8 C py
281 -3.055642 11 C s 170 2.990599 6 C dxy
Vector 247 Occ=0.000000D+00 E= 2.560060D+00
MO Center= 2.7D-01, -1.2D+00, 3.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.205183 13 O s 223 -6.423284 9 O s
10 5.001797 1 O s 313 -4.777268 12 N pz
281 -4.711537 11 C s 195 4.327967 8 C px
155 4.276458 6 C s 368 -3.914124 14 O s
97 3.890791 4 C s 252 3.837469 10 C s
Vector 248 Occ=0.000000D+00 E= 2.571606D+00
MO Center= -7.5D-01, 1.0D+00, -1.2D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.341605 1 O s 159 6.638851 6 C s
68 -6.153988 3 O s 41 5.865205 2 N py
101 -4.605839 4 C s 42 4.286925 2 N pz
339 -3.646572 13 O s 13 3.550424 1 O pz
99 -3.513332 4 C py 72 -3.331345 3 O s
Vector 249 Occ=0.000000D+00 E= 2.598159D+00
MO Center= 6.6D-01, -1.3D+00, 4.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.445186 9 O s 159 -6.489700 6 C s
368 -3.875544 14 O s 256 3.715031 10 C s
194 -3.533623 8 C s 101 3.375956 4 C s
190 -3.350593 8 C s 252 -3.066654 10 C s
200 3.038024 8 C py 310 2.934468 12 N s
Vector 250 Occ=0.000000D+00 E= 2.681763D+00
MO Center= -1.9D-01, -1.7D+00, 4.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.376909 12 N s 97 3.373532 4 C s
281 -3.168250 11 C s 343 -2.915876 13 O s
372 -2.788423 14 O s 43 -2.700089 2 N s
326 2.441163 12 N dxz 256 -2.322288 10 C s
368 2.262833 14 O s 14 2.054416 1 O s
Vector 251 Occ=0.000000D+00 E= 2.689678D+00
MO Center= -7.5D-01, 1.9D+00, -1.2D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.797381 2 N s 314 3.633578 12 N s
57 3.376837 2 N dyz 14 -3.102517 1 O s
72 -2.605530 3 O s 68 2.021868 3 O s
256 -1.968797 10 C s 343 -1.951865 13 O s
54 1.867070 2 N dxy 259 -1.867721 10 C pz
Vector 252 Occ=0.000000D+00 E= 2.747719D+00
MO Center= 5.8D-01, 3.2D-01, 7.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.955407 8 C s 130 -3.879642 5 C s
252 3.201172 10 C s 283 3.116422 11 C py
97 -2.692068 4 C s 39 2.302118 2 N s
310 -2.280788 12 N s 99 1.927406 4 C py
372 1.869374 14 O s 101 1.801441 4 C s
Vector 253 Occ=0.000000D+00 E= 2.825576D+00
MO Center= 6.9D-01, 6.3D-01, 6.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.044137 2 N s 97 -2.531934 4 C s
223 2.246530 9 O s 159 -1.962077 6 C s
310 -1.852831 12 N s 314 -1.763276 12 N s
389 -1.757812 15 H s 283 1.713541 11 C py
196 1.513677 8 C py 101 1.502780 4 C s
Vector 254 Occ=0.000000D+00 E= 2.862925D+00
MO Center= 7.9D-01, 1.3D+00, 9.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.327937 7 H s 223 -3.923943 9 O s
155 3.702270 6 C s 97 -3.472242 4 C s
389 2.988014 15 H s 195 2.925348 8 C px
283 2.831084 11 C py 99 2.323490 4 C py
156 -2.277678 6 C px 159 2.267125 6 C s
Vector 255 Occ=0.000000D+00 E= 2.912926D+00
MO Center= 6.6D-01, 4.6D-01, 6.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.379293 5 C s 155 -5.907373 6 C s
128 -3.718055 5 C py 156 2.647059 6 C px
389 2.372718 15 H s 97 -2.191161 4 C s
252 -2.094137 10 C s 198 -2.005665 8 C s
158 1.954778 6 C pz 130 1.896835 5 C s
Vector 256 Occ=0.000000D+00 E= 2.932907D+00
MO Center= -8.9D-02, 1.1D-01, -1.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -4.822029 11 C s 155 4.445199 6 C s
126 -2.807433 5 C s 99 -2.299596 4 C py
389 -2.209859 15 H s 176 2.193049 7 H s
143 2.162143 5 C dyy 161 2.060389 6 C py
151 -1.964447 6 C s 122 1.894717 5 C s
Vector 257 Occ=0.000000D+00 E= 2.948343D+00
MO Center= 5.0D-01, 3.0D-01, 4.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.628345 6 C s 314 3.011457 12 N s
126 -2.919709 5 C s 176 1.821739 7 H s
223 -1.827959 9 O s 156 -1.810739 6 C px
158 -1.686161 6 C pz 159 -1.670299 6 C s
101 1.493430 4 C s 151 -1.451661 6 C s
Vector 258 Occ=0.000000D+00 E= 2.975873D+00
MO Center= 5.9D-01, 3.5D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.075229 6 C s 256 4.664622 10 C s
159 -4.488098 6 C s 126 -3.721563 5 C s
200 2.645854 8 C py 252 2.480315 10 C s
194 -2.413334 8 C s 287 -2.412840 11 C py
389 -2.418968 15 H s 161 2.343315 6 C py
Vector 259 Occ=0.000000D+00 E= 3.049044D+00
MO Center= -3.9D-02, 1.6D-01, 1.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.503894 5 C s 314 1.876883 12 N s
155 -1.754124 6 C s 252 -1.686515 10 C s
343 -1.590884 13 O s 122 -1.444122 5 C s
41 1.344317 2 N py 159 -1.335436 6 C s
68 -1.289163 3 O s 339 1.230754 13 O s
Vector 260 Occ=0.000000D+00 E= 3.080573D+00
MO Center= 4.6D-01, 4.9D-01, 4.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.060814 5 C s 155 -4.545137 6 C s
198 3.469502 8 C s 314 3.178167 12 N s
43 2.958467 2 N s 128 -2.577145 5 C py
97 -2.264624 4 C s 10 2.215972 1 O s
310 -2.045749 12 N s 122 -2.029523 5 C s
Vector 261 Occ=0.000000D+00 E= 3.099162D+00
MO Center= 3.7D-01, 5.3D-01, 3.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.416580 10 C s 159 3.402062 6 C s
155 2.566352 6 C s 281 -2.132711 11 C s
39 2.112782 2 N s 101 -1.969271 4 C s
14 -1.764044 1 O s 10 1.729723 1 O s
368 1.594186 14 O s 99 -1.553766 4 C py
Vector 262 Occ=0.000000D+00 E= 3.133025D+00
MO Center= -1.3D-01, 2.2D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.454946 6 C s 101 3.267115 4 C s
14 2.940730 1 O s 43 -2.947092 2 N s
97 -2.738114 4 C s 372 2.273759 14 O s
155 1.887309 6 C s 267 1.889087 10 C dxy
10 -1.876208 1 O s 343 -1.742503 13 O s
Vector 263 Occ=0.000000D+00 E= 3.149778D+00
MO Center= 5.8D-01, -1.6D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.173227 9 O s 198 6.299769 8 C s
155 -6.125775 6 C s 126 4.702488 5 C s
372 4.039642 14 O s 130 -3.808042 5 C s
101 2.855674 4 C s 194 2.836796 8 C s
195 -2.810084 8 C px 159 -2.787533 6 C s
Vector 264 Occ=0.000000D+00 E= 3.162893D+00
MO Center= 5.0D-01, -9.3D-01, 6.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.837829 12 N s 343 -6.200925 13 O s
339 5.832858 13 O s 223 4.710079 9 O s
198 4.020771 8 C s 126 3.442509 5 C s
256 -2.834862 10 C s 281 2.748119 11 C s
155 -2.521732 6 C s 130 -2.262281 5 C s
Vector 265 Occ=0.000000D+00 E= 3.180030D+00
MO Center= -5.8D-02, 4.6D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.783705 6 C s 314 -3.452227 12 N s
126 -2.983213 5 C s 194 -2.642807 8 C s
283 -2.612838 11 C py 368 -2.271602 14 O s
372 2.131415 14 O s 72 2.092140 3 O s
128 1.811706 5 C py 99 -1.763844 4 C py
Vector 266 Occ=0.000000D+00 E= 3.209493D+00
MO Center= -2.1D-01, 1.6D-01, -3.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.204791 2 N s 72 -7.644434 3 O s
101 -6.859422 4 C s 103 -5.413845 4 C py
314 -5.315831 12 N s 68 5.187768 3 O s
368 -5.135461 14 O s 372 4.895614 14 O s
10 4.796639 1 O s 223 4.557196 9 O s
Vector 267 Occ=0.000000D+00 E= 3.232726D+00
MO Center= -4.4D-01, 9.2D-01, -9.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.092706 1 O s 10 -8.712783 1 O s
43 -6.922909 2 N s 72 -5.396212 3 O s
45 5.265121 2 N py 198 -4.862126 8 C s
46 3.949306 2 N pz 314 -3.344916 12 N s
343 3.287178 13 O s 126 2.808471 5 C s
Vector 268 Occ=0.000000D+00 E= 3.237922D+00
MO Center= 2.0D-01, 1.3D+00, -6.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.447783 3 O s 101 6.561579 4 C s
159 -6.576300 6 C s 68 -6.186241 3 O s
103 5.075087 4 C py 45 -4.944577 2 N py
43 -4.122007 2 N s 194 3.991528 8 C s
155 -3.826538 6 C s 39 -3.445182 2 N s
Vector 269 Occ=0.000000D+00 E= 3.252979D+00
MO Center= -1.7D-01, -8.2D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.283192 14 O s 343 -8.964308 13 O s
368 -7.396365 14 O s 339 5.968301 13 O s
317 5.900365 12 N pz 315 5.081012 12 N px
14 4.983898 1 O s 10 -4.553310 1 O s
159 3.586961 6 C s 198 3.472058 8 C s
Vector 270 Occ=0.000000D+00 E= 3.260830D+00
MO Center= 2.3D-01, -1.1D-01, 1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.464533 14 O s 72 6.394847 3 O s
223 -6.142149 9 O s 343 -6.155975 13 O s
14 -5.785605 1 O s 368 -5.418762 14 O s
68 -5.338030 3 O s 10 5.107918 1 O s
339 4.849464 13 O s 155 3.957214 6 C s
Vector 271 Occ=0.000000D+00 E= 3.262593D+00
MO Center= -8.9D-02, -2.6D-01, 2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.385928 12 N s 43 9.103349 2 N s
72 -8.394259 3 O s 343 -7.642156 13 O s
159 7.375557 6 C s 101 -6.575644 4 C s
339 6.065446 13 O s 68 5.696624 3 O s
368 4.133409 14 O s 256 -3.625056 10 C s
Vector 272 Occ=0.000000D+00 E= 3.292313D+00
MO Center= 6.4D-01, 6.1D-01, 5.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.096103 9 O s 252 -5.734484 10 C s
198 4.878382 8 C s 72 3.731761 3 O s
97 3.195303 4 C s 68 -2.838450 3 O s
101 2.724777 4 C s 43 -2.698074 2 N s
195 -2.654579 8 C px 130 -2.434241 5 C s
Vector 273 Occ=0.000000D+00 E= 3.302685D+00
MO Center= -7.6D-03, -6.1D-04, 1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.290254 13 O s 72 -6.049459 3 O s
314 -5.304323 12 N s 198 -5.003344 8 C s
68 4.349004 3 O s 256 4.208826 10 C s
259 4.081684 10 C pz 372 -4.029438 14 O s
317 -3.904231 12 N pz 315 -3.873981 12 N px
Vector 274 Occ=0.000000D+00 E= 3.336432D+00
MO Center= 3.0D-01, 4.3D-01, 3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.847927 9 O s 252 -4.094504 10 C s
159 -3.394153 6 C s 126 3.339608 5 C s
195 -2.951546 8 C px 10 -2.706950 1 O s
43 -2.371459 2 N s 372 -2.061399 14 O s
368 2.040091 14 O s 155 -1.877881 6 C s
Vector 275 Occ=0.000000D+00 E= 3.345341D+00
MO Center= 3.9D-01, 6.8D-01, 4.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.458085 10 C s 194 -3.863682 8 C s
198 2.324201 8 C s 126 -2.262050 5 C s
372 2.252365 14 O s 314 -2.173686 12 N s
130 -2.141648 5 C s 368 -1.920642 14 O s
248 -1.773231 10 C s 281 1.749780 11 C s
Vector 276 Occ=0.000000D+00 E= 3.364249D+00
MO Center= 3.4D-01, 2.6D-01, 3.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.300501 4 C s 43 -2.883117 2 N s
159 2.571017 6 C s 14 2.392935 1 O s
126 -2.311445 5 C s 314 2.192503 12 N s
176 1.866970 7 H s 93 -1.831955 4 C s
45 1.613754 2 N py 194 -1.567310 8 C s
Vector 277 Occ=0.000000D+00 E= 3.382509D+00
MO Center= 4.6D-01, 8.8D-01, 4.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.029021 6 C s 194 -6.212990 8 C s
97 4.223199 4 C s 281 -4.148343 11 C s
128 4.109845 5 C py 126 -3.560892 5 C s
198 3.369299 8 C s 256 -3.074129 10 C s
99 -2.835567 4 C py 157 -2.825140 6 C py
Vector 278 Occ=0.000000D+00 E= 3.407776D+00
MO Center= 5.4D-01, 6.1D-01, 6.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.972470 5 C s 159 -6.138243 6 C s
256 4.904046 10 C s 343 4.440852 13 O s
339 -3.384761 13 O s 259 3.044009 10 C pz
314 -2.928761 12 N s 257 2.879525 10 C px
97 -2.844657 4 C s 194 2.774497 8 C s
Vector 279 Occ=0.000000D+00 E= 3.452793D+00
MO Center= 9.7D-01, 3.7D-01, 8.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.895342 6 C s 126 5.619673 5 C s
194 4.551677 8 C s 97 -3.547444 4 C s
252 -3.308080 10 C s 281 2.373314 11 C s
156 2.333572 6 C px 128 -2.288163 5 C py
158 2.129385 6 C pz 310 2.104494 12 N s
Vector 280 Occ=0.000000D+00 E= 3.468180D+00
MO Center= 8.2D-01, -5.5D-02, 6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.018717 6 C s 339 -2.742090 13 O s
97 2.686378 4 C s 101 -2.332569 4 C s
157 -1.889492 6 C py 343 1.850859 13 O s
212 -1.712093 8 C dyz 252 -1.638049 10 C s
131 -1.607971 5 C px 368 1.606215 14 O s
Vector 281 Occ=0.000000D+00 E= 3.487871D+00
MO Center= 2.8D-01, 1.4D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.932709 6 C s 97 2.821317 4 C s
252 -2.269014 10 C s 39 -1.965465 2 N s
68 1.969458 3 O s 126 -1.889534 5 C s
122 1.678378 5 C s 194 -1.681530 8 C s
281 1.599541 11 C s 266 -1.444982 10 C dxx
Vector 282 Occ=0.000000D+00 E= 3.517395D+00
MO Center= 5.1D-01, 7.8D-02, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.927535 11 C s 159 3.347247 6 C s
310 -3.285958 12 N s 101 -3.247886 4 C s
194 -3.079406 8 C s 254 -2.767117 10 C py
339 2.585650 13 O s 209 -2.468966 8 C dxy
223 -2.117215 9 O s 190 1.936629 8 C s
Vector 283 Occ=0.000000D+00 E= 3.524811D+00
MO Center= 6.1D-01, 5.3D-01, 5.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -5.083572 10 C s 159 4.805110 6 C s
101 -3.855509 4 C s 97 2.913157 4 C s
39 -2.891346 2 N s 195 -2.088817 8 C px
170 -1.847367 6 C dxy 314 1.791657 12 N s
194 -1.701521 8 C s 283 -1.690012 11 C py
Vector 284 Occ=0.000000D+00 E= 3.545798D+00
MO Center= 6.9D-02, 9.9D-01, 2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.030425 5 C s 252 -3.621416 10 C s
100 -3.429979 4 C pz 281 3.376977 11 C s
98 -2.984267 4 C px 97 -2.652050 4 C s
389 -2.101039 15 H s 129 -1.981654 5 C pz
282 1.937501 11 C px 283 -1.822499 11 C py
Vector 285 Occ=0.000000D+00 E= 3.559198D+00
MO Center= 7.3D-01, 1.3D-01, 5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.186305 11 C s 97 -4.252936 4 C s
194 3.538674 8 C s 252 -3.352925 10 C s
195 -3.242018 8 C px 253 -3.071182 10 C px
256 -2.804968 10 C s 198 2.403470 8 C s
283 2.400360 11 C py 254 -2.373830 10 C py
Vector 286 Occ=0.000000D+00 E= 3.576035D+00
MO Center= 3.4D-01, 3.0D-01, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.546233 4 C s 126 -5.981770 5 C s
281 -4.466923 11 C s 155 4.330995 6 C s
128 3.520422 5 C py 194 -3.381452 8 C s
159 2.966231 6 C s 156 -2.557555 6 C px
256 -2.393174 10 C s 257 -2.403486 10 C px
Vector 287 Occ=0.000000D+00 E= 3.602661D+00
MO Center= 2.0D-01, 1.1D-01, 1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.083418 11 C s 97 -5.179684 4 C s
194 4.726967 8 C s 252 -3.167642 10 C s
99 3.086784 4 C py 283 2.849798 11 C py
155 -2.614085 6 C s 198 -2.322503 8 C s
159 -2.137995 6 C s 257 1.983708 10 C px
Vector 288 Occ=0.000000D+00 E= 3.633809D+00
MO Center= -4.2D-02, 5.5D-01, -3.0D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.074257 8 C s 252 -3.761019 10 C s
155 -2.898737 6 C s 314 2.726357 12 N s
253 -2.160680 10 C px 343 -1.589034 13 O s
159 1.507391 6 C s 256 -1.498566 10 C s
99 1.442929 4 C py 195 -1.439452 8 C px
Vector 289 Occ=0.000000D+00 E= 3.642546D+00
MO Center= 5.0D-01, 7.9D-01, 6.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.961852 6 C s 161 -2.714863 6 C py
198 -2.420085 8 C s 159 2.318311 6 C s
281 2.317633 11 C s 130 2.085432 5 C s
128 2.054132 5 C py 126 -2.020485 5 C s
158 -1.821631 6 C pz 200 -1.805479 8 C py
Vector 290 Occ=0.000000D+00 E= 3.663486D+00
MO Center= 2.0D-01, 2.1D-02, 2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.795199 4 C s 281 -4.694882 11 C s
198 -3.200646 8 C s 99 -2.886321 4 C py
130 2.277512 5 C s 159 -2.217516 6 C s
196 2.227841 8 C py 157 2.015224 6 C py
194 2.008389 8 C s 283 -1.876750 11 C py
Vector 291 Occ=0.000000D+00 E= 3.678297D+00
MO Center= 1.1D-01, 2.6D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.388398 10 C s 194 -5.883892 8 C s
281 -5.731143 11 C s 97 4.597601 4 C s
126 -3.353469 5 C s 155 3.214774 6 C s
254 2.406656 10 C py 172 -2.324476 6 C dyy
122 2.227209 5 C s 389 -2.144144 15 H s
Vector 292 Occ=0.000000D+00 E= 3.695156D+00
MO Center= 2.6D-01, 4.6D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.986678 11 C s 254 -2.721698 10 C py
176 -2.688316 7 H s 253 2.227088 10 C px
314 -2.224805 12 N s 151 2.213263 6 C s
310 -2.192853 12 N s 122 -2.141717 5 C s
389 2.043335 15 H s 169 1.932659 6 C dxx
Vector 293 Occ=0.000000D+00 E= 3.730695D+00
MO Center= 4.2D-01, 3.1D-01, 3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.952025 4 C s 281 -4.638280 11 C s
252 4.178524 10 C s 283 -3.486614 11 C py
159 -3.468811 6 C s 126 -3.333536 5 C s
256 2.871511 10 C s 155 2.819621 6 C s
267 2.658028 10 C dxy 99 -2.577475 4 C py
Vector 294 Occ=0.000000D+00 E= 3.793812D+00
MO Center= -1.1D-01, 4.6D-01, 9.8D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.961433 15 H s 256 3.898685 10 C s
159 -3.481337 6 C s 143 -3.339159 5 C dyy
161 3.163689 6 C py 257 3.166353 10 C px
200 3.147772 8 C py 283 -2.569472 11 C py
115 -2.487958 4 C dyz 194 -2.282516 8 C s
Vector 295 Occ=0.000000D+00 E= 3.808101D+00
MO Center= 4.5D-01, 3.8D-02, 3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.634402 4 C s 194 -4.364707 8 C s
283 -3.998925 11 C py 99 -3.342838 4 C py
155 3.210926 6 C s 267 2.821994 10 C dxy
156 -2.455669 6 C px 253 2.398362 10 C px
211 2.284038 8 C dyy 281 -2.258969 11 C s
Vector 296 Occ=0.000000D+00 E= 3.819808D+00
MO Center= -8.2D-02, 5.3D-01, 9.1D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.487273 11 C s 155 3.089155 6 C s
176 3.030871 7 H s 151 -2.885664 6 C s
198 2.894691 8 C s 252 -2.738946 10 C s
126 -2.598035 5 C s 99 2.253364 4 C py
130 -2.218895 5 C s 97 -2.176254 4 C s
Vector 297 Occ=0.000000D+00 E= 3.860200D+00
MO Center= 2.3D-01, 6.8D-01, 2.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.288249 6 C s 114 -2.611387 4 C dyy
283 2.609459 11 C py 159 -2.519192 6 C s
101 2.387745 4 C s 209 2.111810 8 C dxy
298 2.078420 11 C dyy 95 2.066772 4 C py
277 2.060501 11 C s 72 1.944696 3 O s
Vector 298 Occ=0.000000D+00 E= 3.913815D+00
MO Center= -7.3D-02, 5.7D-01, -5.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.347232 10 C s 281 -8.054755 11 C s
97 6.718901 4 C s 194 -6.440576 8 C s
155 5.748447 6 C s 126 -5.716534 5 C s
159 4.071009 6 C s 254 3.383688 10 C py
101 -3.124624 4 C s 389 2.750619 15 H s
Vector 299 Occ=0.000000D+00 E= 3.923581D+00
MO Center= 2.9D-01, -4.2D-01, 5.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.715100 10 C s 281 -4.698650 11 C s
126 -4.328756 5 C s 194 -3.861186 8 C s
97 3.764035 4 C s 254 2.583597 10 C py
314 2.250171 12 N s 198 2.039374 8 C s
130 -1.921908 5 C s 389 -1.906441 15 H s
Vector 300 Occ=0.000000D+00 E= 3.952893D+00
MO Center= 1.0D+00, 1.6D+00, 1.2D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.246471 8 C s 130 -2.658437 5 C s
101 2.217484 4 C s 126 2.109714 5 C s
159 -1.771526 6 C s 100 -1.605986 4 C pz
43 -1.528261 2 N s 257 -1.163083 10 C px
283 -1.154730 11 C py 98 -1.123070 4 C px
Vector 301 Occ=0.000000D+00 E= 3.965961D+00
MO Center= 7.4D-01, 5.0D-01, 7.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 -4.751290 6 C dxy 176 4.742073 7 H s
155 4.668893 6 C s 281 -3.987381 11 C s
171 -3.640214 6 C dxz 254 2.610794 10 C py
126 -2.497897 5 C s 161 -2.389377 6 C py
209 -2.396409 8 C dxy 173 -2.252782 6 C dyz
Vector 302 Occ=0.000000D+00 E= 3.982737D+00
MO Center= 2.3D-01, 7.2D-01, 3.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.887219 5 C s 97 -6.913090 4 C s
155 -6.034310 6 C s 281 5.768738 11 C s
122 -5.141335 5 C s 143 -4.720709 5 C dyy
389 4.609384 15 H s 151 3.561485 6 C s
176 -3.546926 7 H s 252 -3.202868 10 C s
Vector 303 Occ=0.000000D+00 E= 4.005528D+00
MO Center= 9.0D-01, 1.8D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.550146 6 C s 155 3.367985 6 C s
126 -2.813348 5 C s 194 -2.670930 8 C s
281 -2.136702 11 C s 101 -2.066512 4 C s
252 1.914172 10 C s 170 1.731082 6 C dxy
97 1.715744 4 C s 209 1.678800 8 C dxy
Vector 304 Occ=0.000000D+00 E= 4.077357D+00
MO Center= 4.7D-01, 1.7D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.115773 4 C s 298 -4.007836 11 C dyy
97 -3.796923 4 C s 277 -3.471221 11 C s
151 3.105351 6 C s 281 3.081602 11 C s
114 2.815697 4 C dyy 172 2.631176 6 C dyy
198 2.587558 8 C s 176 -2.544356 7 H s
Vector 305 Occ=0.000000D+00 E= 4.128436D+00
MO Center= 8.6D-01, 4.4D-01, 7.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.941111 15 H s 252 -2.623135 10 C s
143 -2.569966 5 C dyy 209 2.447718 8 C dxy
171 2.353002 6 C dxz 159 2.265934 6 C s
170 2.219991 6 C dxy 176 -2.188181 7 H s
97 1.925463 4 C s 223 -1.865802 9 O s
Vector 306 Occ=0.000000D+00 E= 4.153830D+00
MO Center= 6.6D-01, 1.1D+00, 7.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.537160 4 C s 126 -3.475044 5 C s
256 3.219329 10 C s 252 -2.799746 10 C s
194 2.425815 8 C s 200 2.307054 8 C py
257 2.301893 10 C px 161 2.239100 6 C py
281 -1.977851 11 C s 93 -1.877983 4 C s
Vector 307 Occ=0.000000D+00 E= 4.216878D+00
MO Center= 9.8D-01, 1.6D+00, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.727019 6 C s 159 -5.830501 6 C s
127 -4.575256 5 C px 126 -4.516662 5 C s
157 4.520964 6 C py 198 -4.025953 8 C s
156 -3.686579 6 C px 99 -3.584741 4 C py
101 3.597193 4 C s 129 -3.286399 5 C pz
Vector 308 Occ=0.000000D+00 E= 4.252993D+00
MO Center= 1.0D+00, 5.8D-01, 9.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.282263 7 H s 159 3.863500 6 C s
171 -3.338297 6 C dxz 252 2.884845 10 C s
101 -2.853944 4 C s 155 -2.704748 6 C s
389 -2.691758 15 H s 194 2.443625 8 C s
281 -2.398339 11 C s 143 2.327345 5 C dyy
Vector 309 Occ=0.000000D+00 E= 4.308336D+00
MO Center= 1.3D-01, 5.6D-01, 2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 4.056245 11 C dyy 115 -3.390664 4 C dyz
209 3.008060 8 C dxy 281 2.875851 11 C s
170 2.853885 6 C dxy 151 -2.682663 6 C s
172 -2.629055 6 C dyy 198 2.601788 8 C s
277 2.608312 11 C s 266 -2.573166 10 C dxx
Vector 310 Occ=0.000000D+00 E= 4.400494D+00
MO Center= -5.5D-01, -9.9D-01, -7.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.212681 11 C py 99 2.784020 4 C py
198 -2.542238 8 C s 97 -2.089057 4 C s
253 -1.807505 10 C px 281 1.652417 11 C s
101 -1.564995 4 C s 130 1.563611 5 C s
343 1.553306 13 O s 317 -1.486119 12 N pz
Vector 311 Occ=0.000000D+00 E= 4.436969D+00
MO Center= -7.8D-01, 7.1D-01, -8.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.732125 6 C s 101 -6.652465 4 C s
103 -3.399691 4 C py 131 -3.149498 5 C px
72 -2.704120 3 O s 104 -2.622041 4 C pz
45 2.491286 2 N py 133 -2.187802 5 C pz
130 -2.044083 5 C s 160 -1.981615 6 C px
Vector 312 Occ=0.000000D+00 E= 4.523549D+00
MO Center= -2.8D-02, 4.9D-01, 9.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.649050 11 C s 126 3.417274 5 C s
97 2.458375 4 C s 277 1.582564 11 C s
93 -1.261053 4 C s 223 1.217122 9 O s
132 1.158082 5 C py 249 1.149786 10 C px
176 -1.100843 7 H s 122 -1.026601 5 C s
Vector 313 Occ=0.000000D+00 E= 4.609290D+00
MO Center= -2.0D-01, -9.4D-01, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.890422 4 C s 198 2.711019 8 C s
389 -2.602431 15 H s 143 2.220321 5 C dyy
159 -2.002564 6 C s 97 1.954309 4 C s
176 1.954426 7 H s 103 1.804124 4 C py
252 -1.765677 10 C s 133 1.614122 5 C pz
Vector 314 Occ=0.000000D+00 E= 4.691374D+00
MO Center= -6.4D-01, 1.5D+00, -8.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.278404 2 N s 126 -2.002079 5 C s
252 1.857975 10 C s 101 1.842219 4 C s
122 1.658093 5 C s 114 -1.626361 4 C dyy
248 -1.611087 10 C s 93 -1.545338 4 C s
159 -1.432239 6 C s 298 1.378740 11 C dyy
Vector 315 Occ=0.000000D+00 E= 4.749291D+00
MO Center= 1.2D-01, -2.7D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.604836 15 H s 176 -3.143701 7 H s
143 -2.917045 5 C dyy 97 -2.552989 4 C s
171 2.311980 6 C dxz 310 -2.075375 12 N s
93 2.002791 4 C s 159 -1.713937 6 C s
144 -1.689533 5 C dyz 101 1.646795 4 C s
Vector 316 Occ=0.000000D+00 E= 4.804764D+00
MO Center= -4.7D-01, 1.3D+00, -5.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.188005 6 C s 126 2.129464 5 C s
256 -1.576923 10 C s 298 -1.211934 11 C dyy
257 -1.096455 10 C px 283 -1.089354 11 C py
48 1.033107 2 N dxy 99 -1.006429 4 C py
54 -0.987158 2 N dxy 132 0.975932 5 C py
Vector 317 Occ=0.000000D+00 E= 4.828703D+00
MO Center= 8.4D-01, 5.3D-01, 9.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.240613 6 C s 194 1.635796 8 C s
389 1.432318 15 H s 177 -1.325341 7 H s
160 1.271073 6 C px 130 1.236435 5 C s
176 -1.201965 7 H s 126 1.184138 5 C s
200 -1.156361 8 C py 201 -1.155025 8 C pz
Vector 318 Occ=0.000000D+00 E= 4.853449D+00
MO Center= -2.4D-01, -6.2D-01, 4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.683629 10 C s 256 2.375212 10 C s
281 -2.200877 11 C s 200 1.702777 8 C py
257 1.622702 10 C px 159 -1.567177 6 C s
310 -1.412846 12 N s 283 1.361432 11 C py
161 1.222166 6 C py 259 1.114015 10 C pz
Vector 319 Occ=0.000000D+00 E= 4.863797D+00
MO Center= -7.6D-01, 1.2D+00, -9.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.812121 10 C s 281 -2.356413 11 C s
126 -2.054139 5 C s 155 1.548587 6 C s
310 -1.471674 12 N s 97 1.234267 4 C s
39 1.199095 2 N s 389 -1.133148 15 H s
128 1.057925 5 C py 122 1.030985 5 C s
Vector 320 Occ=0.000000D+00 E= 4.898314D+00
MO Center= -4.2D-01, -1.6D+00, 1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.049048 11 C s 97 -3.251507 4 C s
252 -2.984054 10 C s 155 -2.524857 6 C s
126 1.715320 5 C s 254 -1.547370 10 C py
223 1.413987 9 O s 198 1.274899 8 C s
196 1.218653 8 C py 253 1.208767 10 C px
Vector 321 Occ=0.000000D+00 E= 4.994918D+00
MO Center= -4.7D-01, 5.6D-01, -4.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.299421 3 O s 310 2.247303 12 N s
45 -1.708501 2 N py 14 -1.621059 1 O s
281 -1.372404 11 C s 95 1.352820 4 C py
298 1.354761 11 C dyy 277 1.121169 11 C s
97 1.107187 4 C s 268 -1.094577 10 C dxz
Vector 322 Occ=0.000000D+00 E= 5.001000D+00
MO Center= -1.9D-01, -1.7D+00, 4.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.010175 13 O s 372 -2.155606 14 O s
317 -1.971113 12 N pz 315 -1.889551 12 N px
310 -1.448865 12 N s 314 -1.449361 12 N s
256 1.433111 10 C s 259 1.355409 10 C pz
97 1.238986 4 C s 328 -1.192836 12 N dyz
Vector 323 Occ=0.000000D+00 E= 5.022196D+00
MO Center= -5.5D-01, 1.4D+00, -9.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.364089 8 C s 14 -1.532987 1 O s
343 -1.529945 13 O s 130 -1.514965 5 C s
97 -1.371173 4 C s 317 1.141548 12 N pz
159 1.106408 6 C s 372 1.074619 14 O s
161 0.996307 6 C py 131 -0.967813 5 C px
Vector 324 Occ=0.000000D+00 E= 5.043074D+00
MO Center= -1.0D+00, 2.1D+00, -1.7D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 1.670404 10 C s 257 -1.271970 10 C px
161 -1.201837 6 C py 101 1.068270 4 C s
155 1.073236 6 C s 256 -1.065874 10 C s
131 1.042597 5 C px 104 0.995674 4 C pz
281 -1.000210 11 C s 7 -0.978042 1 O px
Vector 325 Occ=0.000000D+00 E= 5.045055D+00
MO Center= -4.5D-01, -8.6D-01, -9.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -4.973287 10 C s 198 4.875314 8 C s
257 -3.876048 10 C px 259 -3.492971 10 C pz
159 2.810744 6 C s 372 2.819584 14 O s
315 2.753066 12 N px 72 2.698555 3 O s
45 -2.560349 2 N py 14 -2.451474 1 O s
Vector 326 Occ=0.000000D+00 E= 5.056394D+00
MO Center= -6.0D-01, -4.8D-01, -3.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.519505 6 C s 198 -2.103485 8 C s
200 -2.033490 8 C py 281 -1.732863 11 C s
314 1.706910 12 N s 130 1.409828 5 C s
14 1.318890 1 O s 258 1.233933 10 C py
256 -1.216162 10 C s 160 1.179293 6 C px
Vector 327 Occ=0.000000D+00 E= 5.058093D+00
MO Center= -7.0D-01, -2.0D+00, -3.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.516208 6 C s 256 -2.276780 10 C s
257 -2.046039 10 C px 97 1.623626 4 C s
14 1.463301 1 O s 283 -1.397422 11 C py
287 1.389592 11 C py 281 -1.366018 11 C s
200 -1.323616 8 C py 45 1.293974 2 N py
Vector 328 Occ=0.000000D+00 E= 5.073990D+00
MO Center= -1.6D-01, -6.8D-01, 1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.250982 8 C s 314 -2.251469 12 N s
130 -2.181709 5 C s 43 -1.993031 2 N s
281 -1.889224 11 C s 159 -1.743438 6 C s
101 1.673914 4 C s 97 1.629774 4 C s
194 -1.384898 8 C s 343 1.304818 13 O s
Vector 329 Occ=0.000000D+00 E= 5.088701D+00
MO Center= -4.5D-01, 1.1D+00, -7.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.346553 8 C s 130 -3.284601 5 C s
101 3.228637 4 C s 256 -3.163105 10 C s
257 -2.309993 10 C px 259 -2.108220 10 C pz
43 2.058604 2 N s 57 1.946828 2 N dyz
115 -1.824897 4 C dyz 102 1.708945 4 C px
Vector 330 Occ=0.000000D+00 E= 5.116198D+00
MO Center= 1.3D+00, -8.6D-01, 7.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.639212 6 C s 201 -1.924991 8 C pz
257 -1.736909 10 C px 256 -1.524603 10 C s
200 -1.509042 8 C py 314 -1.430926 12 N s
161 -1.415471 6 C py 198 -1.180300 8 C s
222 1.168834 9 O pz 252 -1.172909 10 C s
Vector 331 Occ=0.000000D+00 E= 5.150787D+00
MO Center= 8.4D-01, 1.3D+00, 9.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.528301 5 C dyy 151 -2.125639 6 C s
169 -1.960161 6 C dxx 171 -1.907146 6 C dxz
122 1.797253 5 C s 314 -1.742135 12 N s
256 1.665173 10 C s 152 1.601003 6 C px
259 1.547286 10 C pz 123 1.455898 5 C px
Vector 332 Occ=0.000000D+00 E= 5.197528D+00
MO Center= -2.7D-01, -1.4D+00, 1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.223446 12 N s 314 -5.783101 12 N s
281 -3.855613 11 C s 155 3.455227 6 C s
126 -3.217382 5 C s 39 3.018074 2 N s
43 -2.745537 2 N s 194 -2.758719 8 C s
343 2.442483 13 O s 248 -2.287358 10 C s
Vector 333 Occ=0.000000D+00 E= 5.237776D+00
MO Center= -4.9D-01, 1.3D+00, -7.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.416184 2 N s 281 -3.433727 11 C s
43 -3.381886 2 N s 93 -3.284749 4 C s
126 -3.216879 5 C s 114 -2.710237 4 C dyy
252 2.506190 10 C s 159 2.318551 6 C s
100 2.306602 4 C pz 279 2.171046 11 C py
Vector 334 Occ=0.000000D+00 E= 5.356791D+00
MO Center= 5.1D-01, -1.6D+00, 5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 3.614348 10 C s 200 3.122873 8 C py
159 -2.804270 6 C s 161 2.757380 6 C py
257 2.762351 10 C px 155 2.513150 6 C s
201 1.866667 8 C pz 126 -1.724123 5 C s
196 -1.731005 8 C py 157 -1.688336 6 C py
Vector 335 Occ=0.000000D+00 E= 5.429762D+00
MO Center= -2.4D-01, -1.7D+00, 3.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 2.375901 12 N dxz 198 1.838793 8 C s
312 -1.581059 12 N py 155 -1.522132 6 C s
57 -1.378855 2 N dyz 327 -1.346836 12 N dyy
101 1.295588 4 C s 268 -1.219932 10 C dxz
254 -1.118997 10 C py 194 1.095279 8 C s
Vector 336 Occ=0.000000D+00 E= 5.464845D+00
MO Center= -6.6D-02, 1.4D-01, -2.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.437903 2 N dyz 155 -2.235788 6 C s
126 2.123245 5 C s 267 2.055397 10 C dxy
196 2.023113 8 C py 328 1.639227 12 N dyz
277 1.629117 11 C s 100 -1.539631 4 C pz
270 1.538542 10 C dyz 253 1.524932 10 C px
Vector 337 Occ=0.000000D+00 E= 5.471658D+00
MO Center= -2.1D-01, 1.9D-01, -3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.740084 11 C py 57 2.348133 2 N dyz
97 -2.295469 4 C s 253 -2.241394 10 C px
281 1.954998 11 C s 99 1.918719 4 C py
161 1.793189 6 C py 114 -1.773583 4 C dyy
267 -1.731551 10 C dxy 279 1.652523 11 C py
Vector 338 Occ=0.000000D+00 E= 5.478012D+00
MO Center= -9.0D-01, 1.4D+00, -1.3D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.642122 4 C dyz 56 -1.953683 2 N dyy
58 1.833325 2 N dzz 281 -1.713109 11 C s
113 1.397271 4 C dxz 55 1.242462 2 N dxz
42 1.227035 2 N pz 99 -1.197157 4 C py
8 -1.178792 1 O py 116 1.170060 4 C dzz
Vector 339 Occ=0.000000D+00 E= 6.339911D+00
MO Center= -5.9D-01, -1.8D+00, 1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 2.306524 10 C s 310 2.273405 12 N s
198 -2.071963 8 C s 314 -1.881945 12 N s
306 -1.848824 12 N s 326 -1.495723 12 N dxz
329 -1.417085 12 N dzz 324 -1.368907 12 N dxx
257 1.325566 10 C px 259 1.192535 10 C pz
Vector 340 Occ=0.000000D+00 E= 6.348341D+00
MO Center= 9.2D-01, -1.8D-01, 2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 2.313648 8 C s 176 2.130688 7 H s
209 -2.072915 8 C dxy 171 -1.863953 6 C dxz
208 1.792744 8 C dxx 39 -1.600681 2 N s
191 1.566175 8 C px 220 1.541725 9 O px
169 -1.444337 6 C dxx 122 1.414209 5 C s
Vector 341 Occ=0.000000D+00 E= 6.381551D+00
MO Center= 3.1D-01, 8.0D-01, -3.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.330448 8 C dxy 171 1.587367 6 C dxz
191 -1.590036 8 C px 176 -1.539224 7 H s
115 -1.494280 4 C dyz 66 1.423585 3 O py
56 1.407477 2 N dyy 298 1.392807 11 C dyy
314 1.355192 12 N s 39 -1.322768 2 N s
Vector 342 Occ=0.000000D+00 E= 6.437991D+00
MO Center= -1.1D+00, 2.2D+00, -1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.960301 2 N py 14 1.624456 1 O s
99 -1.632402 4 C py 41 1.514346 2 N py
38 1.490847 2 N pz 72 -1.357082 3 O s
9 1.347092 1 O pz 68 -1.296723 3 O s
10 1.289327 1 O s 66 1.277677 3 O py
Vector 343 Occ=0.000000D+00 E= 6.440117D+00
MO Center= -3.9D-01, -2.7D+00, 6.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 2.048184 12 N pz 343 -1.766541 13 O s
307 1.660900 12 N px 313 1.491159 12 N pz
328 -1.477783 12 N dyz 372 1.440733 14 O s
338 1.396263 13 O pz 368 1.313263 14 O s
325 -1.281201 12 N dxy 339 -1.238630 13 O s
Vector 344 Occ=0.000000D+00 E= 6.727291D+00
MO Center= -1.1D+00, 2.3D+00, -1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.415614 11 C s 19 -1.260358 1 O dxy
78 -0.828562 3 O dxz 159 0.768135 6 C s
126 -0.739222 5 C s 99 0.653881 4 C py
252 -0.650199 10 C s 25 0.611862 1 O dxy
22 0.551227 1 O dyz 101 -0.548464 4 C s
Vector 345 Occ=0.000000D+00 E= 6.740871D+00
MO Center= -3.7D-01, -2.8D+00, 7.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.161602 4 C s 155 1.109147 6 C s
283 -1.076848 11 C py 194 -1.042602 8 C s
256 0.824016 10 C s 351 -0.785904 13 O dyz
198 -0.710553 8 C s 347 0.700791 13 O dxx
252 -0.687787 10 C s 377 -0.687922 14 O dxy
Vector 346 Occ=0.000000D+00 E= 6.755397D+00
MO Center= -9.9D-01, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.958714 3 O dxz 19 0.912526 1 O dxy
39 -0.750890 2 N s 198 0.673553 8 C s
281 0.623081 11 C s 20 -0.618809 1 O dxz
130 -0.615221 5 C s 99 0.586477 4 C py
81 0.506939 3 O dzz 77 0.501451 3 O dxy
Vector 347 Occ=0.000000D+00 E= 6.779092D+00
MO Center= -4.2D-01, -2.6D+00, 4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.933089 4 C s 281 -1.484360 11 C s
283 -1.317615 11 C py 103 1.066776 4 C py
101 0.996638 4 C s 99 -0.882064 4 C py
253 0.820194 10 C px 377 -0.790754 14 O dxy
198 0.667727 8 C s 200 -0.634458 8 C py
Vector 348 Occ=0.000000D+00 E= 6.799431D+00
MO Center= 2.0D+00, -1.3D+00, 9.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.069330 9 O dyz 232 -0.862842 9 O dxy
343 -0.726186 13 O s 236 0.685289 9 O dzz
283 0.656734 11 C py 281 0.647922 11 C s
252 -0.614071 10 C s 99 0.593734 4 C py
241 -0.586030 9 O dyz 97 -0.566033 4 C s
Vector 349 Occ=0.000000D+00 E= 6.819899D+00
MO Center= -9.1D-01, 1.9D+00, -1.4D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.671135 2 N s 101 -1.182536 4 C s
159 1.127198 6 C s 78 -0.959231 3 O dxz
281 -0.928219 11 C s 99 -0.917092 4 C py
103 -0.781120 4 C py 314 -0.777373 12 N s
72 -0.699974 3 O s 132 0.659961 5 C py
Vector 350 Occ=0.000000D+00 E= 6.829220D+00
MO Center= -6.3D-01, -1.7D+00, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.024542 12 N s 194 -1.251825 8 C s
159 1.207537 6 C s 256 -1.174009 10 C s
380 1.023339 14 O dyz 281 -0.878873 11 C s
101 -0.849551 4 C s 348 -0.846066 13 O dxy
254 0.832224 10 C py 343 -0.787580 13 O s
Vector 351 Occ=0.000000D+00 E= 6.836541D+00
MO Center= -7.3D-01, -1.5D+00, -9.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.249776 12 N pz 343 -1.031645 13 O s
368 1.006255 14 O s 311 0.963808 12 N px
99 -0.953222 4 C py 339 -0.933499 13 O s
380 -0.928056 14 O dyz 41 0.887225 2 N py
348 -0.885077 13 O dxy 126 0.874499 5 C s
Vector 352 Occ=0.000000D+00 E= 6.839931D+00
MO Center= -7.5D-01, 4.4D-01, -9.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.378421 2 N py 68 -1.152464 3 O s
256 1.155505 10 C s 252 1.015861 10 C s
10 1.009744 1 O s 314 -0.872415 12 N s
348 0.863602 13 O dxy 259 0.801944 10 C pz
42 0.792769 2 N pz 368 -0.751381 14 O s
Vector 353 Occ=0.000000D+00 E= 6.861651D+00
MO Center= 2.2D+00, -1.2D+00, 1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.505823 8 C dxy 314 -1.310904 12 N s
212 1.077847 8 C dyz 235 1.075766 9 O dyz
233 1.065013 9 O dxz 170 1.006430 6 C dxy
266 -1.009296 10 C dxx 298 0.970969 11 C dyy
248 -0.948694 10 C s 126 0.918617 5 C s
Vector 354 Occ=0.000000D+00 E= 6.933448D+00
MO Center= -1.0D+00, 2.5D+00, -1.7D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.471318 11 C s 77 1.314968 3 O dxy
99 1.061939 4 C py 126 -1.035145 5 C s
83 -0.950263 3 O dxy 283 0.850844 11 C py
20 0.781504 1 O dxz 54 -0.622912 2 N dxy
80 -0.613572 3 O dyz 26 -0.590256 1 O dxz
Vector 355 Occ=0.000000D+00 E= 6.948001D+00
MO Center= -3.5D-01, -2.8D+00, 7.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.376500 11 C py 97 1.331915 4 C s
253 0.863202 10 C px 194 -0.827774 8 C s
348 0.829662 13 O dxy 252 -0.792201 10 C s
352 0.709171 13 O dzz 99 -0.663175 4 C py
380 0.647838 14 O dyz 155 0.629720 6 C s
Vector 356 Occ=0.000000D+00 E= 6.969043D+00
MO Center= -1.0D+00, 1.6D+00, -1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.674583 4 C s 126 -1.475470 5 C s
281 -1.452454 11 C s 77 1.008270 3 O dxy
252 0.826732 10 C s 155 0.740961 6 C s
83 -0.693033 3 O dxy 19 -0.657837 1 O dxy
159 0.651273 6 C s 161 -0.641345 6 C py
Vector 357 Occ=0.000000D+00 E= 6.988088D+00
MO Center= -7.2D-01, -2.1D+00, 1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.183332 11 C s 252 -2.691449 10 C s
155 -1.587384 6 C s 254 -1.488715 10 C py
126 1.467230 5 C s 97 -1.241728 4 C s
253 1.176394 10 C px 196 1.125011 8 C py
282 0.840723 11 C px 283 -0.814287 11 C py
Vector 358 Occ=0.000000D+00 E= 7.032281D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -1.090435 9 O dyz 233 1.051499 9 O dxz
241 0.808751 9 O dyz 239 -0.771258 9 O dxz
231 -0.740473 9 O dxx 254 -0.707947 10 C py
253 -0.695056 10 C px 281 0.667603 11 C s
159 0.663781 6 C s 212 0.563442 8 C dyz
Vector 359 Occ=0.000000D+00 E= 7.040319D+00
MO Center= -1.0D+00, 2.4D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.229300 3 O dyz 155 -1.045908 6 C s
41 -1.018373 2 N py 22 -0.852794 1 O dyz
86 -0.856092 3 O dyz 10 -0.793584 1 O s
99 0.783964 4 C py 68 0.767390 3 O s
42 -0.725376 2 N pz 97 -0.646540 4 C s
Vector 360 Occ=0.000000D+00 E= 7.046649D+00
MO Center= -4.8D-01, -2.7D+00, 5.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.326042 11 C s 97 -1.079250 4 C s
349 -0.948847 13 O dxz 252 -0.943121 10 C s
313 0.874124 12 N pz 378 0.781929 14 O dxz
339 -0.742402 13 O s 368 0.728522 14 O s
377 -0.691662 14 O dxy 194 0.686727 8 C s
Vector 361 Occ=0.000000D+00 E= 7.178006D+00
MO Center= -5.6D-01, -2.4D+00, 4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.611347 12 N s 281 1.603212 11 C s
314 -1.499814 12 N s 312 -1.404087 12 N py
256 1.237684 10 C s 97 -1.127188 4 C s
254 -1.078900 10 C py 377 -1.007400 14 O dxy
99 1.002337 4 C py 351 0.975436 13 O dyz
Vector 362 Occ=0.000000D+00 E= 7.181943D+00
MO Center= -1.0D+00, 2.0D+00, -1.6D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.376042 2 N s 97 -2.209112 4 C s
283 1.762038 11 C py 43 1.655083 2 N s
100 1.537426 4 C pz 252 1.502520 10 C s
42 1.341429 2 N pz 41 -1.212769 2 N py
80 -1.088878 3 O dyz 86 1.027770 3 O dyz
Vector 363 Occ=0.000000D+00 E= 7.275685D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.379465 6 C s 155 -2.036231 6 C s
211 -1.754467 8 C dyy 223 1.629311 9 O s
209 1.350730 8 C dxy 151 1.280449 6 C s
256 -1.266194 10 C s 200 -1.186571 8 C py
101 -1.155278 4 C s 210 1.150102 8 C dxz
Vector 364 Occ=0.000000D+00 E= 7.285681D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.963539 9 O s 252 -4.084713 10 C s
155 -2.988143 6 C s 195 -2.970620 8 C px
208 -2.650654 8 C dxx 194 2.368931 8 C s
126 2.201589 5 C s 224 -2.211747 9 O px
196 2.089730 8 C py 225 1.979622 9 O py
Vector 365 Occ=0.000000D+00 E= 7.382705D+00
MO Center= -9.3D-01, 2.2D+00, -1.5D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.509964 3 O s 10 2.831633 1 O s
43 2.456612 2 N s 198 2.339704 8 C s
256 -2.175868 10 C s 70 -1.723557 3 O py
39 -1.609522 2 N s 281 -1.557450 11 C s
101 1.459090 4 C s 35 -1.393884 2 N s
Vector 366 Occ=0.000000D+00 E= 7.385340D+00
MO Center= -5.3D-01, -2.5D+00, 4.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.205237 14 O s 339 3.029949 13 O s
314 2.790916 12 N s 155 2.261416 6 C s
126 -1.955030 5 C s 312 1.872391 12 N py
194 -1.541017 8 C s 198 -1.540205 8 C s
310 -1.424295 12 N s 223 -1.364564 9 O s
Vector 367 Occ=0.000000D+00 E= 7.430336D+00
MO Center= -5.7D-01, -2.1D+00, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.936002 13 O s 368 -3.893217 14 O s
313 -2.680389 12 N pz 311 -2.402368 12 N px
68 1.636929 3 O s 252 1.264696 10 C s
10 -1.197099 1 O s 342 -1.191119 13 O pz
41 -1.161860 2 N py 369 -1.153901 14 O px
Vector 368 Occ=0.000000D+00 E= 7.450921D+00
MO Center= -1.0D+00, 1.7D+00, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.087700 1 O s 68 -4.094681 3 O s
41 3.463170 2 N py 99 -3.452683 4 C py
281 -3.011662 11 C s 42 2.582911 2 N pz
97 2.510146 4 C s 283 -2.417662 11 C py
13 1.765316 1 O pz 155 1.696203 6 C s
Vector 369 Occ=0.000000D+00 E= 8.567276D+00
MO Center= -3.9D-01, 1.3D-01, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.400586 11 C s 281 3.460733 11 C s
93 3.339718 4 C s 97 3.354275 4 C s
248 2.854299 10 C s 43 -2.438837 2 N s
252 2.414238 10 C s 289 -2.305992 11 C dxx
294 -2.308679 11 C dzz 292 -2.231873 11 C dyy
Vector 370 Occ=0.000000D+00 E= 8.647843D+00
MO Center= 7.5D-01, 1.2D+00, 9.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.848032 5 C s 151 4.439716 6 C s
155 4.072650 6 C s 126 3.504086 5 C s
159 -2.474902 6 C s 101 2.447524 4 C s
137 -2.150701 5 C dyy 139 -2.144621 5 C dzz
168 -2.147957 6 C dzz 134 -2.133550 5 C dxx
Vector 371 Occ=0.000000D+00 E= 8.798597D+00
MO Center= -3.9D-02, 1.5D-01, 1.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.716609 4 C s 252 -5.707267 10 C s
248 -4.268861 10 C s 93 4.117548 4 C s
314 3.148529 12 N s 43 -2.418768 2 N s
260 2.185891 10 C dxx 265 2.187514 10 C dzz
263 2.175716 10 C dyy 105 -2.141148 4 C dxx
Vector 372 Occ=0.000000D+00 E= 8.850405D+00
MO Center= 1.4D+00, -3.2D-01, 8.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.605709 8 C s 190 5.729638 8 C s
198 -3.186349 8 C s 202 -2.952359 8 C dxx
205 -2.931920 8 C dyy 207 -2.920975 8 C dzz
159 -2.671734 6 C s 208 -2.646566 8 C dxx
211 -2.535792 8 C dyy 213 -2.537966 8 C dzz
Vector 373 Occ=0.000000D+00 E= 8.948726D+00
MO Center= 7.7D-01, 8.8D-01, 8.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.167541 6 C s 126 -6.418483 5 C s
159 -4.855446 6 C s 194 -3.609005 8 C s
151 3.544364 6 C s 122 -3.292608 5 C s
256 2.452921 10 C s 281 2.363288 11 C s
101 2.304741 4 C s 169 -2.180624 6 C dxx
Vector 374 Occ=0.000000D+00 E= 9.015538D+00
MO Center= -2.1D-01, 2.4D-01, -7.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.356393 11 C s 97 -8.301759 4 C s
252 -6.921638 10 C s 126 4.382735 5 C s
277 3.466086 11 C s 155 -3.364476 6 C s
43 2.930868 2 N s 93 -2.834746 4 C s
248 -2.774710 10 C s 194 2.751726 8 C s
Vector 375 Occ=0.000000D+00 E= 1.270631D+01
MO Center= -7.5D-01, 8.9D-01, -8.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.059566 2 N s 35 5.846514 2 N s
306 -3.621845 12 N s 310 -3.629019 12 N s
47 -2.764842 2 N dxx 50 -2.744356 2 N dyy
52 -2.755225 2 N dzz 198 2.348783 8 C s
53 -2.251399 2 N dxx 56 -2.249594 2 N dyy
Vector 376 Occ=0.000000D+00 E= 1.271731D+01
MO Center= -5.0D-01, -1.1D+00, -4.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.216192 12 N s 306 5.795442 12 N s
39 4.128416 2 N s 35 3.527847 2 N s
318 -2.751335 12 N dxx 321 -2.762186 12 N dyy
323 -2.752295 12 N dzz 256 2.495951 10 C s
324 -2.289393 12 N dxx 327 -2.286105 12 N dyy
Vector 377 Occ=0.000000D+00 E= 1.779184D+01
MO Center= 1.6D-01, -1.1D+00, 9.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.713085 12 N s 223 -4.390567 9 O s
219 -4.161181 9 O s 364 3.964814 14 O s
43 -3.769618 2 N s 368 3.539464 14 O s
335 3.259852 13 O s 339 3.268719 13 O s
6 -2.832693 1 O s 343 -2.763146 13 O s
Vector 378 Occ=0.000000D+00 E= 1.781223D+01
MO Center= 5.8D-01, -1.8D+00, 5.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.065031 12 N s 223 5.090651 9 O s
219 4.750650 9 O s 364 3.919901 14 O s
335 3.798640 13 O s 368 3.754806 14 O s
339 3.479994 13 O s 43 3.316493 2 N s
372 -3.189822 14 O s 343 -3.011903 13 O s
Vector 379 Occ=0.000000D+00 E= 1.783744D+01
MO Center= -9.4D-02, 1.2D+00, -9.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.111970 2 N s 101 -5.179935 4 C s
6 4.787269 1 O s 10 4.632399 1 O s
159 4.426567 6 C s 223 -4.412132 9 O s
219 -4.052475 9 O s 64 4.020740 3 O s
68 3.874235 3 O s 72 -3.816628 3 O s
Vector 380 Occ=0.000000D+00 E= 1.801335D+01
MO Center= -8.2D-01, 6.5D-01, -8.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.284646 3 O s 14 -5.173173 1 O s
68 -5.144171 3 O s 64 -4.515063 3 O s
10 4.423163 1 O s 343 4.370146 13 O s
372 -3.929453 14 O s 6 3.888925 1 O s
159 -3.875147 6 C s 45 -3.677836 2 N py
Vector 381 Occ=0.000000D+00 E= 1.803497D+01
MO Center= -6.5D-01, -9.2D-01, -1.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.602263 13 O s 372 -5.802530 14 O s
339 -5.191100 13 O s 72 -5.057795 3 O s
368 4.583697 14 O s 14 4.444167 1 O s
335 -4.424508 13 O s 68 4.022709 3 O s
364 3.961034 14 O s 198 -3.898800 8 C s
Vector 382 Occ=0.000000D+00 E= 3.489958D+01
MO Center= 7.1D-01, 6.6D-01, 7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.467385 6 C s 101 4.442658 4 C s
155 4.320739 6 C s 151 3.659729 6 C s
314 -3.522108 12 N s 126 3.364603 5 C s
194 3.301466 8 C s 122 3.158427 5 C s
147 -2.704736 6 C s 43 -2.642272 2 N s
Vector 383 Occ=0.000000D+00 E= 3.563087D+01
MO Center= 2.7D-01, -3.4D-01, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.998146 8 C s 281 -5.012760 11 C s
277 -4.931154 11 C s 252 -3.427543 10 C s
273 3.163592 11 C s 190 2.946936 8 C s
198 -2.730840 8 C s 186 -2.680799 8 C s
211 -2.249703 8 C dyy 208 -2.074100 8 C dxx
Vector 384 Occ=0.000000D+00 E= 3.573068D+01
MO Center= 5.5D-01, 6.2D-01, 5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.030268 8 C s 126 -5.219933 5 C s
198 -4.698775 8 C s 122 -3.888556 5 C s
281 3.261140 11 C s 190 3.063157 8 C s
118 2.951998 5 C s 130 2.960390 5 C s
252 -2.787048 10 C s 159 -2.756807 6 C s
Vector 385 Occ=0.000000D+00 E= 3.586293D+01
MO Center= 8.4D-01, 4.4D-01, 8.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.974950 6 C s 159 -5.572510 6 C s
126 -5.088392 5 C s 252 -4.684093 10 C s
151 3.673977 6 C s 194 -3.375875 8 C s
147 -3.336283 6 C s 248 -3.147626 10 C s
101 2.868936 4 C s 169 -2.663563 6 C dxx
Vector 386 Occ=0.000000D+00 E= 3.613311D+01
MO Center= -1.9D-01, 5.8D-01, -6.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.432072 4 C s 252 -5.106524 10 C s
93 4.827507 4 C s 89 -3.704917 4 C s
43 -3.210954 2 N s 248 -3.223114 10 C s
111 -2.570808 4 C dxx 116 -2.470819 4 C dzz
114 -2.358840 4 C dyy 244 2.343529 10 C s
Vector 387 Occ=0.000000D+00 E= 3.646332D+01
MO Center= 4.7D-03, 3.1D-01, 1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.241072 11 C s 97 -6.826467 4 C s
252 -6.515580 10 C s 126 4.528421 5 C s
248 -3.406918 10 C s 277 3.385387 11 C s
194 3.333398 8 C s 155 -3.182259 6 C s
122 3.069967 5 C s 93 -2.828405 4 C s
Vector 388 Occ=0.000000D+00 E= 5.107748D+01
MO Center= -6.8D-01, 3.0D-01, -6.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.290104 2 N s 310 -5.198942 12 N s
35 4.250910 2 N s 306 -3.522553 12 N s
31 -3.465891 2 N s 198 2.976559 8 C s
302 2.873902 12 N s 256 -2.661905 10 C s
53 -2.116485 2 N dxx 58 -2.099649 2 N dzz
Vector 389 Occ=0.000000D+00 E= 5.116525D+01
MO Center= -5.8D-01, -5.4D-01, -2.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.510816 12 N s 39 5.663655 2 N s
306 4.192170 12 N s 302 -3.471376 12 N s
35 3.446728 2 N s 31 -2.879103 2 N s
256 2.589298 10 C s 327 -2.211654 12 N dyy
324 -2.132823 12 N dxx 329 -2.079614 12 N dzz
Vector 390 Occ=0.000000D+00 E= 6.750427D+01
MO Center= -4.1D-01, -1.5D+00, -2.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.526451 12 N s 368 4.512252 14 O s
43 -3.807250 2 N s 339 3.596273 13 O s
372 -3.596109 14 O s 364 3.362691 14 O s
343 -3.206089 13 O s 223 -2.885830 9 O s
256 -2.802740 10 C s 360 -2.793488 14 O s
Vector 391 Occ=0.000000D+00 E= 6.753673D+01
MO Center= 1.3D+00, -1.4D+00, 7.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.470793 9 O s 314 5.395752 12 N s
219 4.025277 9 O s 43 3.720774 2 N s
198 3.462862 8 C s 215 -3.451777 9 O s
343 -2.964271 13 O s 339 2.914186 13 O s
368 2.495768 14 O s 155 -2.414941 6 C s
Vector 392 Occ=0.000000D+00 E= 6.771966D+01
MO Center= -3.4D-01, 1.1D+00, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.130536 2 N s 101 -5.662201 4 C s
10 4.928914 1 O s 159 4.765086 6 C s
14 -4.126377 1 O s 223 -3.964003 9 O s
72 -3.882585 3 O s 68 3.746614 3 O s
6 3.449425 1 O s 103 -3.280874 4 C py
Vector 393 Occ=0.000000D+00 E= 6.834924D+01
MO Center= -7.3D-01, 3.4D-01, -6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.878202 3 O s 343 5.421337 13 O s
14 -5.271173 1 O s 68 -5.219033 3 O s
372 -4.762809 14 O s 159 -4.730269 6 C s
339 -4.193956 13 O s 10 4.081172 1 O s
45 -3.962620 2 N py 368 3.634923 14 O s
Vector 394 Occ=0.000000D+00 E= 6.846220D+01
MO Center= -6.4D-01, -5.2D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.189245 13 O s 72 -6.303949 3 O s
372 -6.145987 14 O s 14 5.371551 1 O s
339 -5.237376 13 O s 68 4.636360 3 O s
198 -4.441050 8 C s 368 4.390511 14 O s
45 4.145247 2 N py 317 -4.147388 12 N pz
center of mass
--------------
x = -0.01942282 y = -0.03934562 z = -0.03078661
moments of inertia (a.u.)
------------------
3427.378384873815 283.264926303535 -631.198135574744
283.264926303535 1644.668153870342 825.906836841125
-631.198135574744 825.906836841125 3409.127933235887
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.544631 0.027674 0.027674 0.489282
1 0 1 0 1.224266 0.513792 0.513792 0.196683
1 0 0 1 0.831536 0.434183 0.434183 -0.036831
2 2 0 0 -55.870151 -235.243751 -235.243751 414.617350
2 1 1 0 2.683532 69.038579 69.038579 -135.393625
2 1 0 1 -3.058594 -163.217937 -163.217937 323.377280
2 0 2 0 -63.187620 -689.031957 -689.031957 1314.876295
2 0 1 1 8.071591 205.818201 205.818201 -403.564811
2 0 0 2 -56.439419 -240.367958 -240.367958 424.296497
Line search:
step= 1.00 grad=-3.4D-07 hess=-2.5D-07 energy= -714.572685 mode=accept
new step= 1.00 predicted energy= -714.572685
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 13
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.42495654 1.58862047 -2.33037818
2 N 7.0000 -0.90783987 2.11815359 -1.37081749
3 O 8.0000 -0.69143952 3.30421805 -1.22673227
4 C 6.0000 -0.51717498 1.24380857 -0.27617477
5 C 6.0000 0.35751853 1.73781800 0.78437736
6 C 6.0000 1.30543685 0.90938343 1.24652583
7 H 1.0000 2.08652899 1.24889327 1.91331646
8 C 6.0000 1.44413389 -0.50882488 0.79535233
9 O 8.0000 2.37245736 -1.20129811 1.08774346
10 C 6.0000 0.18141838 -1.03881358 0.08947526
11 C 6.0000 -0.56451234 -0.07116008 -0.37069528
12 N 7.0000 -0.34298024 -2.35540940 0.46440599
13 O 8.0000 0.16566298 -2.90813964 1.41098074
14 O 8.0000 -1.25096155 -2.77175850 -0.22169374
15 H 1.0000 0.32110481 2.78957073 1.03954946
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 749.9099365531
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.4892820785 0.1966830876 -0.0368310249
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 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 : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37847E-06
Largest S eigenvalue : 5.53922E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.38D-06 1.65D-06 5.54D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Time after variat. SCF: 5172.8
Time prior to 1st pass: 5172.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250246
Stack Space remaining (MW): 62.26 62256748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -714.5726849545 -1.46D+03 1.60D-06 8.07D-08 5205.1
d= 0,ls=0.0,diis 2 -714.5726848997 5.47D-08 1.16D-06 4.96D-07 5237.5
Total DFT energy = -714.572684899703
One electron energy = -2462.097065234416
Coulomb energy = 1086.685926781565
Exchange-Corr. energy = -89.071482999925
Nuclear repulsion energy = 749.909936553074
Numeric. integr. density = 92.000005209769
Total iterative time = 64.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.928393D+01
MO Center= -6.9D-01, 3.3D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552763 3 O s 60 0.464463 3 O s
72 -0.049942 3 O s 68 0.037854 3 O s
43 0.036891 2 N s 101 -0.034755 4 C s
159 0.031230 6 C s
Vector 2 Occ=2.000000D+00 E=-1.928228D+01
MO Center= -1.4D+00, 1.6D+00, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552756 1 O s 2 0.464502 1 O s
14 -0.041726 1 O s 10 0.036450 1 O s
43 0.032308 2 N s
Vector 3 Occ=2.000000D+00 E=-1.927789D+01
MO Center= 2.4D+00, -1.2D+00, 1.1D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552582 9 O s 215 0.464408 9 O s
223 0.037673 9 O s
Vector 4 Occ=2.000000D+00 E=-1.927785D+01
MO Center= 1.7D-01, -2.9D+00, 1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552595 13 O s 331 0.464345 13 O s
343 -0.047579 13 O s 339 0.037289 13 O s
314 0.036050 12 N s
Vector 5 Occ=2.000000D+00 E=-1.927561D+01
MO Center= -1.3D+00, -2.8D+00, -2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552756 14 O s 360 0.464513 14 O s
372 -0.041689 14 O s 368 0.035699 14 O s
314 0.026655 12 N s
Vector 6 Occ=2.000000D+00 E=-1.467085D+01
MO Center= -9.1D-01, 2.1D+00, -1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559289 2 N s 31 0.459266 2 N s
39 0.043243 2 N s
Vector 7 Occ=2.000000D+00 E=-1.466717D+01
MO Center= -3.4D-01, -2.4D+00, 4.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.559293 12 N s 302 0.459266 12 N s
310 0.042803 12 N s
Vector 8 Occ=2.000000D+00 E=-1.039462D+01
MO Center= 1.4D+00, -5.1D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565139 8 C s 186 0.455170 8 C s
194 0.054962 8 C s 190 0.025057 8 C s
Vector 9 Occ=2.000000D+00 E=-1.035912D+01
MO Center= -5.2D-01, 1.2D+00, -2.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564821 4 C s 89 0.454451 4 C s
97 0.063090 4 C s 93 0.031123 4 C s
Vector 10 Occ=2.000000D+00 E=-1.035375D+01
MO Center= 1.8D-01, -1.0D+00, 8.8D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.564255 10 C s 244 0.454105 10 C s
252 0.053699 10 C s 272 0.031184 11 C s
248 0.030889 10 C s 273 0.025187 11 C s
Vector 11 Occ=2.000000D+00 E=-1.034325D+01
MO Center= -5.6D-01, -7.3D-02, -3.7D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.563836 11 C s 273 0.453878 11 C s
281 0.053856 11 C s 277 0.035564 11 C s
243 -0.031452 10 C s 159 -0.029320 6 C s
244 -0.025281 10 C s
Vector 12 Occ=2.000000D+00 E=-1.032209D+01
MO Center= 3.6D-01, 1.7D+00, 7.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564809 5 C s 118 0.454719 5 C s
126 0.046021 5 C s 122 0.031001 5 C s
198 0.026249 8 C s
Vector 13 Occ=2.000000D+00 E=-1.030775D+01
MO Center= 1.3D+00, 9.1D-01, 1.2D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564795 6 C s 147 0.454769 6 C s
155 0.049060 6 C s 159 -0.037302 6 C s
101 0.029195 4 C s 151 0.028360 6 C s
Vector 14 Occ=2.000000D+00 E=-1.316967D+00
MO Center= -9.8D-01, 2.3D+00, -1.6D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.400563 2 N s 6 0.262926 1 O s
64 0.263666 3 O s 10 0.145631 1 O s
68 0.145287 3 O s 31 -0.140819 2 N s
39 0.123660 2 N s 30 -0.093413 2 N s
2 -0.090213 1 O s 60 -0.090440 3 O s
Vector 15 Occ=2.000000D+00 E=-1.312465D+00
MO Center= -4.3D-01, -2.6D+00, 5.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.402168 12 N s 335 0.267879 13 O s
364 0.260166 14 O s 339 0.144111 13 O s
368 0.141820 14 O s 302 -0.140955 12 N s
310 0.122807 12 N s 301 -0.093510 12 N s
331 -0.091654 13 O s 360 -0.089119 14 O s
Vector 16 Occ=2.000000D+00 E=-1.156761D+00
MO Center= 2.0D+00, -1.0D+00, 9.7D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.472560 9 O s 223 0.298879 9 O s
190 0.222208 8 C s 215 -0.160815 9 O s
214 -0.104353 9 O s 186 -0.097481 8 C s
220 -0.089620 9 O px 194 0.088364 8 C s
191 0.077827 8 C px 364 -0.069002 14 O s
Vector 17 Occ=2.000000D+00 E=-1.139469D+00
MO Center= -1.0D+00, 2.3D+00, -1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.354043 1 O s 64 -0.354997 3 O s
68 -0.242227 3 O s 10 0.239711 1 O s
37 -0.172215 2 N py 2 -0.120109 1 O s
60 0.120543 3 O s 33 -0.118524 2 N py
38 -0.110865 2 N pz 66 0.086722 3 O py
Vector 18 Occ=2.000000D+00 E=-1.134354D+00
MO Center= -4.0D-01, -2.6D+00, 5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.351923 13 O s 364 -0.350688 14 O s
339 0.230264 13 O s 368 -0.227292 14 O s
309 0.163521 12 N pz 307 0.140400 12 N px
331 -0.119026 13 O s 360 0.118570 14 O s
305 0.112835 12 N pz 303 0.096910 12 N px
Vector 19 Occ=2.000000D+00 E=-9.835590D-01
MO Center= -3.7D-02, 4.7D-01, 4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.276304 4 C s 277 0.263694 11 C s
248 0.206990 10 C s 122 0.190723 5 C s
151 0.125605 6 C s 89 -0.099988 4 C s
273 -0.096671 11 C s 190 0.090247 8 C s
223 -0.085895 9 O s 219 -0.082441 9 O s
Vector 20 Occ=2.000000D+00 E=-9.001733D-01
MO Center= -1.5D-01, -2.8D-01, 2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.320069 10 C s 93 -0.208751 4 C s
122 -0.153494 5 C s 308 0.133839 12 N py
364 -0.117628 14 O s 244 -0.114902 10 C s
306 0.114135 12 N s 314 -0.114325 12 N s
335 -0.107065 13 O s 198 0.096646 8 C s
Vector 21 Occ=2.000000D+00 E=-8.630826D-01
MO Center= 4.0D-01, 1.1D+00, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.319311 6 C s 122 0.218823 5 C s
93 -0.166678 4 C s 277 -0.135760 11 C s
35 -0.126014 2 N s 190 0.119998 8 C s
147 -0.117213 6 C s 6 0.115271 1 O s
155 0.111060 6 C s 43 0.105498 2 N s
Vector 22 Occ=2.000000D+00 E=-7.883444D-01
MO Center= -3.0D-01, -3.3D-01, -2.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.256737 11 C s 306 -0.215483 12 N s
250 0.154226 10 C py 335 0.152079 13 O s
35 -0.150069 2 N s 308 -0.142960 12 N py
364 0.137348 14 O s 95 -0.134067 4 C py
339 0.132908 13 O s 314 0.129814 12 N s
Vector 23 Occ=2.000000D+00 E=-7.436835D-01
MO Center= 3.8D-01, 6.9D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.263605 8 C s 122 -0.228490 5 C s
35 0.193000 2 N s 219 -0.147198 9 O s
151 0.136484 6 C s 6 -0.133807 1 O s
223 -0.126309 9 O s 10 -0.114552 1 O s
126 -0.113538 5 C s 64 -0.112740 3 O s
Vector 24 Occ=2.000000D+00 E=-6.737745D-01
MO Center= 2.2D-01, 4.6D-02, 3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.195043 12 N s 248 -0.177655 10 C s
151 0.176640 6 C s 122 -0.171969 5 C s
364 -0.143897 14 O s 256 0.141735 10 C s
368 -0.136976 14 O s 95 -0.134872 4 C py
277 0.131639 11 C s 335 -0.123905 13 O s
Vector 25 Occ=2.000000D+00 E=-6.603098D-01
MO Center= 3.1D-01, 9.0D-02, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.238338 8 C s 277 -0.165653 11 C s
93 0.162317 4 C s 35 -0.154542 2 N s
249 0.146548 10 C px 279 0.135801 11 C py
223 -0.127567 9 O s 219 -0.124427 9 O s
151 -0.121192 6 C s 6 0.119177 1 O s
Vector 26 Occ=2.000000D+00 E=-6.254436D-01
MO Center= -7.1D-01, 1.2D+00, -9.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.217329 3 O s 64 0.201632 3 O s
6 0.191894 1 O s 10 0.188627 1 O s
35 -0.186375 2 N s 38 0.146959 2 N pz
66 0.136271 3 O py 8 -0.130688 1 O py
339 0.128212 13 O s 335 0.126781 13 O s
Vector 27 Occ=2.000000D+00 E=-6.122843D-01
MO Center= -5.2D-01, -1.3D+00, -2.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.202231 14 O s 364 0.196256 14 O s
339 0.148397 13 O s 306 -0.144947 12 N s
367 -0.143373 14 O pz 335 0.139638 13 O s
307 0.132813 12 N px 308 0.131047 12 N py
336 0.129229 13 O px 256 -0.124424 10 C s
Vector 28 Occ=2.000000D+00 E=-6.046792D-01
MO Center= -7.7D-01, 1.5D+00, -1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.273186 2 N px 32 0.172846 2 N px
40 0.167853 2 N px 65 0.149630 3 O px
7 0.147552 1 O px 198 0.133831 8 C s
38 -0.121993 2 N pz 287 0.115325 11 C py
69 0.107961 3 O px 11 0.105973 1 O px
Vector 29 Occ=2.000000D+00 E=-5.991111D-01
MO Center= -3.3D-01, -1.0D+00, 1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.405613 6 C s 101 -0.275538 4 C s
308 -0.190571 12 N py 256 -0.165900 10 C s
252 0.163381 10 C s 103 -0.146011 4 C py
307 0.136751 12 N px 309 -0.133426 12 N pz
36 -0.131928 2 N px 338 -0.125871 13 O pz
Vector 30 Occ=2.000000D+00 E=-5.838085D-01
MO Center= -2.1D-01, 1.7D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.221308 8 C s 309 -0.168242 12 N pz
68 -0.163672 3 O s 10 0.149617 1 O s
37 0.141601 2 N py 130 -0.140476 5 C s
64 -0.139361 3 O s 66 -0.135274 3 O py
6 0.129330 1 O s 339 0.129253 13 O s
Vector 31 Occ=2.000000D+00 E=-5.670554D-01
MO Center= -5.8D-01, -6.8D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.271539 6 C s 339 0.196104 13 O s
101 -0.187057 4 C s 368 -0.187227 14 O s
335 0.167294 13 O s 10 -0.165802 1 O s
364 -0.157369 14 O s 309 -0.150087 12 N pz
68 0.145192 3 O s 66 0.134663 3 O py
Vector 32 Occ=2.000000D+00 E=-5.534405D-01
MO Center= 3.9D-01, -8.1D-02, 4.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.139892 9 O py 124 0.130720 5 C py
307 0.122662 12 N px 159 -0.118038 6 C s
368 0.115140 14 O s 256 0.111538 10 C s
152 0.108846 6 C px 219 -0.108428 9 O s
123 -0.107175 5 C px 10 -0.106513 1 O s
Vector 33 Occ=2.000000D+00 E=-5.493667D-01
MO Center= 8.6D-01, 1.5D-01, 5.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.179885 9 O px 219 0.175278 9 O s
223 0.173297 9 O s 192 0.137389 8 C py
216 0.126097 9 O px 224 0.123067 9 O px
124 -0.118335 5 C py 101 -0.107932 4 C s
66 0.100748 3 O py 190 -0.100920 8 C s
Vector 34 Occ=2.000000D+00 E=-5.101351D-01
MO Center= 1.4D+00, -1.5D-01, 9.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.189993 8 C px 223 -0.169020 9 O s
221 0.166342 9 O py 222 -0.154051 9 O pz
124 -0.127911 5 C py 187 0.124934 8 C px
219 -0.120816 9 O s 154 -0.119431 6 C pz
217 0.115157 9 O py 226 -0.114495 9 O pz
Vector 35 Occ=2.000000D+00 E=-4.906431D-01
MO Center= 1.5D+00, -3.8D-01, 7.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.205221 8 C pz 220 -0.190622 9 O px
222 0.174999 9 O pz 226 0.148308 9 O pz
152 -0.139625 6 C px 224 -0.135830 9 O px
189 0.131796 8 C pz 216 -0.130037 9 O px
197 0.122907 8 C pz 218 0.114748 9 O pz
Vector 36 Occ=2.000000D+00 E=-4.773588D-01
MO Center= 9.2D-01, 1.1D+00, 9.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.166472 7 H s 192 -0.144121 8 C py
389 -0.133390 15 H s 175 0.126735 7 H s
124 -0.123989 5 C py 154 0.119034 6 C pz
256 -0.118443 10 C s 93 0.113790 4 C s
220 -0.109635 9 O px 125 -0.106872 5 C pz
Vector 37 Occ=2.000000D+00 E=-4.289872D-01
MO Center= 3.1D-01, 2.6D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.331464 8 C s 130 -0.216517 5 C s
222 0.185753 9 O pz 101 0.183397 4 C s
94 0.166230 4 C px 159 -0.161561 6 C s
226 0.156118 9 O pz 98 0.154187 4 C px
280 -0.139427 11 C pz 278 0.137079 11 C px
Vector 38 Occ=2.000000D+00 E=-3.771702D-01
MO Center= -4.7D-01, 1.3D+00, -6.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.233759 3 O pz 71 0.214949 3 O pz
63 0.159431 3 O pz 65 0.143388 3 O px
9 0.141562 1 O pz 69 0.130597 3 O px
280 0.120313 11 C pz 97 -0.119630 4 C s
336 0.113239 13 O px 13 0.109898 1 O pz
Vector 39 Occ=2.000000D+00 E=-3.736839D-01
MO Center= 1.0D-01, -1.6D+00, 3.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.246101 14 O py 370 0.220965 14 O py
252 -0.216275 10 C s 256 -0.212381 10 C s
159 0.191964 6 C s 221 -0.174759 9 O py
362 0.168975 14 O py 225 -0.153558 9 O py
257 -0.151160 10 C px 281 0.147736 11 C s
Vector 40 Occ=2.000000D+00 E=-3.711401D-01
MO Center= -7.2D-01, 1.6D+00, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.250562 1 O px 11 0.219290 1 O px
65 -0.220271 3 O px 69 -0.196764 3 O px
67 0.181947 3 O pz 3 0.168777 1 O px
71 0.162450 3 O pz 61 -0.147449 3 O px
63 0.122805 3 O pz 283 0.100433 11 C py
Vector 41 Occ=2.000000D+00 E=-3.645090D-01
MO Center= -4.8D-01, -6.4D-01, -1.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.166017 14 O pz 336 0.160087 13 O px
281 0.159116 11 C s 371 0.147304 14 O pz
340 0.137504 13 O px 159 0.132754 6 C s
337 -0.129809 13 O py 365 -0.129970 14 O px
9 -0.125060 1 O pz 338 -0.117624 13 O pz
Vector 42 Occ=2.000000D+00 E=-3.617837D-01
MO Center= -7.2D-01, -5.1D-01, -5.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.309124 8 C s 8 0.207940 1 O py
130 -0.201005 5 C s 337 0.199998 13 O py
12 0.191131 1 O py 341 0.180613 13 O py
365 0.168834 14 O px 9 -0.157138 1 O pz
13 -0.142810 1 O pz 369 0.143243 14 O px
Vector 43 Occ=2.000000D+00 E=-3.529654D-01
MO Center= -4.6D-01, 2.4D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.235809 3 O pz 71 0.216359 3 O pz
8 0.208636 1 O py 336 -0.205350 13 O px
12 0.180809 1 O py 340 -0.178726 13 O px
63 0.160078 3 O pz 4 0.142471 1 O py
332 -0.139418 13 O px 337 -0.139973 13 O py
Vector 44 Occ=2.000000D+00 E=-3.491982D-01
MO Center= 3.6D-01, -1.4D-01, 2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.185071 9 O py 225 0.163576 9 O py
8 0.140507 1 O py 125 0.139152 5 C pz
154 0.130783 6 C pz 366 0.129940 14 O py
12 0.127677 1 O py 217 0.124758 9 O py
278 0.117119 11 C px 370 0.115283 14 O py
Vector 45 Occ=2.000000D+00 E=-3.405634D-01
MO Center= -4.2D-01, -1.5D+00, 9.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.240394 14 O py 370 0.226502 14 O py
367 -0.194223 14 O pz 371 -0.169907 14 O pz
256 -0.164659 10 C s 362 0.162051 14 O py
257 -0.159815 10 C px 341 -0.133680 13 O py
363 -0.132286 14 O pz 337 -0.128602 13 O py
Vector 46 Occ=2.000000D+00 E=-3.112307D-01
MO Center= 4.6D-01, -6.6D-02, 3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.188435 9 O pz 226 0.167670 9 O pz
94 -0.155108 4 C px 278 -0.149490 11 C px
249 0.134968 10 C px 218 0.127308 9 O pz
98 -0.124031 4 C px 282 -0.119522 11 C px
96 0.115866 4 C pz 100 0.111523 4 C pz
Vector 47 Occ=0.000000D+00 E=-1.927928D-01
MO Center= 8.0D-02, 2.9D-02, 1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.261115 6 C s 314 -0.234608 12 N s
278 -0.196551 11 C px 101 -0.191255 4 C s
281 0.190158 11 C s 282 -0.189235 11 C px
198 -0.162104 8 C s 280 -0.150238 11 C pz
43 -0.141759 2 N s 284 -0.137435 11 C pz
Vector 48 Occ=0.000000D+00 E=-1.175114D-01
MO Center= -6.2D-01, 6.1D-01, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.349068 6 C s 40 -0.266518 2 N px
36 -0.242909 2 N px 257 -0.241289 10 C px
256 -0.235526 10 C s 11 0.197462 1 O px
69 0.198061 3 O px 284 -0.190378 11 C pz
198 0.185858 8 C s 65 0.177438 3 O px
Vector 49 Occ=0.000000D+00 E=-1.126031D-01
MO Center= 1.9D-01, -6.0D-01, 4.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.492950 8 C s 256 -0.396776 10 C s
159 0.374715 6 C s 130 -0.301048 5 C s
257 -0.233253 10 C px 131 -0.206263 5 C px
259 -0.203995 10 C pz 197 -0.195466 8 C pz
252 -0.190270 10 C s 129 0.170873 5 C pz
Vector 50 Occ=0.000000D+00 E=-4.519402D-02
MO Center= 6.8D-02, -5.1D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.279125 10 C pz 131 0.276458 5 C px
259 -0.272056 10 C pz 43 0.236737 2 N s
133 -0.236549 5 C pz 159 0.228886 6 C s
162 0.223286 6 C pz 127 0.221574 5 C px
311 -0.216771 12 N px 104 0.214155 4 C pz
Vector 51 Occ=0.000000D+00 E=-3.564480D-02
MO Center= 3.9D-01, 6.2D-01, 2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.382392 8 C s 101 1.054199 4 C s
159 -0.969774 6 C s 130 -0.889107 5 C s
102 0.720547 4 C px 259 -0.683481 10 C pz
256 -0.647611 10 C s 314 0.618379 12 N s
257 -0.469542 10 C px 178 0.454787 7 H s
Vector 52 Occ=0.000000D+00 E=-1.050252D-02
MO Center= 1.0D+00, 2.3D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.368297 15 H s 178 1.964561 7 H s
132 -1.758707 5 C py 43 -1.379705 2 N s
160 -1.043788 6 C px 104 -0.973932 4 C pz
103 0.939843 4 C py 162 -0.929769 6 C pz
102 -0.782296 4 C px 130 -0.691294 5 C s
Vector 53 Occ=0.000000D+00 E= 1.507820D-02
MO Center= 6.1D-01, 7.6D-01, 5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.509946 2 N s 101 -2.427817 4 C s
103 -2.415310 4 C py 314 2.193730 12 N s
178 2.109801 7 H s 130 -1.916887 5 C s
104 1.342296 4 C pz 285 -1.263148 11 C s
257 1.118950 10 C px 72 -1.109250 3 O s
Vector 54 Occ=0.000000D+00 E= 1.682491D-02
MO Center= 8.7D-01, 8.6D-01, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.319168 6 C s 101 -3.801656 4 C s
391 -2.958085 15 H s 178 2.838635 7 H s
103 -2.794786 4 C py 132 2.780778 5 C py
314 -2.112249 12 N s 160 -2.029452 6 C px
162 -1.902138 6 C pz 43 1.873116 2 N s
Vector 55 Occ=0.000000D+00 E= 2.616650D-02
MO Center= 6.4D-01, 1.1D+00, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -3.568227 15 H s 178 3.453240 7 H s
159 3.113975 6 C s 132 2.686645 5 C py
256 -2.538195 10 C s 257 -2.374918 10 C px
198 2.344483 8 C s 160 -2.229415 6 C px
43 -1.530014 2 N s 161 -1.501503 6 C py
Vector 56 Occ=0.000000D+00 E= 3.848454D-02
MO Center= 3.4D-01, 8.4D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.562001 5 C pz 161 -1.412629 6 C py
101 1.291509 4 C s 199 -1.295283 8 C px
256 -1.235697 10 C s 257 -1.156293 10 C px
198 1.093947 8 C s 14 0.950880 1 O s
72 0.845412 3 O s 372 -0.780370 14 O s
Vector 57 Occ=0.000000D+00 E= 5.408010D-02
MO Center= 3.7D-02, -2.1D-01, 3.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.096566 8 C s 130 -9.023794 5 C s
258 -4.760551 10 C py 256 -3.502151 10 C s
103 -3.405759 4 C py 104 3.328740 4 C pz
287 3.308057 11 C py 43 3.190997 2 N s
161 2.982990 6 C py 102 2.741316 4 C px
Vector 58 Occ=0.000000D+00 E= 5.524014D-02
MO Center= -6.1D-01, 2.2D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.170406 6 C s 178 -2.396775 7 H s
43 -2.207387 2 N s 14 2.000316 1 O s
101 -1.967293 4 C s 391 1.936694 15 H s
161 1.640751 6 C py 199 1.581521 8 C px
314 -1.587945 12 N s 131 -1.548773 5 C px
Vector 59 Occ=0.000000D+00 E= 6.500793D-02
MO Center= 1.5D+00, 3.3D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.576372 4 C s 159 -10.165356 6 C s
198 7.684301 8 C s 133 4.054479 5 C pz
104 3.871859 4 C pz 131 3.849819 5 C px
199 -3.630977 8 C px 102 3.523430 4 C px
314 -3.173183 12 N s 130 -3.123827 5 C s
Vector 60 Occ=0.000000D+00 E= 7.123080D-02
MO Center= 3.7D-01, 4.3D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.371430 8 C s 256 -7.315000 10 C s
130 -6.855217 5 C s 259 -5.005058 10 C pz
257 -4.447462 10 C px 287 3.773324 11 C py
101 3.481002 4 C s 199 -2.801847 8 C px
285 -2.565420 11 C s 102 2.502136 4 C px
Vector 61 Occ=0.000000D+00 E= 7.935211D-02
MO Center= 4.5D-01, 6.4D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.456790 6 C s 43 3.252050 2 N s
256 2.791182 10 C s 161 2.366424 6 C py
201 2.332289 8 C pz 200 2.101758 8 C py
257 2.071654 10 C px 102 2.058076 4 C px
72 -1.835728 3 O s 14 -1.788796 1 O s
Vector 62 Occ=0.000000D+00 E= 9.867831D-02
MO Center= 1.8D-01, 1.1D+00, 5.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.300925 6 C s 132 6.384678 5 C py
391 -5.956007 15 H s 257 -4.648631 10 C px
314 -4.361494 12 N s 287 3.742985 11 C py
201 -3.206783 8 C pz 160 2.993493 6 C px
199 -2.988414 8 C px 286 2.945766 11 C px
Vector 63 Occ=0.000000D+00 E= 1.003100D-01
MO Center= 9.5D-01, 1.0D+00, 6.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.302928 6 C s 256 -8.073948 10 C s
200 -6.357541 8 C py 257 -5.983092 10 C px
178 5.216312 7 H s 104 -4.122621 4 C pz
259 -4.111305 10 C pz 43 -3.935427 2 N s
162 -3.822299 6 C pz 287 3.639743 11 C py
Vector 64 Occ=0.000000D+00 E= 1.030312D-01
MO Center= 1.0D+00, 6.8D-01, 7.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.648564 4 C s 178 -3.354034 7 H s
198 3.283805 8 C s 133 2.995972 5 C pz
131 2.768687 5 C px 200 -2.686108 8 C py
391 -2.423431 15 H s 287 2.055094 11 C py
227 -1.933933 9 O s 259 1.702068 10 C pz
Vector 65 Occ=0.000000D+00 E= 1.124886D-01
MO Center= -9.8D-02, -4.3D-01, 8.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.650722 6 C s 101 -8.348440 4 C s
198 -7.032385 8 C s 103 -5.072003 4 C py
43 4.601196 2 N s 102 -3.871057 4 C px
130 3.853079 5 C s 200 -3.603086 8 C py
372 3.249976 14 O s 133 -3.142930 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.192964D-01
MO Center= 6.0D-01, 5.6D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.500128 8 C s 256 -11.448533 10 C s
259 -8.509863 10 C pz 314 7.570101 12 N s
257 -6.990687 10 C px 133 5.559831 5 C pz
162 -5.278055 6 C pz 287 5.178566 11 C py
199 -5.145627 8 C px 200 -5.134634 8 C py
Vector 67 Occ=0.000000D+00 E= 1.221016D-01
MO Center= 3.5D-01, 4.0D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.104355 10 C px 256 3.922094 10 C s
178 -3.795418 7 H s 132 -3.527242 5 C py
259 3.502074 10 C pz 200 2.990828 8 C py
314 -2.981403 12 N s 161 2.958351 6 C py
288 -2.811478 11 C pz 343 2.644156 13 O s
Vector 68 Occ=0.000000D+00 E= 1.248309D-01
MO Center= 3.2D-02, 4.0D-01, 1.5D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.304575 4 C s 198 8.962343 8 C s
256 -7.923954 10 C s 259 -7.135715 10 C pz
103 5.161721 4 C py 102 5.117239 4 C px
131 4.966729 5 C px 200 -4.502073 8 C py
130 -4.157653 5 C s 257 -4.049869 10 C px
Vector 69 Occ=0.000000D+00 E= 1.300228D-01
MO Center= 3.8D-01, 4.2D-01, 6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -18.023110 8 C s 159 17.283631 6 C s
101 -14.838658 4 C s 130 12.784518 5 C s
103 -8.771367 4 C py 43 8.610965 2 N s
314 -7.029893 12 N s 258 -5.166261 10 C py
133 -4.586903 5 C pz 131 -4.368759 5 C px
Vector 70 Occ=0.000000D+00 E= 1.332676D-01
MO Center= 8.4D-01, 1.7D+00, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.883952 6 C s 132 11.856681 5 C py
101 -10.276921 4 C s 391 -9.199264 15 H s
160 -8.784125 6 C px 178 8.109692 7 H s
102 -5.761634 4 C px 256 -5.523012 10 C s
198 5.349930 8 C s 257 -5.201008 10 C px
Vector 71 Occ=0.000000D+00 E= 1.347955D-01
MO Center= 2.3D-01, 3.9D-02, 3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 6.097142 6 C py 130 -4.707643 5 C s
198 4.692578 8 C s 43 4.357129 2 N s
160 -3.497037 6 C px 201 3.501692 8 C pz
199 3.474509 8 C px 286 3.279566 11 C px
101 -3.070060 4 C s 72 -2.986465 3 O s
Vector 72 Occ=0.000000D+00 E= 1.456224D-01
MO Center= 1.5D-01, 2.3D-01, 7.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.530025 6 C s 256 -15.330850 10 C s
101 -14.454324 4 C s 198 8.117019 8 C s
314 6.957237 12 N s 257 -6.793521 10 C px
200 -6.584691 8 C py 130 -5.996653 5 C s
131 -5.418951 5 C px 285 -4.927234 11 C s
Vector 73 Occ=0.000000D+00 E= 1.545518D-01
MO Center= 2.2D-01, 6.5D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.200963 6 C s 256 -16.878567 10 C s
198 15.369404 8 C s 200 -10.891512 8 C py
257 -9.195248 10 C px 199 -8.791126 8 C px
130 -7.281346 5 C s 201 -6.705919 8 C pz
131 -5.651684 5 C px 101 -5.103307 4 C s
Vector 74 Occ=0.000000D+00 E= 1.603892D-01
MO Center= 2.6D-01, 4.3D-01, -4.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.332635 6 C s 200 -9.974729 8 C py
256 -9.245402 10 C s 257 -8.872670 10 C px
201 -7.592213 8 C pz 72 6.003432 3 O s
45 -5.315337 2 N py 161 -5.244429 6 C py
104 5.021086 4 C pz 130 4.127194 5 C s
Vector 75 Occ=0.000000D+00 E= 1.645886D-01
MO Center= 1.8D-02, -3.7D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.531589 10 C s 159 -9.951118 6 C s
198 -9.061231 8 C s 199 8.630509 8 C px
200 8.336438 8 C py 43 -7.147828 2 N s
314 -6.908054 12 N s 285 6.187421 11 C s
372 5.619267 14 O s 161 5.376673 6 C py
Vector 76 Occ=0.000000D+00 E= 1.696566D-01
MO Center= -2.0D-01, 5.5D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.352944 4 C s 43 19.099473 2 N s
257 17.379069 10 C px 103 -17.070696 4 C py
198 -15.512505 8 C s 256 13.563438 10 C s
259 11.255875 10 C pz 133 -10.906866 5 C pz
131 -10.295297 5 C px 200 9.450201 8 C py
Vector 77 Occ=0.000000D+00 E= 1.759761D-01
MO Center= -1.5D-01, -1.3D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.165013 6 C s 101 -17.892897 4 C s
104 -12.633226 4 C pz 314 -12.571734 12 N s
131 -12.381118 5 C px 43 -9.682917 2 N s
133 -8.966111 5 C pz 160 -7.902073 6 C px
161 7.213758 6 C py 258 -6.183937 10 C py
Vector 78 Occ=0.000000D+00 E= 1.833059D-01
MO Center= -3.6D-01, -7.3D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 49.301976 8 C s 130 -33.916737 5 C s
256 -18.059569 10 C s 257 -12.835253 10 C px
104 12.526904 4 C pz 43 11.963759 2 N s
259 -11.318686 10 C pz 101 9.615937 4 C s
287 8.521643 11 C py 285 -8.463202 11 C s
Vector 79 Occ=0.000000D+00 E= 1.867834D-01
MO Center= 1.5D-01, -5.4D-02, -2.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.127608 8 C s 130 -23.810529 5 C s
314 -15.728906 12 N s 101 13.848727 4 C s
258 -13.418409 10 C py 159 -12.512868 6 C s
287 9.819222 11 C py 257 -8.070507 10 C px
104 6.771606 4 C pz 343 6.433175 13 O s
Vector 80 Occ=0.000000D+00 E= 1.925952D-01
MO Center= 3.5D-01, 2.8D-01, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 63.879286 6 C s 101 -48.847474 4 C s
131 -24.605254 5 C px 103 -20.328226 4 C py
104 -19.777238 4 C pz 133 -16.390620 5 C pz
161 15.431928 6 C py 160 -14.868974 6 C px
256 -14.195332 10 C s 130 -14.034033 5 C s
Vector 81 Occ=0.000000D+00 E= 1.991416D-01
MO Center= 3.0D-02, 3.8D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.923503 8 C s 130 -20.446003 5 C s
161 18.535221 6 C py 101 -15.417798 4 C s
159 14.670805 6 C s 133 -13.802142 5 C pz
131 -13.665172 5 C px 160 -10.424988 6 C px
200 9.185688 8 C py 103 -7.473605 4 C py
Vector 82 Occ=0.000000D+00 E= 2.005798D-01
MO Center= 1.2D-01, 5.7D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 38.139429 6 C s 198 29.260768 8 C s
130 -18.325895 5 C s 101 -16.745935 4 C s
256 -16.360405 10 C s 257 -13.976173 10 C px
131 -12.855605 5 C px 161 9.425602 6 C py
133 -9.166796 5 C pz 259 -8.877324 10 C pz
Vector 83 Occ=0.000000D+00 E= 2.058143D-01
MO Center= 9.4D-01, 2.3D-02, 4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 39.909064 6 C py 198 30.864361 8 C s
130 -30.655702 5 C s 200 28.160339 8 C py
256 27.360492 10 C s 257 22.272612 10 C px
131 -19.398590 5 C px 159 -17.868479 6 C s
133 -17.497990 5 C pz 160 -17.476258 6 C px
Vector 84 Occ=0.000000D+00 E= 2.099007D-01
MO Center= -7.5D-01, 3.5D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.899668 8 C s 130 -18.034680 5 C s
161 14.728386 6 C py 131 -10.849191 5 C px
43 10.713464 2 N s 200 7.839705 8 C py
101 -7.226101 4 C s 201 6.597083 8 C pz
259 -6.226020 10 C pz 160 -5.573317 6 C px
Vector 85 Occ=0.000000D+00 E= 2.208800D-01
MO Center= 5.3D-02, -9.3D-01, 9.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 21.452172 10 C s 257 16.361724 10 C px
259 13.589100 10 C pz 314 -11.842332 12 N s
161 11.629659 6 C py 200 10.882796 8 C py
103 -8.516987 4 C py 343 8.100318 13 O s
315 -7.639364 12 N px 159 -7.071281 6 C s
Vector 86 Occ=0.000000D+00 E= 2.336365D-01
MO Center= -2.3D-01, -1.2D-02, 5.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 36.849995 6 C s 101 -21.421325 4 C s
256 -14.048518 10 C s 198 -13.042136 8 C s
130 11.001940 5 C s 257 -9.957431 10 C px
200 -9.810721 8 C py 161 -9.536746 6 C py
102 -8.891653 4 C px 104 -8.083209 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.445955D-01
MO Center= -6.6D-01, 4.4D-01, -1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 18.507488 10 C s 161 16.813301 6 C py
131 -13.228767 5 C px 133 -13.230201 5 C pz
257 12.676213 10 C px 287 -12.561518 11 C py
200 12.105965 8 C py 101 -11.803067 4 C s
314 -10.559769 12 N s 199 7.752305 8 C px
Vector 88 Occ=0.000000D+00 E= 2.461002D-01
MO Center= 1.0D-02, 1.0D+00, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -34.628226 6 C s 101 33.481579 4 C s
43 -16.513534 2 N s 131 14.153497 5 C px
133 13.485651 5 C pz 103 11.550012 4 C py
161 -10.138650 6 C py 102 8.011386 4 C px
160 8.029614 6 C px 287 7.353040 11 C py
Vector 89 Occ=0.000000D+00 E= 2.516192D-01
MO Center= -2.2D-01, -1.2D-01, -8.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 40.239330 6 C s 256 -27.160657 10 C s
101 -17.919178 4 C s 198 17.659514 8 C s
257 -16.194062 10 C px 200 -11.758020 8 C py
287 9.732012 11 C py 130 -9.561212 5 C s
132 9.546718 5 C py 259 -8.506083 10 C pz
Vector 90 Occ=0.000000D+00 E= 2.588019D-01
MO Center= -2.4D-01, 1.2D+00, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.336204 12 N s 132 -10.087593 5 C py
256 -9.961657 10 C s 159 9.474582 6 C s
101 -8.407486 4 C s 391 7.981454 15 H s
43 6.881654 2 N s 198 -6.287197 8 C s
285 -6.032856 11 C s 259 -5.818722 10 C pz
Vector 91 Occ=0.000000D+00 E= 2.672749D-01
MO Center= 1.6D+00, -8.1D-01, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.439509 8 C s 159 16.208556 6 C s
130 -14.997047 5 C s 101 -11.954597 4 C s
161 10.330687 6 C py 131 -10.181841 5 C px
133 -6.837199 5 C pz 259 -6.558552 10 C pz
317 6.394022 12 N pz 256 -6.276657 10 C s
Vector 92 Occ=0.000000D+00 E= 2.761697D-01
MO Center= -3.4D-01, 4.3D-01, -4.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -18.270456 10 C px 256 -17.690396 10 C s
101 17.215747 4 C s 161 -16.064800 6 C py
200 -15.333251 8 C py 133 14.840207 5 C pz
103 12.952564 4 C py 131 12.534597 5 C px
259 -11.319574 10 C pz 199 -9.165799 8 C px
Vector 93 Occ=0.000000D+00 E= 2.833668D-01
MO Center= 4.9D-02, 5.6D-01, -1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.622471 10 C s 161 14.659874 6 C py
259 14.026777 10 C pz 314 -13.828291 12 N s
131 -11.996122 5 C px 103 -11.390249 4 C py
133 -9.812226 5 C pz 200 8.949556 8 C py
258 -8.376818 10 C py 285 7.572573 11 C s
Vector 94 Occ=0.000000D+00 E= 2.899489D-01
MO Center= 6.4D-01, -4.7D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 13.848984 8 C py 160 -11.963536 6 C px
103 -9.129058 4 C py 130 -7.846323 5 C s
258 -7.309033 10 C py 101 -7.093177 4 C s
257 6.636429 10 C px 256 6.551636 10 C s
43 6.393973 2 N s 132 6.061583 5 C py
Vector 95 Occ=0.000000D+00 E= 2.935397D-01
MO Center= -1.1D-01, 3.0D-01, 6.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 24.305073 6 C py 130 -16.326956 5 C s
133 -15.114042 5 C pz 256 14.542835 10 C s
200 14.370622 8 C py 198 13.335269 8 C s
131 -13.002580 5 C px 160 -11.435191 6 C px
257 10.616501 10 C px 101 -10.030882 4 C s
Vector 96 Occ=0.000000D+00 E= 2.967164D-01
MO Center= 3.8D-01, -2.3D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.065814 4 C pz 159 -8.725408 6 C s
101 5.911691 4 C s 43 5.133938 2 N s
160 4.960725 6 C px 162 4.956959 6 C pz
257 4.981287 10 C px 46 -4.657451 2 N pz
314 4.238782 12 N s 131 4.073731 5 C px
Vector 97 Occ=0.000000D+00 E= 3.007278D-01
MO Center= -5.4D-02, 6.5D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.010747 12 N s 159 6.931384 6 C s
198 -6.749240 8 C s 287 6.246376 11 C py
256 -6.121943 10 C s 130 5.815323 5 C s
200 -4.957491 8 C py 101 -4.589351 4 C s
43 -4.472796 2 N s 103 -4.024487 4 C py
Vector 98 Occ=0.000000D+00 E= 3.057085D-01
MO Center= -7.1D-01, 5.1D-01, -6.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 27.607050 8 C s 101 23.216454 4 C s
159 -20.414291 6 C s 103 14.819055 4 C py
130 -14.139418 5 C s 102 11.365154 4 C px
45 -10.062967 2 N py 257 -8.818216 10 C px
72 8.150975 3 O s 44 -7.980894 2 N px
Vector 99 Occ=0.000000D+00 E= 3.112322D-01
MO Center= -1.6D-01, -3.4D-01, 3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.356880 8 C s 130 -19.137197 5 C s
161 13.673023 6 C py 314 10.030889 12 N s
102 9.832885 4 C px 43 -8.675803 2 N s
159 -8.645609 6 C s 200 8.602701 8 C py
131 -7.121463 5 C px 101 6.994001 4 C s
Vector 100 Occ=0.000000D+00 E= 3.184580D-01
MO Center= 1.0D-01, 4.9D-02, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.222790 4 C s 159 -39.319843 6 C s
131 21.175888 5 C px 104 16.830821 4 C pz
161 -16.827975 6 C py 133 15.894591 5 C pz
103 11.646109 4 C py 160 10.432627 6 C px
287 8.513145 11 C py 257 -8.243338 10 C px
Vector 101 Occ=0.000000D+00 E= 3.275878D-01
MO Center= 5.8D-01, -6.8D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.377063 8 C s 159 27.307490 6 C s
130 -22.588677 5 C s 101 -16.183132 4 C s
256 -14.830092 10 C s 160 -12.924261 6 C px
161 11.516301 6 C py 131 -11.191811 5 C px
132 10.550590 5 C py 257 -9.222725 10 C px
Vector 102 Occ=0.000000D+00 E= 3.361781D-01
MO Center= 5.1D-01, -9.6D-02, -4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.218463 6 C s 101 -12.381178 4 C s
198 12.442997 8 C s 130 -10.605736 5 C s
131 -10.567764 5 C px 161 8.106144 6 C py
103 -7.735554 4 C py 133 -6.619309 5 C pz
104 -6.487672 4 C pz 259 -6.180013 10 C pz
Vector 103 Occ=0.000000D+00 E= 3.389517D-01
MO Center= 2.2D-02, 7.9D-01, 5.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.985633 6 C s 287 -8.271800 11 C py
45 -8.199176 2 N py 101 -8.162521 4 C s
288 6.871370 11 C pz 103 6.181352 4 C py
132 6.047194 5 C py 161 -5.867233 6 C py
259 -5.734488 10 C pz 130 5.668163 5 C s
Vector 104 Occ=0.000000D+00 E= 3.396586D-01
MO Center= 1.1D+00, -8.9D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.049971 6 C s 259 -8.205303 10 C pz
104 -7.997353 4 C pz 101 -7.845193 4 C s
288 7.846820 11 C pz 201 7.446653 8 C pz
317 6.200633 12 N pz 199 5.737864 8 C px
161 5.110976 6 C py 198 -5.091916 8 C s
Vector 105 Occ=0.000000D+00 E= 3.497139D-01
MO Center= -1.6D-01, -5.1D-01, 7.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 44.609856 6 C s 101 -25.517508 4 C s
256 -15.559178 10 C s 257 -15.445182 10 C px
103 -10.498026 4 C py 131 -10.448065 5 C px
132 10.235553 5 C py 102 -9.463555 4 C px
104 -9.264011 4 C pz 315 8.759143 12 N px
Vector 106 Occ=0.000000D+00 E= 3.562432D-01
MO Center= 1.4D-02, -1.7D+00, 5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.618259 6 C s 101 -17.772809 4 C s
257 -15.988819 10 C px 256 -14.392826 10 C s
198 13.986310 8 C s 104 -11.341520 4 C pz
130 -10.972835 5 C s 131 -8.222808 5 C px
259 -8.003447 10 C pz 288 7.950736 11 C pz
Vector 107 Occ=0.000000D+00 E= 3.624593D-01
MO Center= -4.0D-02, -6.6D-01, -6.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 32.147817 10 C s 257 25.361752 10 C px
200 21.277539 8 C py 259 20.012672 10 C pz
198 -19.238230 8 C s 103 -17.752118 4 C py
101 -14.253777 4 C s 161 14.026816 6 C py
199 13.369582 8 C px 201 10.985380 8 C pz
Vector 108 Occ=0.000000D+00 E= 3.768987D-01
MO Center= 1.8D-01, 7.2D-01, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -13.975347 10 C s 43 13.873263 2 N s
101 11.812776 4 C s 257 -11.575308 10 C px
161 -11.373670 6 C py 200 -10.348967 8 C py
201 -7.860030 8 C pz 104 7.787031 4 C pz
133 7.753794 5 C pz 131 7.692408 5 C px
Vector 109 Occ=0.000000D+00 E= 3.807628D-01
MO Center= 2.0D-01, -9.5D-01, 3.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.710187 8 C s 101 21.103384 4 C s
256 -15.245835 10 C s 159 -13.196007 6 C s
130 -11.991206 5 C s 257 -11.818237 10 C px
104 11.731312 4 C pz 133 10.790968 5 C pz
131 9.640099 5 C px 102 9.024811 4 C px
Vector 110 Occ=0.000000D+00 E= 3.853889D-01
MO Center= -3.3D-02, -8.7D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -25.533144 12 N s 198 24.396770 8 C s
130 -17.526229 5 C s 43 17.424500 2 N s
200 15.754687 8 C py 372 11.138822 14 O s
258 -10.483714 10 C py 161 10.289892 6 C py
159 -9.933247 6 C s 132 9.446564 5 C py
Vector 111 Occ=0.000000D+00 E= 3.871168D-01
MO Center= -2.3D-01, -4.1D-01, -4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.058825 4 C s 161 -13.295964 6 C py
131 11.606704 5 C px 133 10.575009 5 C pz
256 -10.475624 10 C s 200 -8.887953 8 C py
159 -8.632000 6 C s 199 -7.655973 8 C px
103 7.603976 4 C py 257 -7.445686 10 C px
Vector 112 Occ=0.000000D+00 E= 3.950943D-01
MO Center= 2.9D-01, -4.7D-02, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 23.003666 12 N s 198 20.400826 8 C s
130 -14.742098 5 C s 256 -11.590936 10 C s
259 -11.492916 10 C pz 343 -11.398857 13 O s
258 6.054892 10 C py 199 -5.575196 8 C px
317 5.231099 12 N pz 287 5.032232 11 C py
Vector 113 Occ=0.000000D+00 E= 4.021343D-01
MO Center= -3.4D-01, 8.3D-01, -3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.703210 2 N s 101 -14.434560 4 C s
14 -11.373746 1 O s 133 -9.031581 5 C pz
161 8.802334 6 C py 159 7.727269 6 C s
314 7.498916 12 N s 131 -7.423448 5 C px
287 -7.279028 11 C py 258 6.310493 10 C py
Vector 114 Occ=0.000000D+00 E= 4.163401D-01
MO Center= 1.4D-01, 6.5D-01, -1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 45.586394 6 C s 43 29.073744 2 N s
101 -28.260389 4 C s 256 -27.219133 10 C s
314 26.247904 12 N s 200 -14.652660 8 C py
72 -11.707793 3 O s 259 -11.339425 10 C pz
103 -10.044896 4 C py 257 -9.425651 10 C px
Vector 115 Occ=0.000000D+00 E= 4.274777D-01
MO Center= 3.3D-01, 5.6D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.872678 6 C s 256 -10.673429 10 C s
101 -9.054816 4 C s 194 -8.008465 8 C s
257 -7.745709 10 C px 372 7.709891 14 O s
200 -6.287855 8 C py 72 -4.957759 3 O s
315 4.713079 12 N px 343 -4.439084 13 O s
Vector 116 Occ=0.000000D+00 E= 4.326758D-01
MO Center= 1.6D-01, -4.5D-01, 6.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.783251 6 C s 101 -18.426996 4 C s
131 -11.556596 5 C px 281 -9.663326 11 C s
103 -8.591745 4 C py 133 -8.532457 5 C pz
256 -8.180937 10 C s 198 7.587526 8 C s
372 -7.474374 14 O s 161 6.763763 6 C py
Vector 117 Occ=0.000000D+00 E= 4.423706D-01
MO Center= 1.3D-01, 5.4D-01, 5.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.842247 6 C s 198 7.738653 8 C s
281 7.695484 11 C s 126 7.095121 5 C s
155 -5.857798 6 C s 101 -5.243462 4 C s
343 4.488805 13 O s 288 4.292111 11 C pz
104 -4.171088 4 C pz 259 -4.054352 10 C pz
Vector 118 Occ=0.000000D+00 E= 4.712588D-01
MO Center= 4.0D-01, 6.6D-01, 4.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.658155 2 N s 252 13.660424 10 C s
256 11.370484 10 C s 198 -10.925345 8 C s
97 -9.208389 4 C s 257 9.023014 10 C px
14 -8.110110 1 O s 200 8.025007 8 C py
199 7.166922 8 C px 126 -6.556956 5 C s
Vector 119 Occ=0.000000D+00 E= 4.840510D-01
MO Center= -4.5D-02, 1.1D+00, -2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.795664 3 O s 14 -13.713305 1 O s
45 -12.057214 2 N py 198 10.827545 8 C s
101 9.953580 4 C s 103 9.302798 4 C py
314 -9.049759 12 N s 257 -8.600072 10 C px
46 -7.758264 2 N pz 252 -7.330943 10 C s
Vector 120 Occ=0.000000D+00 E= 4.891697D-01
MO Center= -1.6D-01, -2.7D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 18.245761 13 O s 159 -14.413110 6 C s
72 12.301701 3 O s 314 -12.169489 12 N s
317 -10.580209 12 N pz 372 -10.598236 14 O s
315 -10.252190 12 N px 43 -9.613039 2 N s
101 8.320144 4 C s 256 8.142513 10 C s
Vector 121 Occ=0.000000D+00 E= 5.010866D-01
MO Center= -1.9D-02, 6.9D-01, 4.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.245133 3 O s 45 -13.728656 2 N py
343 -13.550878 13 O s 103 13.156724 4 C py
14 -12.006562 1 O s 101 9.881726 4 C s
259 -9.569007 10 C pz 256 -9.451545 10 C s
372 9.466864 14 O s 317 8.853787 12 N pz
Vector 122 Occ=0.000000D+00 E= 5.042550D-01
MO Center= 2.0D-01, -8.1D-02, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.767310 6 C s 161 -8.262645 6 C py
198 -8.165075 8 C s 314 7.990514 12 N s
256 -7.916058 10 C s 372 -7.860267 14 O s
101 -6.370662 4 C s 43 5.819752 2 N s
200 -5.449621 8 C py 72 -5.323153 3 O s
Vector 123 Occ=0.000000D+00 E= 5.143796D-01
MO Center= -4.5D-01, -3.3D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.708393 6 C s 198 16.580744 8 C s
372 15.923058 14 O s 130 -14.019270 5 C s
101 -12.972464 4 C s 256 -11.460980 10 C s
131 -9.833117 5 C px 257 -9.325435 10 C px
317 9.232591 12 N pz 314 -9.124288 12 N s
Vector 124 Occ=0.000000D+00 E= 5.172553D-01
MO Center= 2.4D-01, 8.6D-01, 3.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.935782 6 C s 103 11.200438 4 C py
72 10.937912 3 O s 45 -10.000003 2 N py
101 9.837152 4 C s 343 -9.059042 13 O s
314 8.218446 12 N s 198 7.753377 8 C s
14 -7.713525 1 O s 259 -7.742178 10 C pz
Vector 125 Occ=0.000000D+00 E= 5.378349D-01
MO Center= 5.7D-03, 2.4D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.620486 10 C s 257 18.281240 10 C px
198 -16.743609 8 C s 159 -13.994919 6 C s
259 12.752353 10 C pz 343 10.661205 13 O s
126 -10.096757 5 C s 200 9.961224 8 C py
161 9.579410 6 C py 281 8.279126 11 C s
Vector 126 Occ=0.000000D+00 E= 5.406417D-01
MO Center= -2.9D-01, 9.3D-02, -1.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.449389 8 C s 159 -14.654356 6 C s
130 -12.921198 5 C s 14 -11.678930 1 O s
101 11.179262 4 C s 45 -10.351171 2 N py
281 9.575672 11 C s 155 9.482764 6 C s
43 9.019975 2 N s 72 7.669731 3 O s
Vector 127 Occ=0.000000D+00 E= 5.448479D-01
MO Center= 1.9D-01, 3.0D-01, 1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.793446 2 N s 72 -8.966549 3 O s
198 -8.630345 8 C s 103 -7.042693 4 C py
101 -6.384471 4 C s 372 -6.416374 14 O s
314 6.100299 12 N s 159 5.659010 6 C s
252 -5.647306 10 C s 130 5.462011 5 C s
Vector 128 Occ=0.000000D+00 E= 5.563310D-01
MO Center= 3.4D-01, 4.8D-01, 2.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.016789 6 C s 97 11.633245 4 C s
43 -9.980577 2 N s 256 -8.948072 10 C s
161 -8.640277 6 C py 126 -8.447242 5 C s
257 -8.299179 10 C px 372 8.311845 14 O s
252 7.899064 10 C s 200 -6.590814 8 C py
Vector 129 Occ=0.000000D+00 E= 5.590475D-01
MO Center= -3.4D-01, -5.1D-02, -4.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 26.394516 8 C s 130 -21.477411 5 C s
43 14.039482 2 N s 161 13.215636 6 C py
343 -10.521687 13 O s 372 9.595614 14 O s
14 -9.244921 1 O s 317 9.252408 12 N pz
200 9.103811 8 C py 131 -7.463160 5 C px
Vector 130 Occ=0.000000D+00 E= 5.714165D-01
MO Center= 5.5D-01, 8.9D-01, 7.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.492177 10 C s 161 9.392580 6 C py
257 7.704471 10 C px 200 7.536218 8 C py
259 6.730414 10 C pz 199 6.496062 8 C px
133 -6.413181 5 C pz 287 -6.143001 11 C py
159 -5.616583 6 C s 160 -5.209495 6 C px
Vector 131 Occ=0.000000D+00 E= 5.876087D-01
MO Center= -1.9D-01, 8.0D-01, 2.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.255269 6 C s 43 11.914599 2 N s
256 -8.270226 10 C s 97 -6.869728 4 C s
103 -6.453804 4 C py 132 6.424896 5 C py
14 -6.127301 1 O s 257 -5.709880 10 C px
252 -5.065443 10 C s 101 -5.036820 4 C s
Vector 132 Occ=0.000000D+00 E= 5.927245D-01
MO Center= 8.0D-01, 1.2D-01, 4.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.609590 6 C s 101 -7.866101 4 C s
256 -6.556625 10 C s 200 -5.282885 8 C py
343 4.721668 13 O s 372 -3.937720 14 O s
162 -3.761527 6 C pz 315 -3.542506 12 N px
390 3.058799 15 H s 104 -2.911220 4 C pz
Vector 133 Occ=0.000000D+00 E= 6.052906D-01
MO Center= 4.1D-01, 4.2D-01, 6.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.450848 12 N s 194 9.353916 8 C s
132 -8.197633 5 C py 343 -8.167617 13 O s
126 -7.770509 5 C s 72 7.430660 3 O s
258 7.233009 10 C py 155 -6.925520 6 C s
159 -6.359560 6 C s 198 -6.353240 8 C s
Vector 134 Occ=0.000000D+00 E= 6.183904D-01
MO Center= 4.7D-01, 1.3D-01, 2.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.967652 6 C s 101 -10.928379 4 C s
194 10.960387 8 C s 314 10.684490 12 N s
43 10.297442 2 N s 256 -8.694818 10 C s
343 -6.333078 13 O s 155 -6.176316 6 C s
259 -6.085803 10 C pz 252 -5.553597 10 C s
Vector 135 Occ=0.000000D+00 E= 6.299717D-01
MO Center= 6.4D-01, 8.5D-01, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.483220 5 C s 314 -8.493056 12 N s
198 -7.969722 8 C s 160 5.839141 6 C px
343 5.655981 13 O s 259 4.385377 10 C pz
101 4.282454 4 C s 97 4.021707 4 C s
161 -3.874476 6 C py 317 -3.882189 12 N pz
Vector 136 Occ=0.000000D+00 E= 6.444288D-01
MO Center= 9.4D-01, 1.1D+00, 1.0D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.887120 6 C s 101 -16.402996 4 C s
132 10.436686 5 C py 160 -8.978536 6 C px
155 -8.662337 6 C s 162 -8.526223 6 C pz
256 -8.209194 10 C s 102 -7.841448 4 C px
103 -7.670669 4 C py 104 -7.358118 4 C pz
Vector 137 Occ=0.000000D+00 E= 6.555901D-01
MO Center= 1.3D-01, -1.3D-02, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.974206 12 N s 252 -8.973348 10 C s
256 -6.897848 10 C s 343 -6.701556 13 O s
132 -6.053237 5 C py 103 5.406788 4 C py
97 -4.916987 4 C s 131 4.322040 5 C px
254 4.054936 10 C py 259 -3.895805 10 C pz
Vector 138 Occ=0.000000D+00 E= 6.663353D-01
MO Center= 1.2D+00, 9.5D-02, 8.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.996789 8 C s 194 9.490763 8 C s
43 9.397849 2 N s 281 9.266560 11 C s
126 8.746579 5 C s 130 -7.950572 5 C s
159 -7.395034 6 C s 155 -6.762843 6 C s
101 6.434672 4 C s 227 -6.355862 9 O s
Vector 139 Occ=0.000000D+00 E= 6.747857D-01
MO Center= 1.9D-01, 9.5D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.897554 4 C s 198 16.672236 8 C s
43 -15.021082 2 N s 130 -10.250553 5 C s
281 -8.763857 11 C s 287 6.682922 11 C py
155 -5.665263 6 C s 314 5.446435 12 N s
14 5.014121 1 O s 283 -4.658594 11 C py
Vector 140 Occ=0.000000D+00 E= 6.963780D-01
MO Center= 3.2D-01, 2.3D-01, 5.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.942357 8 C s 252 -10.705644 10 C s
281 9.465937 11 C s 161 -8.910918 6 C py
126 -8.693796 5 C s 198 -7.703584 8 C s
131 6.343417 5 C px 130 6.225059 5 C s
101 6.082498 4 C s 256 -5.516272 10 C s
Vector 141 Occ=0.000000D+00 E= 7.115368D-01
MO Center= 6.2D-02, 6.3D-01, 3.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.098667 6 C s 101 -16.383490 4 C s
194 -10.843252 8 C s 131 -8.504015 5 C px
97 8.146552 4 C s 126 -7.772694 5 C s
130 -7.336430 5 C s 160 -7.179264 6 C px
161 6.915312 6 C py 133 -6.762840 5 C pz
Vector 142 Occ=0.000000D+00 E= 7.155519D-01
MO Center= 1.0D-01, -2.0D-02, 4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.212952 5 C s 97 -11.792880 4 C s
252 -11.635486 10 C s 155 -9.224791 6 C s
101 -8.863743 4 C s 161 7.874592 6 C py
281 7.664818 11 C s 194 7.427788 8 C s
256 6.775483 10 C s 131 -6.228414 5 C px
Vector 143 Occ=0.000000D+00 E= 7.280189D-01
MO Center= 3.1D-01, 2.1D-01, 2.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.762731 10 C s 256 14.791739 10 C s
281 -11.083126 11 C s 198 -10.902320 8 C s
314 -10.488469 12 N s 159 -9.741468 6 C s
257 7.187475 10 C px 155 -6.578765 6 C s
259 6.501078 10 C pz 196 6.309859 8 C py
Vector 144 Occ=0.000000D+00 E= 7.458364D-01
MO Center= -3.4D-01, -6.5D-01, 1.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.421204 10 C s 198 -12.722912 8 C s
97 11.441258 4 C s 310 9.973577 12 N s
159 -9.626014 6 C s 257 9.081692 10 C px
281 -8.801990 11 C s 259 7.916789 10 C pz
130 7.568304 5 C s 314 -6.736984 12 N s
Vector 145 Occ=0.000000D+00 E= 7.525854D-01
MO Center= 1.4D-01, 8.8D-01, 8.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.797047 6 C s 39 -9.711660 2 N s
101 -8.435961 4 C s 198 7.169408 8 C s
155 -6.880285 6 C s 126 6.615144 5 C s
281 6.430449 11 C s 130 -5.880571 5 C s
310 -5.686708 12 N s 131 -5.220634 5 C px
Vector 146 Occ=0.000000D+00 E= 7.760749D-01
MO Center= 1.4D-01, 7.6D-02, 3.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.957096 8 C s 314 5.513823 12 N s
281 -5.282260 11 C s 310 -5.086142 12 N s
39 -4.849783 2 N s 227 -4.320394 9 O s
126 3.742687 5 C s 256 -2.772119 10 C s
128 -2.614883 5 C py 198 2.594559 8 C s
Vector 147 Occ=0.000000D+00 E= 7.790122D-01
MO Center= 6.9D-03, 3.7D-01, 3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 23.826329 11 C s 97 -14.376970 4 C s
155 -9.314240 6 C s 252 -9.165741 10 C s
257 8.245876 10 C px 159 -6.939749 6 C s
256 6.929460 10 C s 99 6.887739 4 C py
43 6.035630 2 N s 194 5.550016 8 C s
Vector 148 Occ=0.000000D+00 E= 7.964839D-01
MO Center= -1.3D-01, 9.9D-03, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.092407 10 C s 283 12.917290 11 C py
99 9.933891 4 C py 198 8.763528 8 C s
97 -7.911303 4 C s 253 -6.779610 10 C px
257 -5.261751 10 C px 282 -5.222189 11 C px
126 -5.115513 5 C s 196 -4.902578 8 C py
Vector 149 Occ=0.000000D+00 E= 8.067722D-01
MO Center= 8.0D-01, -9.5D-03, 4.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.298913 6 C s 198 9.914591 8 C s
97 -9.342860 4 C s 253 -9.306279 10 C px
101 -8.947521 4 C s 283 8.852522 11 C py
130 -8.778993 5 C s 195 -6.918953 8 C px
161 6.883087 6 C py 281 6.565311 11 C s
Vector 150 Occ=0.000000D+00 E= 8.364189D-01
MO Center= -7.1D-01, 1.9D+00, -1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.556573 6 C s 198 -7.937312 8 C s
101 -7.743176 4 C s 102 -6.652618 4 C px
130 4.982924 5 C s 44 4.344844 2 N px
43 3.750070 2 N s 161 -3.298428 6 C py
286 2.480275 11 C px 283 2.433926 11 C py
Vector 151 Occ=0.000000D+00 E= 8.459976D-01
MO Center= 2.3D-01, -9.1D-01, 3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.059989 4 C s 198 10.074424 8 C s
256 -9.430379 10 C s 257 -8.198020 10 C px
103 7.740808 4 C py 314 6.438554 12 N s
131 6.286756 5 C px 133 5.989431 5 C pz
200 -5.766891 8 C py 161 -5.720415 6 C py
Vector 152 Occ=0.000000D+00 E= 8.512725D-01
MO Center= 1.6D-01, -1.0D+00, 2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.768904 6 C s 198 -8.240243 8 C s
101 -7.384513 4 C s 252 -6.063392 10 C s
130 5.943289 5 C s 254 -5.324521 10 C py
196 4.664117 8 C py 227 4.657679 9 O s
104 -4.584702 4 C pz 281 4.496620 11 C s
Vector 153 Occ=0.000000D+00 E= 8.788337D-01
MO Center= -2.4D-01, -5.5D-01, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.194191 4 C s 39 -6.410224 2 N s
310 6.262905 12 N s 252 -6.197493 10 C s
159 6.152148 6 C s 314 -5.928880 12 N s
254 4.393736 10 C py 312 4.300268 12 N py
101 -4.087298 4 C s 281 -4.025828 11 C s
Vector 154 Occ=0.000000D+00 E= 8.836190D-01
MO Center= -5.1D-01, 1.2D+00, -6.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.212784 6 C s 43 14.337928 2 N s
101 -10.810769 4 C s 97 9.978421 4 C s
314 8.178110 12 N s 256 -7.628077 10 C s
14 -5.631997 1 O s 281 -5.437957 11 C s
126 -4.564773 5 C s 252 4.503750 10 C s
Vector 155 Occ=0.000000D+00 E= 8.938730D-01
MO Center= 3.8D-01, 1.1D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.390552 11 C s 97 -9.577188 4 C s
126 9.568293 5 C s 159 -9.317314 6 C s
314 -8.068907 12 N s 101 7.791886 4 C s
194 7.709767 8 C s 155 -7.423551 6 C s
160 4.457986 6 C px 128 -4.367140 5 C py
Vector 156 Occ=0.000000D+00 E= 9.054768D-01
MO Center= 2.5D-01, -2.4D-01, 3.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.863577 12 N s 159 5.815726 6 C s
155 -5.770998 6 C s 126 5.536654 5 C s
196 4.747655 8 C py 256 -4.396293 10 C s
39 -4.333609 2 N s 223 4.064101 9 O s
372 -3.775326 14 O s 343 -3.383158 13 O s
Vector 157 Occ=0.000000D+00 E= 9.414088D-01
MO Center= 2.1D-01, 6.9D-01, 4.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.324866 4 C s 39 -7.631795 2 N s
252 -6.440684 10 C s 283 -6.081683 11 C py
281 -5.608437 11 C s 310 5.429906 12 N s
43 -4.544278 2 N s 100 -3.906873 4 C pz
101 -3.266464 4 C s 129 2.771001 5 C pz
Vector 158 Occ=0.000000D+00 E= 9.590904D-01
MO Center= 5.2D-01, -2.2D-01, 6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 19.016964 6 C s 126 -17.264502 5 C s
252 17.033530 10 C s 281 -15.594357 11 C s
194 -10.012876 8 C s 97 9.666850 4 C s
128 7.723225 5 C py 156 -7.425148 6 C px
195 6.070953 8 C px 254 5.794726 10 C py
Vector 159 Occ=0.000000D+00 E= 9.742874D-01
MO Center= 3.6D-01, 8.6D-01, 1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.987682 10 C s 155 5.873720 6 C s
126 -4.870660 5 C s 283 4.095839 11 C py
196 -3.658495 8 C py 72 -3.281795 3 O s
310 -3.154556 12 N s 194 -3.062316 8 C s
253 -2.940078 10 C px 257 2.846635 10 C px
Vector 160 Occ=0.000000D+00 E= 9.807941D-01
MO Center= 1.9D-01, -2.3D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -15.718676 11 C s 155 14.326147 6 C s
126 -11.824806 5 C s 252 11.350649 10 C s
39 9.356897 2 N s 254 8.455038 10 C py
159 8.116709 6 C s 194 -8.018514 8 C s
100 6.817840 4 C pz 128 6.813859 5 C py
Vector 161 Occ=0.000000D+00 E= 9.930809D-01
MO Center= 1.2D-01, 6.7D-01, 2.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.391185 6 C s 198 4.304965 8 C s
256 -4.167720 10 C s 155 3.965668 6 C s
253 -3.924545 10 C px 97 3.653447 4 C s
310 3.584053 12 N s 259 -3.104611 10 C pz
195 -3.077188 8 C px 343 -3.035334 13 O s
Vector 162 Occ=0.000000D+00 E= 1.034230D+00
MO Center= 3.8D-02, 7.1D-01, -2.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.611292 4 C pz 68 3.122626 3 O s
43 3.058424 2 N s 99 -2.876138 4 C py
281 -2.821563 11 C s 252 -2.752779 10 C s
41 -2.718738 2 N py 10 2.661040 1 O s
314 2.403225 12 N s 42 2.374256 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.045013D+00
MO Center= -5.2D-02, -1.7D+00, 6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.577388 12 N s 343 -5.215384 13 O s
281 4.329836 11 C s 126 4.019944 5 C s
372 -3.073768 14 O s 254 -2.771972 10 C py
312 -2.609004 12 N py 159 -2.570289 6 C s
342 2.561045 13 O pz 198 2.355908 8 C s
Vector 164 Occ=0.000000D+00 E= 1.055078D+00
MO Center= 3.5D-01, 2.4D-01, 1.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.517767 5 C s 155 -5.028184 6 C s
252 -4.850937 10 C s 198 -3.830238 8 C s
227 3.569027 9 O s 195 -3.421678 8 C px
100 -3.397406 4 C pz 156 2.781331 6 C px
256 2.658592 10 C s 223 2.566348 9 O s
Vector 165 Occ=0.000000D+00 E= 1.060019D+00
MO Center= -5.8D-01, 3.1D-01, -6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.463550 6 C s 256 -6.510833 10 C s
281 5.714599 11 C s 257 -5.072052 10 C px
200 -4.774272 8 C py 252 -3.878860 10 C s
198 3.722104 8 C s 101 -3.586667 4 C s
254 -3.466911 10 C py 43 -3.120627 2 N s
Vector 166 Occ=0.000000D+00 E= 1.070376D+00
MO Center= -3.1D-01, 7.2D-01, -5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.024536 10 C s 198 6.456139 8 C s
159 -5.605369 6 C s 101 5.158350 4 C s
194 5.148374 8 C s 253 -4.411394 10 C px
130 -4.094501 5 C s 97 -4.065669 4 C s
283 3.992672 11 C py 281 -3.647598 11 C s
Vector 167 Occ=0.000000D+00 E= 1.076649D+00
MO Center= -3.4D-01, 1.5D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.761174 4 C s 159 -12.019439 6 C s
133 9.006158 5 C pz 131 8.885045 5 C px
103 8.702315 4 C py 161 -8.631365 6 C py
281 -8.215568 11 C s 256 -7.779323 10 C s
252 7.469426 10 C s 314 6.596342 12 N s
Vector 168 Occ=0.000000D+00 E= 1.083383D+00
MO Center= -1.9D-01, 7.2D-02, 2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.691375 2 N s 159 9.379224 6 C s
72 -7.841660 3 O s 101 -7.005131 4 C s
314 4.969647 12 N s 97 4.939862 4 C s
39 4.872989 2 N s 343 -4.859795 13 O s
99 -4.313316 4 C py 310 3.678080 12 N s
Vector 169 Occ=0.000000D+00 E= 1.085574D+00
MO Center= 3.1D-01, 2.0D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.187813 2 N s 101 -6.521549 4 C s
159 6.213050 6 C s 281 -6.114507 11 C s
99 -4.715553 4 C py 72 -4.600998 3 O s
43 4.143466 2 N s 372 -4.022229 14 O s
131 -3.902897 5 C px 194 3.669196 8 C s
Vector 170 Occ=0.000000D+00 E= 1.092754D+00
MO Center= 1.0D-01, 3.0D-01, -4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.360345 4 C s 281 -8.332789 11 C s
126 -7.075306 5 C s 159 -5.064482 6 C s
101 4.900621 4 C s 99 -4.518333 4 C py
155 4.119741 6 C s 43 -4.092733 2 N s
128 3.969910 5 C py 14 3.042990 1 O s
Vector 171 Occ=0.000000D+00 E= 1.098793D+00
MO Center= 4.1D-01, -2.9D-01, -7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.131627 10 C s 97 5.953479 4 C s
257 5.550629 10 C px 199 4.996692 8 C px
281 -4.957906 11 C s 161 4.918977 6 C py
259 4.623298 10 C pz 198 -4.477716 8 C s
99 -4.040261 4 C py 101 -3.722704 4 C s
Vector 172 Occ=0.000000D+00 E= 1.110633D+00
MO Center= 6.3D-01, -4.6D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.771175 8 C s 43 -8.707553 2 N s
14 7.089006 1 O s 252 -6.085146 10 C s
200 -6.010637 8 C py 198 -5.221908 8 C s
101 5.191192 4 C s 372 -5.098849 14 O s
103 4.640437 4 C py 130 4.543658 5 C s
Vector 173 Occ=0.000000D+00 E= 1.119425D+00
MO Center= -8.5D-01, 1.1D+00, -1.1D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.319037 6 C s 101 -6.684376 4 C s
97 -6.257527 4 C s 281 5.307394 11 C s
198 -5.223982 8 C s 104 -4.170976 4 C pz
314 -4.175087 12 N s 131 -3.731407 5 C px
72 -3.493089 3 O s 310 -3.138452 12 N s
Vector 174 Occ=0.000000D+00 E= 1.120966D+00
MO Center= -1.5D-02, -3.0D-02, 8.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.739079 6 C s 97 10.530534 4 C s
194 -9.700197 8 C s 101 -7.978379 4 C s
198 7.962171 8 C s 252 7.431368 10 C s
126 -6.773204 5 C s 130 -4.767249 5 C s
256 -4.540186 10 C s 131 -4.346999 5 C px
Vector 175 Occ=0.000000D+00 E= 1.132530D+00
MO Center= -2.5D-01, 2.6D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.452675 12 N s 126 -5.532397 5 C s
155 4.952298 6 C s 372 -4.822787 14 O s
194 -4.525521 8 C s 43 -4.428871 2 N s
343 -4.397388 13 O s 101 3.951254 4 C s
161 -3.910021 6 C py 159 -3.881087 6 C s
Vector 176 Occ=0.000000D+00 E= 1.144995D+00
MO Center= 7.2D-02, 7.0D-02, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.162160 8 C s 14 -9.621803 1 O s
194 8.098382 8 C s 281 7.736969 11 C s
343 -7.437930 13 O s 256 -6.537399 10 C s
97 -6.367970 4 C s 101 6.009503 4 C s
130 -5.716781 5 C s 372 5.094780 14 O s
Vector 177 Occ=0.000000D+00 E= 1.152160D+00
MO Center= 2.5D-01, -7.7D-01, 7.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.739874 5 C s 252 -8.126299 10 C s
72 4.722048 3 O s 101 -4.622286 4 C s
194 4.203637 8 C s 128 -3.978287 5 C py
159 3.781171 6 C s 14 -3.307402 1 O s
133 -2.991730 5 C pz 254 -2.758668 10 C py
Vector 178 Occ=0.000000D+00 E= 1.157891D+00
MO Center= -3.4D-01, -5.0D-01, 6.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -9.541187 8 C s 372 -9.223332 14 O s
130 8.860192 5 C s 281 8.674640 11 C s
343 8.693550 13 O s 14 -7.368037 1 O s
161 -5.830780 6 C py 126 -5.655191 5 C s
315 -5.615212 12 N px 317 -5.597989 12 N pz
Vector 179 Occ=0.000000D+00 E= 1.163487D+00
MO Center= -2.5D-01, 5.4D-01, -2.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.733368 6 C s 126 10.010304 5 C s
198 9.220837 8 C s 43 7.498814 2 N s
130 -6.898826 5 C s 281 -6.325466 11 C s
101 6.173209 4 C s 72 -5.971183 3 O s
97 -5.682237 4 C s 372 -4.848723 14 O s
Vector 180 Occ=0.000000D+00 E= 1.175571D+00
MO Center= -5.7D-02, -1.0D+00, 2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.686947 4 C s 159 -14.312626 6 C s
198 12.580431 8 C s 314 -12.536367 12 N s
252 -7.610566 10 C s 130 -6.659675 5 C s
343 6.440438 13 O s 43 -6.259136 2 N s
133 5.482991 5 C pz 281 4.859952 11 C s
Vector 181 Occ=0.000000D+00 E= 1.178376D+00
MO Center= -2.2D-01, 1.2D+00, -3.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.870646 2 N s 159 11.055114 6 C s
72 -9.357881 3 O s 101 -8.542583 4 C s
130 -7.609119 5 C s 126 -7.371066 5 C s
103 -7.309636 4 C py 194 -7.300995 8 C s
97 7.080043 4 C s 198 6.492293 8 C s
Vector 182 Occ=0.000000D+00 E= 1.189832D+00
MO Center= 4.4D-01, -8.9D-01, 3.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -7.486730 10 C s 257 -7.160230 10 C px
159 6.996187 6 C s 126 -5.369853 5 C s
198 4.945285 8 C s 201 -4.787798 8 C pz
14 -4.443218 1 O s 200 -4.405896 8 C py
45 -3.812080 2 N py 314 -3.627003 12 N s
Vector 183 Occ=0.000000D+00 E= 1.203529D+00
MO Center= 1.2D+00, -6.2D-01, 7.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.147400 6 C s 256 -14.452697 10 C s
200 -10.334985 8 C py 257 -9.226108 10 C px
201 -6.090831 8 C pz 199 -5.600956 8 C px
161 -5.377859 6 C py 101 -5.187126 4 C s
72 -4.962528 3 O s 155 -4.980326 6 C s
Vector 184 Occ=0.000000D+00 E= 1.208045D+00
MO Center= 7.6D-02, -4.3D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.628429 12 N s 252 11.317398 10 C s
256 -11.140020 10 C s 194 -8.554340 8 C s
200 -8.147319 8 C py 101 7.802186 4 C s
155 7.536583 6 C s 257 -7.180299 10 C px
368 6.833611 14 O s 259 -6.752858 10 C pz
Vector 185 Occ=0.000000D+00 E= 1.210523D+00
MO Center= 4.8D-01, 4.2D-02, 5.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.738603 8 C s 281 9.639331 11 C s
256 7.317415 10 C s 198 -6.904090 8 C s
126 -6.779810 5 C s 99 6.363428 4 C py
223 -6.043078 9 O s 257 5.681572 10 C px
97 -5.436641 4 C s 200 5.184389 8 C py
Vector 186 Occ=0.000000D+00 E= 1.217114D+00
MO Center= 2.6D-02, 6.4D-01, -9.1D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -10.590524 8 C s 97 10.103112 4 C s
155 8.438938 6 C s 256 6.588584 10 C s
159 -6.467639 6 C s 257 5.630973 10 C px
200 5.366208 8 C py 14 4.790027 1 O s
161 4.703845 6 C py 130 -4.220966 5 C s
Vector 187 Occ=0.000000D+00 E= 1.230795D+00
MO Center= 3.0D-02, 8.4D-01, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.682853 4 C s 159 8.535814 6 C s
198 8.086938 8 C s 281 -6.770557 11 C s
256 -6.269890 10 C s 126 5.894332 5 C s
283 -4.846622 11 C py 72 -4.469929 3 O s
130 -4.429650 5 C s 194 -4.199259 8 C s
Vector 188 Occ=0.000000D+00 E= 1.235870D+00
MO Center= 1.5D-01, -1.2D-01, 3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.705089 1 O s 45 6.059695 2 N py
198 -5.875691 8 C s 72 -5.439241 3 O s
256 5.197599 10 C s 314 -5.218298 12 N s
195 5.169687 8 C px 252 4.963970 10 C s
223 -4.770115 9 O s 155 4.675728 6 C s
Vector 189 Occ=0.000000D+00 E= 1.247510D+00
MO Center= -1.4D-01, 3.1D-02, 2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.520963 8 C s 159 -12.886373 6 C s
72 11.042877 3 O s 283 10.229644 11 C py
130 -9.992813 5 C s 314 -9.231001 12 N s
161 9.097732 6 C py 194 -8.939342 8 C s
252 8.863938 10 C s 14 -8.801055 1 O s
Vector 190 Occ=0.000000D+00 E= 1.260388D+00
MO Center= 8.6D-02, 5.1D-01, 4.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.087043 5 C s 155 -16.253935 6 C s
281 14.085643 11 C s 43 -12.622180 2 N s
252 -8.865416 10 C s 128 -5.774409 5 C py
14 5.660357 1 O s 198 4.588093 8 C s
194 4.134496 8 C s 72 4.054989 3 O s
Vector 191 Occ=0.000000D+00 E= 1.272142D+00
MO Center= 8.6D-03, 3.1D-01, 1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.107305 13 O s 194 -7.163494 8 C s
126 -6.981904 5 C s 198 -5.918511 8 C s
14 5.869507 1 O s 155 5.876686 6 C s
372 -5.868101 14 O s 43 -5.299865 2 N s
252 5.208326 10 C s 317 -4.674342 12 N pz
Vector 192 Occ=0.000000D+00 E= 1.282193D+00
MO Center= -7.8D-01, -8.4D-01, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.658953 14 O s 343 -13.161148 13 O s
317 10.621924 12 N pz 315 9.855500 12 N px
10 -9.548638 1 O s 159 8.883962 6 C s
259 -8.233222 10 C pz 368 -8.263230 14 O s
14 8.180497 1 O s 256 -7.880776 10 C s
Vector 193 Occ=0.000000D+00 E= 1.294235D+00
MO Center= -7.1D-02, 1.3D+00, -3.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 17.332233 10 C s 72 -13.156437 3 O s
45 9.020868 2 N py 68 8.903196 3 O s
14 7.767214 1 O s 103 -7.090002 4 C py
343 6.859394 13 O s 314 -6.803219 12 N s
97 6.453483 4 C s 281 -6.173936 11 C s
Vector 194 Occ=0.000000D+00 E= 1.297199D+00
MO Center= -1.2D-01, -7.2D-01, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 11.998934 12 N s 43 9.330419 2 N s
343 -7.440116 13 O s 159 7.285191 6 C s
256 -6.206717 10 C s 339 5.963211 13 O s
101 -5.422578 4 C s 310 -4.846892 12 N s
259 -4.580306 10 C pz 68 4.463654 3 O s
Vector 195 Occ=0.000000D+00 E= 1.312114D+00
MO Center= 1.6D-01, -1.1D-01, 5.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 20.181852 11 C s 97 -16.916280 4 C s
252 -15.904876 10 C s 155 -13.287206 6 C s
72 -10.690394 3 O s 195 -10.507396 8 C px
126 10.327567 5 C s 314 9.135167 12 N s
223 9.001607 9 O s 343 -8.507428 13 O s
Vector 196 Occ=0.000000D+00 E= 1.323661D+00
MO Center= 1.3D-01, 4.6D-01, 3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.861325 6 C s 155 -8.583902 6 C s
101 -8.037521 4 C s 43 7.809209 2 N s
314 7.518774 12 N s 281 -6.544500 11 C s
72 -6.315329 3 O s 194 5.932768 8 C s
97 -5.725370 4 C s 256 -4.654029 10 C s
Vector 197 Occ=0.000000D+00 E= 1.334437D+00
MO Center= -1.4D-01, -5.6D-01, 1.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.033977 8 C s 126 13.666109 5 C s
97 -12.224679 4 C s 130 -11.929870 5 C s
252 10.887789 10 C s 372 10.653565 14 O s
43 10.165832 2 N s 256 -9.141961 10 C s
159 8.788372 6 C s 343 -8.589096 13 O s
Vector 198 Occ=0.000000D+00 E= 1.339492D+00
MO Center= 3.7D-01, 5.3D-01, 3.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.912131 11 C s 126 -7.864853 5 C s
194 -6.653737 8 C s 372 5.917793 14 O s
198 5.748560 8 C s 223 5.344141 9 O s
343 -4.373738 13 O s 196 4.052344 8 C py
317 4.054184 12 N pz 259 -3.981486 10 C pz
Vector 199 Occ=0.000000D+00 E= 1.344298D+00
MO Center= 2.0D-01, 5.0D-01, 2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 11.800344 13 O s 256 10.898041 10 C s
72 -10.351205 3 O s 101 -9.705494 4 C s
103 -9.280355 4 C py 257 9.115578 10 C px
161 8.650529 6 C py 259 8.418598 10 C pz
194 -7.936885 8 C s 372 -7.856210 14 O s
Vector 200 Occ=0.000000D+00 E= 1.366081D+00
MO Center= 1.1D-02, 1.5D-01, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -20.909630 11 C s 97 19.603473 4 C s
314 9.157189 12 N s 99 -9.081133 4 C py
283 -7.152943 11 C py 343 -6.555109 13 O s
198 5.368163 8 C s 252 5.282934 10 C s
161 5.076885 6 C py 339 5.054575 13 O s
Vector 201 Occ=0.000000D+00 E= 1.376655D+00
MO Center= 1.4D-01, 4.5D-01, 1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.645377 6 C s 97 -9.632681 4 C s
101 7.147985 4 C s 159 -7.060717 6 C s
100 -5.858584 4 C pz 127 -5.610484 5 C px
129 -4.520204 5 C pz 314 -4.338566 12 N s
98 -4.248702 4 C px 194 -4.076936 8 C s
Vector 202 Occ=0.000000D+00 E= 1.384255D+00
MO Center= 5.4D-01, -4.2D-01, 3.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.587983 6 C s 97 12.376514 4 C s
126 -10.351362 5 C s 196 -7.152605 8 C py
43 -5.390521 2 N s 72 4.755389 3 O s
128 4.280273 5 C py 157 -4.217672 6 C py
259 -3.615949 10 C pz 158 -3.517960 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.405144D+00
MO Center= 9.3D-02, 5.0D-01, 8.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.597868 4 C s 281 -10.173569 11 C s
159 9.880378 6 C s 314 6.137392 12 N s
253 -5.997047 10 C px 283 5.993195 11 C py
157 -5.560235 6 C py 43 -5.507828 2 N s
256 -5.028968 10 C s 101 -4.974617 4 C s
Vector 204 Occ=0.000000D+00 E= 1.421452D+00
MO Center= 6.3D-01, 2.2D-01, 4.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.939793 6 C s 194 -11.377680 8 C s
196 -8.412401 8 C py 281 8.345486 11 C s
198 6.303284 8 C s 126 -6.046608 5 C s
43 5.886720 2 N s 223 -5.676951 9 O s
157 -5.446785 6 C py 256 -5.407706 10 C s
Vector 205 Occ=0.000000D+00 E= 1.448177D+00
MO Center= 3.1D-01, 1.5D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 24.492769 10 C s 281 -18.702669 11 C s
194 -13.604751 8 C s 97 11.004001 4 C s
126 -8.711616 5 C s 155 6.727251 6 C s
159 6.744228 6 C s 132 4.391081 5 C py
282 -4.167413 11 C px 310 -4.158616 12 N s
Vector 206 Occ=0.000000D+00 E= 1.462979D+00
MO Center= 2.0D-01, 4.1D-01, 2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.686571 6 C s 97 11.391930 4 C s
159 -8.180830 6 C s 281 -7.114943 11 C s
101 6.774263 4 C s 126 -6.134326 5 C s
314 -5.340953 12 N s 310 4.624696 12 N s
252 3.883453 10 C s 39 -3.830378 2 N s
Vector 207 Occ=0.000000D+00 E= 1.474388D+00
MO Center= -4.5D-01, 5.8D-01, -6.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.631974 6 C s 97 7.905129 4 C s
101 -7.735014 4 C s 39 -5.904509 2 N s
314 -5.571140 12 N s 343 4.967467 13 O s
103 -4.838212 4 C py 194 -4.311042 8 C s
281 -4.153152 11 C s 131 -3.799537 5 C px
Vector 208 Occ=0.000000D+00 E= 1.490866D+00
MO Center= 1.6D-01, 5.9D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -18.195009 11 C s 97 17.105807 4 C s
252 14.956318 10 C s 155 14.304387 6 C s
126 -12.980398 5 C s 194 -11.324261 8 C s
43 -7.434775 2 N s 99 -5.766375 4 C py
195 5.491658 8 C px 223 -5.375059 9 O s
Vector 209 Occ=0.000000D+00 E= 1.499033D+00
MO Center= 3.3D-02, 6.9D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 6.658595 11 C py 99 6.158345 4 C py
97 -5.981628 4 C s 252 4.309630 10 C s
253 -4.323000 10 C px 126 -4.260058 5 C s
161 4.210420 6 C py 132 -3.890052 5 C py
310 -3.707751 12 N s 156 3.184966 6 C px
Vector 210 Occ=0.000000D+00 E= 1.511860D+00
MO Center= -5.4D-01, 4.7D-01, -5.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 14.688806 11 C s 97 -7.362962 4 C s
252 -6.658335 10 C s 99 3.713101 4 C py
198 3.317311 8 C s 43 2.925323 2 N s
130 -2.937518 5 C s 39 2.822606 2 N s
100 2.822430 4 C pz 157 -2.481100 6 C py
Vector 211 Occ=0.000000D+00 E= 1.527365D+00
MO Center= -2.1D-02, 6.4D-02, 6.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.024672 5 C s 155 -8.013360 6 C s
97 -6.347064 4 C s 223 6.157670 9 O s
198 5.924318 8 C s 195 -4.007380 8 C px
130 -3.933502 5 C s 132 3.531338 5 C py
43 3.308758 2 N s 103 -3.144529 4 C py
Vector 212 Occ=0.000000D+00 E= 1.546974D+00
MO Center= -2.8D-01, -8.7D-01, 2.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.390306 4 C s 159 -9.027007 6 C s
283 -8.998837 11 C py 155 7.225399 6 C s
99 -6.323485 4 C py 198 -5.945558 8 C s
39 -5.155609 2 N s 100 -4.870831 4 C pz
253 4.849943 10 C px 101 4.768402 4 C s
Vector 213 Occ=0.000000D+00 E= 1.579553D+00
MO Center= 4.8D-01, 7.1D-01, 6.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.205939 5 C s 198 6.301506 8 C s
314 -3.815652 12 N s 101 3.347153 4 C s
281 3.114149 11 C s 257 -2.920081 10 C px
132 2.848661 5 C py 390 -2.756192 15 H s
194 2.693317 8 C s 160 2.653935 6 C px
Vector 214 Occ=0.000000D+00 E= 1.599226D+00
MO Center= 5.1D-01, -1.6D-01, 5.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.814577 6 C s 194 -10.863609 8 C s
126 -9.737673 5 C s 196 -4.712940 8 C py
39 4.148249 2 N s 254 4.039566 10 C py
157 -4.002645 6 C py 281 -3.616364 11 C s
160 -2.945270 6 C px 101 -2.919501 4 C s
Vector 215 Occ=0.000000D+00 E= 1.622716D+00
MO Center= 1.2D-01, 7.9D-01, 2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.482948 6 C s 281 -6.090243 11 C s
252 5.793112 10 C s 256 -3.910206 10 C s
254 3.602093 10 C py 101 -3.512179 4 C s
310 3.506151 12 N s 194 -3.368555 8 C s
223 -3.273102 9 O s 257 -3.274031 10 C px
Vector 216 Occ=0.000000D+00 E= 1.669651D+00
MO Center= -5.3D-01, 7.2D-01, -6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.411613 2 N s 194 3.405592 8 C s
198 -3.011961 8 C s 159 2.888923 6 C s
41 -2.569182 2 N py 254 -2.486034 10 C py
100 2.439930 4 C pz 103 -2.418628 4 C py
101 -2.301498 4 C s 310 -2.222743 12 N s
Vector 217 Occ=0.000000D+00 E= 1.679400D+00
MO Center= 1.2D+00, -3.9D-01, 7.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.685587 6 C s 200 -3.973981 8 C py
256 -3.765035 10 C s 257 -3.288949 10 C px
253 3.094082 10 C px 281 -2.952433 11 C s
314 -2.936389 12 N s 198 -2.874433 8 C s
39 2.821345 2 N s 170 -2.755225 6 C dxy
Vector 218 Occ=0.000000D+00 E= 1.697335D+00
MO Center= 2.7D-01, -5.4D-01, 2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 12.338052 11 C s 310 -9.827366 12 N s
155 -9.121201 6 C s 126 8.844725 5 C s
39 -8.241841 2 N s 254 -7.320878 10 C py
194 7.178170 8 C s 312 -5.330740 12 N py
100 -4.049225 4 C pz 99 4.028508 4 C py
Vector 219 Occ=0.000000D+00 E= 1.703099D+00
MO Center= 1.3D-01, 2.7D-01, -5.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.239736 2 N pz 159 3.123255 6 C s
99 -2.915361 4 C py 101 -2.892257 4 C s
281 -2.873618 11 C s 39 2.672020 2 N s
103 -2.629551 4 C py 155 2.575931 6 C s
310 -2.388608 12 N s 194 2.331537 8 C s
Vector 220 Occ=0.000000D+00 E= 1.729516D+00
MO Center= -1.6D-01, -8.5D-01, 1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.197850 11 C py 99 5.911951 4 C py
97 -4.984816 4 C s 281 4.008828 11 C s
196 -3.970079 8 C py 198 -3.637844 8 C s
253 -3.254756 10 C px 223 -3.101369 9 O s
310 -3.020272 12 N s 252 2.779082 10 C s
Vector 221 Occ=0.000000D+00 E= 1.754083D+00
MO Center= 3.1D-01, -3.0D-01, 1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.048018 6 C s 101 -3.878566 4 C s
310 3.490901 12 N s 41 -3.453770 2 N py
100 3.237352 4 C pz 194 -3.192368 8 C s
103 -3.004420 4 C py 126 -2.751852 5 C s
252 2.517181 10 C s 68 2.050522 3 O s
Vector 222 Occ=0.000000D+00 E= 1.791223D+00
MO Center= 1.2D-01, -1.4D+00, 5.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.855431 12 N s 368 -3.835969 14 O s
313 -3.656165 12 N pz 311 -3.624928 12 N px
252 3.240343 10 C s 339 3.201423 13 O s
39 2.931909 2 N s 281 -2.835203 11 C s
43 -2.788079 2 N s 314 -2.646810 12 N s
Vector 223 Occ=0.000000D+00 E= 1.806616D+00
MO Center= -5.3D-01, 9.1D-01, -4.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.057095 1 O s 42 4.017594 2 N pz
99 -3.770319 4 C py 43 3.481518 2 N s
281 -3.359952 11 C s 126 -3.322147 5 C s
155 3.063993 6 C s 41 2.843053 2 N py
68 -2.616487 3 O s 40 2.358993 2 N px
Vector 224 Occ=0.000000D+00 E= 1.821781D+00
MO Center= -5.8D-01, 5.5D-01, -7.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.380050 2 N py 68 -4.102263 3 O s
252 3.713854 10 C s 43 -3.142960 2 N s
42 2.910771 2 N pz 10 2.831040 1 O s
101 2.334135 4 C s 14 2.145049 1 O s
159 -2.061558 6 C s 100 -2.041324 4 C pz
Vector 225 Occ=0.000000D+00 E= 1.838684D+00
MO Center= -2.2D-01, 9.7D-01, -2.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.596440 12 N s 256 -5.876772 10 C s
126 -5.169172 5 C s 310 -5.076595 12 N s
97 -3.926609 4 C s 155 3.831331 6 C s
198 3.313567 8 C s 39 3.273944 2 N s
142 -2.888356 5 C dxz 257 -2.821005 10 C px
Vector 226 Occ=0.000000D+00 E= 1.845366D+00
MO Center= -2.6D-01, -2.3D-01, -1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.211628 2 N s 43 -7.160730 2 N s
159 -6.415984 6 C s 310 6.185853 12 N s
314 -6.079968 12 N s 256 5.550821 10 C s
101 4.049924 4 C s 283 3.936226 11 C py
97 -3.634484 4 C s 198 -3.346952 8 C s
Vector 227 Occ=0.000000D+00 E= 1.876368D+00
MO Center= 1.0D-01, 7.6D-02, 4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.272745 2 N s 310 -5.389538 12 N s
155 -3.846916 6 C s 43 -2.964812 2 N s
194 -2.848233 8 C s 339 2.838938 13 O s
172 -2.800425 6 C dyy 159 -2.773137 6 C s
314 2.731471 12 N s 142 2.610965 5 C dxz
Vector 228 Occ=0.000000D+00 E= 1.883504D+00
MO Center= -5.5D-01, 1.6D-01, -2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -6.447392 12 N s 99 6.163462 4 C py
283 6.114835 11 C py 97 -5.593484 4 C s
281 5.139429 11 C s 314 5.011051 12 N s
159 4.613881 6 C s 256 -4.259745 10 C s
155 -3.655526 6 C s 39 -2.712100 2 N s
Vector 229 Occ=0.000000D+00 E= 1.898856D+00
MO Center= 7.2D-02, -4.8D-01, 4.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 5.230785 11 C py 310 4.539678 12 N s
97 -4.482584 4 C s 252 3.791141 10 C s
198 -3.514081 8 C s 99 3.073586 4 C py
130 2.715077 5 C s 115 2.388794 4 C dyz
372 -2.235138 14 O s 253 -2.213721 10 C px
Vector 230 Occ=0.000000D+00 E= 1.910697D+00
MO Center= 1.8D-01, 4.0D-02, -9.8D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.195336 2 N s 310 -5.346853 12 N s
256 -4.857358 10 C s 314 4.698308 12 N s
161 -3.617353 6 C py 257 -3.593404 10 C px
43 -3.186218 2 N s 200 -3.149552 8 C py
223 2.890676 9 O s 101 2.704356 4 C s
Vector 231 Occ=0.000000D+00 E= 1.938777D+00
MO Center= -1.9D-01, 7.6D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.073038 2 N s 97 -5.268834 4 C s
314 -4.911835 12 N s 115 -3.496278 4 C dyz
252 3.497919 10 C s 310 3.486154 12 N s
389 3.220176 15 H s 112 -2.935351 4 C dxy
144 -2.931493 5 C dyz 256 2.923086 10 C s
Vector 232 Occ=0.000000D+00 E= 1.957986D+00
MO Center= -5.9D-02, 8.9D-02, 1.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.784588 4 C s 283 -7.686669 11 C py
99 -5.773446 4 C py 281 -4.194020 11 C s
253 3.937361 10 C px 43 -3.465224 2 N s
155 3.305349 6 C s 143 3.287770 5 C dyy
389 -2.866386 15 H s 126 -2.771306 5 C s
Vector 233 Occ=0.000000D+00 E= 2.076448D+00
MO Center= 4.9D-01, -1.3D+00, 6.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.548967 12 N s 198 -3.663352 8 C s
298 3.410714 11 C dyy 194 -2.840025 8 C s
253 2.692608 10 C px 130 2.482223 5 C s
248 -2.476564 10 C s 266 -2.407071 10 C dxx
211 2.289026 8 C dyy 223 -2.290945 9 O s
Vector 234 Occ=0.000000D+00 E= 2.088975D+00
MO Center= 6.2D-01, 2.1D-02, 2.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.742656 2 N s 122 3.828724 5 C s
298 3.687328 11 C dyy 143 3.501190 5 C dyy
151 -3.296259 6 C s 93 -3.099587 4 C s
169 -3.100216 6 C dxx 389 -2.783994 15 H s
176 2.759393 7 H s 172 -2.447270 6 C dyy
Vector 235 Occ=0.000000D+00 E= 2.099791D+00
MO Center= -6.4D-01, 1.4D+00, -1.0D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.741407 11 C s 252 -6.548621 10 C s
126 6.001902 5 C s 97 -5.212344 4 C s
194 4.510788 8 C s 155 -4.037303 6 C s
310 -3.426446 12 N s 198 3.060311 8 C s
254 -3.041015 10 C py 176 -2.773771 7 H s
Vector 236 Occ=0.000000D+00 E= 2.123229D+00
MO Center= 7.1D-03, -1.5D+00, 3.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.751438 10 C s 281 -4.017640 11 C s
254 3.108917 10 C py 194 -3.044241 8 C s
126 -2.443223 5 C s 155 2.183456 6 C s
97 2.142471 4 C s 39 2.006521 2 N s
314 1.925784 12 N s 198 1.895494 8 C s
Vector 237 Occ=0.000000D+00 E= 2.214470D+00
MO Center= -3.7D-01, -1.7D-01, -1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 8.194205 10 C s 198 -7.397273 8 C s
257 5.248211 10 C px 143 4.707028 5 C dyy
389 -4.649235 15 H s 310 4.568557 12 N s
259 4.179635 10 C pz 130 3.667553 5 C s
287 -3.450818 11 C py 200 3.377059 8 C py
Vector 238 Occ=0.000000D+00 E= 2.243392D+00
MO Center= -8.3D-02, 2.1D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 6.454194 7 H s 143 6.212462 5 C dyy
389 -5.520270 15 H s 171 -5.289492 6 C dxz
151 -4.769777 6 C s 281 4.738272 11 C s
122 4.477609 5 C s 169 -4.307319 6 C dxx
310 -4.009413 12 N s 174 -3.425681 6 C dzz
Vector 239 Occ=0.000000D+00 E= 2.290273D+00
MO Center= -4.1D-01, 1.5D-01, -3.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.710943 7 H s 314 -3.543538 12 N s
389 -3.462456 15 H s 155 3.397337 6 C s
143 3.294478 5 C dyy 171 -3.099730 6 C dxz
126 -2.918753 5 C s 169 -2.528564 6 C dxx
151 -2.320955 6 C s 194 -2.269952 8 C s
Vector 240 Occ=0.000000D+00 E= 2.312938D+00
MO Center= -4.5D-01, -1.2D-01, -2.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.889682 2 N s 143 -2.467797 5 C dyy
122 -2.275983 5 C s 114 2.227920 4 C dyy
298 -2.233591 11 C dyy 93 2.215045 4 C s
248 2.129454 10 C s 151 2.117878 6 C s
296 2.078140 11 C dxy 389 2.074964 15 H s
Vector 241 Occ=0.000000D+00 E= 2.381062D+00
MO Center= 1.5D-01, -8.4D-01, 2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -3.757200 12 N s 298 3.640261 11 C dyy
195 -3.339680 8 C px 283 3.248665 11 C py
159 3.148558 6 C s 97 -3.048734 4 C s
266 -2.975668 10 C dxx 99 2.956610 4 C py
281 2.927334 11 C s 93 -2.373006 4 C s
Vector 242 Occ=0.000000D+00 E= 2.426147D+00
MO Center= 2.5D-01, -1.7D-01, 2.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.889639 6 C s 176 6.041402 7 H s
389 -5.390543 15 H s 170 -5.058667 6 C dxy
298 -5.028570 11 C dyy 126 -4.733241 5 C s
171 -4.693086 6 C dxz 209 -4.641721 8 C dxy
39 4.572760 2 N s 143 4.393569 5 C dyy
Vector 243 Occ=0.000000D+00 E= 2.495774D+00
MO Center= -2.5D-01, -1.4D+00, 2.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.167530 12 N s 314 -5.762208 12 N s
368 -5.175052 14 O s 339 -5.099903 13 O s
223 -3.757664 9 O s 68 -3.382582 3 O s
194 2.569207 8 C s 252 2.435845 10 C s
312 -2.359547 12 N py 39 2.331772 2 N s
Vector 244 Occ=0.000000D+00 E= 2.509784D+00
MO Center= -5.8D-01, 1.6D+00, -1.0D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.483226 2 N s 68 -6.781387 3 O s
10 -4.839871 1 O s 310 -4.177429 12 N s
281 3.942075 11 C s 97 -3.837662 4 C s
70 3.589716 3 O py 101 -3.556087 4 C s
43 -3.325434 2 N s 159 3.296458 6 C s
Vector 245 Occ=0.000000D+00 E= 2.521633D+00
MO Center= 5.1D-02, 8.3D-01, -2.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.544066 7 H s 143 2.986456 5 C dyy
389 -2.945899 15 H s 170 -2.798974 6 C dxy
209 -2.770981 8 C dxy 252 -2.723374 10 C s
171 -2.677487 6 C dxz 113 -2.609222 4 C dxz
39 2.526956 2 N s 126 2.491342 5 C s
Vector 246 Occ=0.000000D+00 E= 2.536369D+00
MO Center= 6.1D-01, -9.8D-01, 4.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -5.449513 14 O s 159 5.155014 6 C s
256 -5.139258 10 C s 223 4.643004 9 O s
155 -4.307573 6 C s 209 3.964939 8 C dxy
257 -3.523118 10 C px 200 -3.247450 8 C py
281 -3.055396 11 C s 170 2.990539 6 C dxy
Vector 247 Occ=0.000000D+00 E= 2.560060D+00
MO Center= 2.7D-01, -1.2D+00, 3.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.204760 13 O s 223 -6.422655 9 O s
10 5.003207 1 O s 313 -4.776858 12 N pz
281 -4.711972 11 C s 195 4.327596 8 C px
155 4.276137 6 C s 368 -3.913490 14 O s
97 3.891000 4 C s 252 3.837133 10 C s
Vector 248 Occ=0.000000D+00 E= 2.571603D+00
MO Center= -7.5D-01, 1.0D+00, -1.2D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.340714 1 O s 159 6.639185 6 C s
68 -6.153479 3 O s 41 5.864725 2 N py
101 -4.605922 4 C s 42 4.286394 2 N pz
339 -3.647971 13 O s 13 3.550056 1 O pz
99 -3.512737 4 C py 72 -3.331293 3 O s
Vector 249 Occ=0.000000D+00 E= 2.598158D+00
MO Center= 6.6D-01, -1.3D+00, 4.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.444989 9 O s 159 -6.489999 6 C s
368 -3.875607 14 O s 256 3.715186 10 C s
194 -3.533688 8 C s 101 3.376119 4 C s
190 -3.350545 8 C s 252 -3.066554 10 C s
200 3.038065 8 C py 310 2.934390 12 N s
Vector 250 Occ=0.000000D+00 E= 2.681763D+00
MO Center= -1.9D-01, -1.7D+00, 4.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.376393 12 N s 97 3.373757 4 C s
281 -3.168347 11 C s 343 -2.915572 13 O s
372 -2.788416 14 O s 43 -2.700974 2 N s
326 2.441078 12 N dxz 256 -2.322013 10 C s
368 2.262752 14 O s 14 2.054828 1 O s
Vector 251 Occ=0.000000D+00 E= 2.689675D+00
MO Center= -7.5D-01, 1.9D+00, -1.2D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.797014 2 N s 314 3.634535 12 N s
57 3.376668 2 N dyz 14 -3.102263 1 O s
72 -2.605433 3 O s 68 2.021747 3 O s
256 -1.969080 10 C s 343 -1.952237 13 O s
54 1.866980 2 N dxy 259 -1.867876 10 C pz
Vector 252 Occ=0.000000D+00 E= 2.747719D+00
MO Center= 5.8D-01, 3.2D-01, 7.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.955352 8 C s 130 -3.879580 5 C s
252 3.201069 10 C s 283 3.116316 11 C py
97 -2.691990 4 C s 39 2.301946 2 N s
310 -2.280740 12 N s 99 1.927478 4 C py
372 1.869349 14 O s 101 1.801373 4 C s
Vector 253 Occ=0.000000D+00 E= 2.825574D+00
MO Center= 6.9D-01, 6.3D-01, 6.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.044157 2 N s 97 -2.532080 4 C s
223 2.246696 9 O s 159 -1.962092 6 C s
310 -1.852941 12 N s 314 -1.763357 12 N s
389 -1.757813 15 H s 283 1.713637 11 C py
196 1.513741 8 C py 101 1.502837 4 C s
Vector 254 Occ=0.000000D+00 E= 2.862923D+00
MO Center= 7.9D-01, 1.3D+00, 9.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.327906 7 H s 223 -3.923908 9 O s
155 3.702228 6 C s 97 -3.472313 4 C s
389 2.988061 15 H s 195 2.925346 8 C px
283 2.831104 11 C py 99 2.323553 4 C py
156 -2.277682 6 C px 159 2.267162 6 C s
Vector 255 Occ=0.000000D+00 E= 2.912924D+00
MO Center= 6.6D-01, 4.6D-01, 6.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.379277 5 C s 155 -5.907347 6 C s
128 -3.718015 5 C py 156 2.647112 6 C px
389 2.372581 15 H s 97 -2.191072 4 C s
252 -2.094196 10 C s 198 -2.005759 8 C s
158 1.954822 6 C pz 130 1.896880 5 C s
Vector 256 Occ=0.000000D+00 E= 2.932911D+00
MO Center= -8.9D-02, 1.1D-01, -1.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -4.821858 11 C s 155 4.445488 6 C s
126 -2.807814 5 C s 99 -2.299328 4 C py
389 -2.210092 15 H s 176 2.193135 7 H s
143 2.162298 5 C dyy 161 2.060446 6 C py
151 -1.964500 6 C s 122 1.894847 5 C s
Vector 257 Occ=0.000000D+00 E= 2.948346D+00
MO Center= 5.0D-01, 3.0D-01, 4.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.628781 6 C s 314 3.011215 12 N s
126 -2.919945 5 C s 176 1.821866 7 H s
223 -1.828160 9 O s 156 -1.810693 6 C px
158 -1.686205 6 C pz 159 -1.670786 6 C s
101 1.493597 4 C s 151 -1.451897 6 C s
Vector 258 Occ=0.000000D+00 E= 2.975873D+00
MO Center= 5.9D-01, 3.5D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.074831 6 C s 256 4.664609 10 C s
159 -4.487849 6 C s 126 -3.721220 5 C s
200 2.645808 8 C py 252 2.480236 10 C s
194 -2.413318 8 C s 287 -2.412920 11 C py
389 -2.418827 15 H s 161 2.343196 6 C py
Vector 259 Occ=0.000000D+00 E= 3.049053D+00
MO Center= -3.9D-02, 1.6D-01, 1.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.504149 5 C s 314 1.877493 12 N s
155 -1.754271 6 C s 252 -1.686615 10 C s
343 -1.591297 13 O s 122 -1.444213 5 C s
41 1.344390 2 N py 159 -1.335657 6 C s
68 -1.289250 3 O s 339 1.230895 13 O s
Vector 260 Occ=0.000000D+00 E= 3.080574D+00
MO Center= 4.6D-01, 4.9D-01, 4.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.060795 5 C s 155 -4.545293 6 C s
198 3.469569 8 C s 314 3.177798 12 N s
43 2.958350 2 N s 128 -2.577192 5 C py
97 -2.264595 4 C s 10 2.215848 1 O s
310 -2.045664 12 N s 122 -2.029431 5 C s
Vector 261 Occ=0.000000D+00 E= 3.099163D+00
MO Center= 3.7D-01, 5.3D-01, 3.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.416362 10 C s 159 3.401883 6 C s
155 2.566322 6 C s 281 -2.132743 11 C s
39 2.112603 2 N s 101 -1.969118 4 C s
14 -1.763972 1 O s 10 1.729891 1 O s
368 1.594175 14 O s 99 -1.553927 4 C py
Vector 262 Occ=0.000000D+00 E= 3.133032D+00
MO Center= -1.3D-01, 2.2D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.455065 6 C s 101 3.267333 4 C s
14 2.941105 1 O s 43 -2.947604 2 N s
97 -2.737924 4 C s 372 2.274232 14 O s
155 1.887163 6 C s 267 1.889046 10 C dxy
10 -1.876609 1 O s 343 -1.742418 13 O s
Vector 263 Occ=0.000000D+00 E= 3.149781D+00
MO Center= 5.8D-01, -1.6D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.174098 9 O s 198 6.300076 8 C s
155 -6.125973 6 C s 126 4.702789 5 C s
372 4.039584 14 O s 130 -3.808227 5 C s
101 2.855723 4 C s 194 2.836826 8 C s
195 -2.810286 8 C px 159 -2.787636 6 C s
Vector 264 Occ=0.000000D+00 E= 3.162895D+00
MO Center= 5.0D-01, -9.3D-01, 6.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.838104 12 N s 343 -6.200483 13 O s
339 5.832683 13 O s 223 4.709153 9 O s
198 4.019856 8 C s 126 3.442004 5 C s
256 -2.834638 10 C s 281 2.747866 11 C s
155 -2.521002 6 C s 130 -2.261760 5 C s
Vector 265 Occ=0.000000D+00 E= 3.180036D+00
MO Center= -5.8D-02, 4.6D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.783814 6 C s 314 -3.452019 12 N s
126 -2.983484 5 C s 194 -2.642985 8 C s
283 -2.612656 11 C py 368 -2.271590 14 O s
372 2.131277 14 O s 72 2.092765 3 O s
128 1.811796 5 C py 99 -1.763645 4 C py
Vector 266 Occ=0.000000D+00 E= 3.209493D+00
MO Center= -2.1D-01, 1.6D-01, -3.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.205385 2 N s 72 -7.644680 3 O s
101 -6.859943 4 C s 103 -5.414206 4 C py
314 -5.315944 12 N s 68 5.188022 3 O s
368 -5.135790 14 O s 372 4.895942 14 O s
10 4.797030 1 O s 223 4.556681 9 O s
Vector 267 Occ=0.000000D+00 E= 3.232723D+00
MO Center= -4.4D-01, 9.2D-01, -9.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.093157 1 O s 10 -8.713010 1 O s
43 -6.922200 2 N s 72 -5.397325 3 O s
45 5.265694 2 N py 198 -4.862011 8 C s
46 3.949599 2 N pz 314 -3.345487 12 N s
343 3.286536 13 O s 126 2.808510 5 C s
Vector 268 Occ=0.000000D+00 E= 3.237921D+00
MO Center= 2.0D-01, 1.3D+00, -6.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.447266 3 O s 101 6.561437 4 C s
159 -6.576232 6 C s 68 -6.185965 3 O s
103 5.074868 4 C py 45 -4.944229 2 N py
43 -4.122090 2 N s 194 3.991733 8 C s
155 -3.826959 6 C s 39 -3.445309 2 N s
Vector 269 Occ=0.000000D+00 E= 3.252979D+00
MO Center= -1.7D-01, -8.2D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.281283 14 O s 343 -8.963746 13 O s
368 -7.394874 14 O s 339 5.967839 13 O s
317 5.899709 12 N pz 315 5.080350 12 N px
14 4.984291 1 O s 10 -4.553834 1 O s
159 3.588096 6 C s 198 3.472259 8 C s
Vector 270 Occ=0.000000D+00 E= 3.260830D+00
MO Center= 2.3D-01, -1.1D-01, 1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.468118 14 O s 72 6.399606 3 O s
223 -6.140774 9 O s 343 -6.154385 13 O s
14 -5.785096 1 O s 368 -5.422945 14 O s
68 -5.341351 3 O s 10 5.106543 1 O s
339 4.847768 13 O s 155 3.955872 6 C s
Vector 271 Occ=0.000000D+00 E= 3.262597D+00
MO Center= -8.8D-02, -2.6D-01, 2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.384907 12 N s 43 9.102829 2 N s
72 -8.390326 3 O s 343 -7.644777 13 O s
159 7.373531 6 C s 101 -6.573967 4 C s
339 6.067719 13 O s 68 5.693456 3 O s
368 4.130775 14 O s 256 -3.624991 10 C s
Vector 272 Occ=0.000000D+00 E= 3.292311D+00
MO Center= 6.4D-01, 6.1D-01, 5.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.095917 9 O s 252 -5.734382 10 C s
198 4.878851 8 C s 72 3.732140 3 O s
97 3.195554 4 C s 68 -2.838709 3 O s
101 2.725090 4 C s 43 -2.698433 2 N s
195 -2.654507 8 C px 130 -2.434527 5 C s
Vector 273 Occ=0.000000D+00 E= 3.302690D+00
MO Center= -7.5D-03, -6.8D-04, 1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.289965 13 O s 72 -6.048265 3 O s
314 -5.305178 12 N s 198 -5.002629 8 C s
68 4.348173 3 O s 256 4.208719 10 C s
259 4.081455 10 C pz 372 -4.028449 14 O s
317 -3.903839 12 N pz 315 -3.873614 12 N px
Vector 274 Occ=0.000000D+00 E= 3.336437D+00
MO Center= 3.0D-01, 4.3D-01, 3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.847987 9 O s 252 -4.095585 10 C s
159 -3.394282 6 C s 126 3.340530 5 C s
195 -2.951774 8 C px 10 -2.706321 1 O s
43 -2.370778 2 N s 372 -2.062218 14 O s
368 2.040747 14 O s 155 -1.877625 6 C s
Vector 275 Occ=0.000000D+00 E= 3.345343D+00
MO Center= 3.9D-01, 6.8D-01, 4.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.457531 10 C s 194 -3.863886 8 C s
198 2.324556 8 C s 126 -2.261490 5 C s
372 2.252147 14 O s 314 -2.173332 12 N s
130 -2.141885 5 C s 368 -1.920441 14 O s
248 -1.773098 10 C s 281 1.749364 11 C s
Vector 276 Occ=0.000000D+00 E= 3.364249D+00
MO Center= 3.4D-01, 2.6D-01, 3.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.300462 4 C s 43 -2.883327 2 N s
159 2.570746 6 C s 14 2.392968 1 O s
126 -2.311067 5 C s 314 2.192528 12 N s
176 1.866883 7 H s 93 -1.831942 4 C s
45 1.613712 2 N py 194 -1.567141 8 C s
Vector 277 Occ=0.000000D+00 E= 3.382511D+00
MO Center= 4.6D-01, 8.8D-01, 4.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.029114 6 C s 194 -6.213095 8 C s
97 4.223378 4 C s 281 -4.148175 11 C s
128 4.110193 5 C py 126 -3.562031 5 C s
198 3.369222 8 C s 256 -3.074965 10 C s
99 -2.835341 4 C py 157 -2.825105 6 C py
Vector 278 Occ=0.000000D+00 E= 3.407778D+00
MO Center= 5.4D-01, 6.1D-01, 6.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.972026 5 C s 159 -6.138128 6 C s
256 4.903557 10 C s 343 4.440802 13 O s
339 -3.385001 13 O s 259 3.043770 10 C pz
314 -2.928829 12 N s 257 2.879145 10 C px
97 -2.844257 4 C s 194 2.773880 8 C s
Vector 279 Occ=0.000000D+00 E= 3.452791D+00
MO Center= 9.7D-01, 3.7D-01, 8.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.895521 6 C s 126 5.619485 5 C s
194 4.551723 8 C s 97 -3.547566 4 C s
252 -3.307972 10 C s 281 2.373347 11 C s
156 2.333558 6 C px 128 -2.288170 5 C py
158 2.129386 6 C pz 310 2.104421 12 N s
Vector 280 Occ=0.000000D+00 E= 3.468178D+00
MO Center= 8.2D-01, -5.5D-02, 6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.018666 6 C s 339 -2.741998 13 O s
97 2.686183 4 C s 101 -2.332646 4 C s
157 -1.889382 6 C py 343 1.850815 13 O s
212 -1.712138 8 C dyz 252 -1.638345 10 C s
131 -1.608017 5 C px 368 1.606343 14 O s
Vector 281 Occ=0.000000D+00 E= 3.487873D+00
MO Center= 2.8D-01, 1.4D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.932323 6 C s 97 2.821362 4 C s
252 -2.268421 10 C s 39 -1.965579 2 N s
68 1.969520 3 O s 126 -1.889548 5 C s
122 1.678274 5 C s 194 -1.681259 8 C s
281 1.598823 11 C s 266 -1.444999 10 C dxx
Vector 282 Occ=0.000000D+00 E= 3.517400D+00
MO Center= 5.1D-01, 7.8D-02, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.926811 11 C s 159 3.347423 6 C s
310 -3.285853 12 N s 101 -3.248150 4 C s
194 -3.080387 8 C s 254 -2.766892 10 C py
339 2.585774 13 O s 209 -2.469333 8 C dxy
223 -2.117326 9 O s 190 1.936846 8 C s
Vector 283 Occ=0.000000D+00 E= 3.524811D+00
MO Center= 6.1D-01, 5.3D-01, 5.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -5.083137 10 C s 159 4.804943 6 C s
101 -3.855280 4 C s 97 2.913010 4 C s
39 -2.891466 2 N s 195 -2.089026 8 C px
170 -1.847332 6 C dxy 314 1.791551 12 N s
194 -1.701197 8 C s 283 -1.689601 11 C py
Vector 284 Occ=0.000000D+00 E= 3.545800D+00
MO Center= 6.9D-02, 9.9D-01, 2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.030611 5 C s 252 -3.621368 10 C s
100 -3.429934 4 C pz 281 3.376393 11 C s
98 -2.984225 4 C px 97 -2.651374 4 C s
389 -2.101108 15 H s 129 -1.981594 5 C pz
282 1.937455 11 C px 283 -1.822951 11 C py
Vector 285 Occ=0.000000D+00 E= 3.559196D+00
MO Center= 7.3D-01, 1.3D-01, 5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.186604 11 C s 97 -4.253149 4 C s
194 3.538533 8 C s 252 -3.353202 10 C s
195 -3.241994 8 C px 253 -3.071193 10 C px
256 -2.804993 10 C s 198 2.403537 8 C s
283 2.400236 11 C py 254 -2.373964 10 C py
Vector 286 Occ=0.000000D+00 E= 3.576036D+00
MO Center= 3.4D-01, 3.0D-01, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.546078 4 C s 126 -5.981706 5 C s
281 -4.466692 11 C s 155 4.331110 6 C s
128 3.520401 5 C py 194 -3.381595 8 C s
159 2.966583 6 C s 156 -2.557448 6 C px
256 -2.393401 10 C s 257 -2.403607 10 C px
Vector 287 Occ=0.000000D+00 E= 3.602665D+00
MO Center= 2.0D-01, 1.1D-01, 1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.083565 11 C s 97 -5.179430 4 C s
194 4.727194 8 C s 252 -3.168198 10 C s
99 3.086585 4 C py 283 2.849463 11 C py
155 -2.614386 6 C s 198 -2.322302 8 C s
159 -2.137842 6 C s 257 1.983824 10 C px
Vector 288 Occ=0.000000D+00 E= 3.633814D+00
MO Center= -4.2D-02, 5.5D-01, -2.9D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.073786 8 C s 252 -3.760700 10 C s
155 -2.897772 6 C s 314 2.726246 12 N s
253 -2.160830 10 C px 343 -1.589107 13 O s
159 1.507796 6 C s 256 -1.498849 10 C s
99 1.442599 4 C py 195 -1.439442 8 C px
Vector 289 Occ=0.000000D+00 E= 3.642547D+00
MO Center= 5.0D-01, 7.9D-01, 6.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.961896 6 C s 161 -2.714788 6 C py
198 -2.420481 8 C s 159 2.317515 6 C s
281 2.318007 11 C s 130 2.085646 5 C s
128 2.054333 5 C py 126 -2.020441 5 C s
158 -1.821571 6 C pz 200 -1.805199 8 C py
Vector 290 Occ=0.000000D+00 E= 3.663487D+00
MO Center= 2.0D-01, 2.1D-02, 2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.795235 4 C s 281 -4.694888 11 C s
198 -3.200367 8 C s 99 -2.886389 4 C py
130 2.277312 5 C s 159 -2.217496 6 C s
196 2.227847 8 C py 157 2.015118 6 C py
194 2.007871 8 C s 283 -1.876846 11 C py
Vector 291 Occ=0.000000D+00 E= 3.678302D+00
MO Center= 1.1D-01, 2.6D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.388803 10 C s 194 -5.884062 8 C s
281 -5.730725 11 C s 97 4.597793 4 C s
126 -3.353534 5 C s 155 3.215024 6 C s
254 2.406300 10 C py 172 -2.324355 6 C dyy
122 2.227144 5 C s 389 -2.144063 15 H s
Vector 292 Occ=0.000000D+00 E= 3.695156D+00
MO Center= 2.6D-01, 4.6D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.987364 11 C s 254 -2.721916 10 C py
176 -2.688574 7 H s 253 2.227102 10 C px
314 -2.224991 12 N s 151 2.213558 6 C s
310 -2.192724 12 N s 122 -2.142022 5 C s
389 2.043647 15 H s 169 1.932799 6 C dxx
Vector 293 Occ=0.000000D+00 E= 3.730697D+00
MO Center= 4.2D-01, 3.1D-01, 3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.952073 4 C s 281 -4.638156 11 C s
252 4.177903 10 C s 283 -3.486688 11 C py
159 -3.468725 6 C s 126 -3.333406 5 C s
256 2.871556 10 C s 155 2.819350 6 C s
267 2.657886 10 C dxy 99 -2.577577 4 C py
Vector 294 Occ=0.000000D+00 E= 3.793812D+00
MO Center= -1.1D-01, 4.6D-01, 9.7D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.961220 15 H s 256 3.898688 10 C s
159 -3.481368 6 C s 143 -3.338864 5 C dyy
161 3.164018 6 C py 257 3.166456 10 C px
200 3.147890 8 C py 283 -2.569015 11 C py
115 -2.487904 4 C dyz 194 -2.282126 8 C s
Vector 295 Occ=0.000000D+00 E= 3.808100D+00
MO Center= 4.5D-01, 3.9D-02, 3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.635179 4 C s 194 -4.364813 8 C s
283 -3.999525 11 C py 99 -3.343535 4 C py
155 3.210616 6 C s 267 2.822113 10 C dxy
156 -2.455521 6 C px 253 2.398502 10 C px
211 2.284012 8 C dyy 281 -2.260542 11 C s
Vector 296 Occ=0.000000D+00 E= 3.819814D+00
MO Center= -8.2D-02, 5.3D-01, 9.1D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.487487 11 C s 155 3.089705 6 C s
176 3.031022 7 H s 151 -2.885861 6 C s
198 2.894413 8 C s 252 -2.739190 10 C s
126 -2.598412 5 C s 99 2.253079 4 C py
130 -2.218526 5 C s 97 -2.175948 4 C s
Vector 297 Occ=0.000000D+00 E= 3.860202D+00
MO Center= 2.3D-01, 6.8D-01, 2.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.288095 6 C s 114 -2.611452 4 C dyy
283 2.609565 11 C py 159 -2.519068 6 C s
101 2.387665 4 C s 209 2.111800 8 C dxy
298 2.078493 11 C dyy 95 2.066824 4 C py
277 2.060566 11 C s 72 1.944601 3 O s
Vector 298 Occ=0.000000D+00 E= 3.913813D+00
MO Center= -7.3D-02, 5.7D-01, -5.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.347034 10 C s 281 -8.054469 11 C s
97 6.718661 4 C s 194 -6.440469 8 C s
155 5.748479 6 C s 126 -5.716436 5 C s
159 4.070905 6 C s 254 3.383617 10 C py
101 -3.124494 4 C s 389 2.750598 15 H s
Vector 299 Occ=0.000000D+00 E= 3.923580D+00
MO Center= 2.9D-01, -4.2D-01, 5.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.715369 10 C s 281 -4.698938 11 C s
126 -4.328934 5 C s 194 -3.861371 8 C s
97 3.764240 4 C s 254 2.583730 10 C py
314 2.250304 12 N s 198 2.039377 8 C s
130 -1.921934 5 C s 389 -1.906316 15 H s
Vector 300 Occ=0.000000D+00 E= 3.952890D+00
MO Center= 1.0D+00, 1.6D+00, 1.2D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.246456 8 C s 130 -2.658441 5 C s
101 2.217566 4 C s 126 2.109893 5 C s
159 -1.771727 6 C s 100 -1.606056 4 C pz
43 -1.528315 2 N s 257 -1.162981 10 C px
283 -1.154850 11 C py 98 -1.123158 4 C px
Vector 301 Occ=0.000000D+00 E= 3.965959D+00
MO Center= 7.4D-01, 5.0D-01, 7.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 -4.751289 6 C dxy 176 4.742274 7 H s
155 4.669264 6 C s 281 -3.987873 11 C s
171 -3.640341 6 C dxz 254 2.610861 10 C py
126 -2.498331 5 C s 161 -2.389393 6 C py
209 -2.396375 8 C dxy 173 -2.252859 6 C dyz
Vector 302 Occ=0.000000D+00 E= 3.982739D+00
MO Center= 2.3D-01, 7.2D-01, 3.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.887109 5 C s 97 -6.913032 4 C s
155 -6.034020 6 C s 281 5.768493 11 C s
122 -5.141398 5 C s 143 -4.720593 5 C dyy
389 4.609259 15 H s 151 3.561402 6 C s
176 -3.546632 7 H s 252 -3.202720 10 C s
Vector 303 Occ=0.000000D+00 E= 4.005525D+00
MO Center= 9.0D-01, 1.8D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.550069 6 C s 155 3.367956 6 C s
126 -2.813184 5 C s 194 -2.670923 8 C s
281 -2.136596 11 C s 101 -2.066429 4 C s
252 1.914117 10 C s 170 1.731077 6 C dxy
97 1.715594 4 C s 209 1.678808 8 C dxy
Vector 304 Occ=0.000000D+00 E= 4.077358D+00
MO Center= 4.7D-01, 1.7D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.115806 4 C s 298 -4.007912 11 C dyy
97 -3.796799 4 C s 277 -3.471251 11 C s
151 3.105346 6 C s 281 3.081577 11 C s
114 2.815736 4 C dyy 172 2.631195 6 C dyy
198 2.587510 8 C s 176 -2.544293 7 H s
Vector 305 Occ=0.000000D+00 E= 4.128434D+00
MO Center= 8.6D-01, 4.4D-01, 7.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.940988 15 H s 252 -2.622881 10 C s
143 -2.569865 5 C dyy 209 2.447830 8 C dxy
171 2.352912 6 C dxz 159 2.266126 6 C s
170 2.219962 6 C dxy 176 -2.188077 7 H s
97 1.924917 4 C s 223 -1.865780 9 O s
Vector 306 Occ=0.000000D+00 E= 4.153828D+00
MO Center= 6.6D-01, 1.1D+00, 7.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.537293 4 C s 126 -3.475185 5 C s
256 3.219304 10 C s 252 -2.799844 10 C s
194 2.425783 8 C s 200 2.306995 8 C py
257 2.301884 10 C px 161 2.239046 6 C py
281 -1.977791 11 C s 93 -1.878079 4 C s
Vector 307 Occ=0.000000D+00 E= 4.216875D+00
MO Center= 9.8D-01, 1.6D+00, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.726942 6 C s 159 -5.830388 6 C s
127 -4.575290 5 C px 126 -4.516580 5 C s
157 4.520979 6 C py 198 -4.026014 8 C s
156 -3.686582 6 C px 99 -3.584754 4 C py
101 3.597135 4 C s 129 -3.286435 5 C pz
Vector 308 Occ=0.000000D+00 E= 4.252990D+00
MO Center= 1.0D+00, 5.8D-01, 9.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.282337 7 H s 159 3.863568 6 C s
171 -3.338375 6 C dxz 252 2.884925 10 C s
101 -2.853943 4 C s 155 -2.704766 6 C s
389 -2.691820 15 H s 194 2.443559 8 C s
281 -2.398332 11 C s 143 2.327408 5 C dyy
Vector 309 Occ=0.000000D+00 E= 4.308337D+00
MO Center= 1.3D-01, 5.6D-01, 2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 4.056219 11 C dyy 115 -3.390646 4 C dyz
209 3.008044 8 C dxy 281 2.875835 11 C s
170 2.853868 6 C dxy 151 -2.682636 6 C s
172 -2.629036 6 C dyy 198 2.601759 8 C s
277 2.608303 11 C s 266 -2.573142 10 C dxx
Vector 310 Occ=0.000000D+00 E= 4.400492D+00
MO Center= -5.5D-01, -9.9D-01, -7.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.212816 11 C py 99 2.784115 4 C py
198 -2.542126 8 C s 97 -2.089110 4 C s
253 -1.807574 10 C px 281 1.652380 11 C s
101 -1.565534 4 C s 130 1.563439 5 C s
343 1.553193 13 O s 317 -1.486010 12 N pz
Vector 311 Occ=0.000000D+00 E= 4.436964D+00
MO Center= -7.8D-01, 7.1D-01, -8.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.732045 6 C s 101 -6.652355 4 C s
103 -3.399625 4 C py 131 -3.149475 5 C px
72 -2.704041 3 O s 104 -2.622023 4 C pz
45 2.491220 2 N py 133 -2.187765 5 C pz
130 -2.044203 5 C s 160 -1.981623 6 C px
Vector 312 Occ=0.000000D+00 E= 4.523552D+00
MO Center= -2.8D-02, 4.9D-01, 9.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.649103 11 C s 126 3.417218 5 C s
97 2.458420 4 C s 277 1.582546 11 C s
93 -1.261084 4 C s 223 1.217093 9 O s
132 1.158075 5 C py 249 1.149778 10 C px
176 -1.100747 7 H s 122 -1.026556 5 C s
Vector 313 Occ=0.000000D+00 E= 4.609289D+00
MO Center= -2.0D-01, -9.4D-01, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.890477 4 C s 198 2.711042 8 C s
389 -2.602413 15 H s 143 2.220309 5 C dyy
159 -2.002615 6 C s 97 1.954335 4 C s
176 1.954400 7 H s 103 1.804152 4 C py
252 -1.765631 10 C s 133 1.614141 5 C pz
Vector 314 Occ=0.000000D+00 E= 4.691373D+00
MO Center= -6.4D-01, 1.5D+00, -8.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.278505 2 N s 126 -2.002219 5 C s
252 1.858070 10 C s 101 1.842218 4 C s
122 1.658080 5 C s 114 -1.626338 4 C dyy
248 -1.611138 10 C s 93 -1.545242 4 C s
159 -1.432296 6 C s 298 1.378775 11 C dyy
Vector 315 Occ=0.000000D+00 E= 4.749292D+00
MO Center= 1.2D-01, -2.7D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.604849 15 H s 176 -3.143718 7 H s
143 -2.917051 5 C dyy 97 -2.552965 4 C s
171 2.311976 6 C dxz 310 -2.075388 12 N s
93 2.002808 4 C s 159 -1.713771 6 C s
144 -1.689514 5 C dyz 101 1.646706 4 C s
Vector 316 Occ=0.000000D+00 E= 4.804759D+00
MO Center= -4.7D-01, 1.3D+00, -5.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.188012 6 C s 126 2.129437 5 C s
256 -1.576929 10 C s 298 -1.211927 11 C dyy
257 -1.096461 10 C px 283 -1.089293 11 C py
48 1.033116 2 N dxy 99 -1.006415 4 C py
54 -0.987169 2 N dxy 132 0.975916 5 C py
Vector 317 Occ=0.000000D+00 E= 4.828699D+00
MO Center= 8.4D-01, 5.3D-01, 9.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.240631 6 C s 194 1.635769 8 C s
389 1.432258 15 H s 177 -1.325334 7 H s
160 1.271061 6 C px 130 1.236438 5 C s
176 -1.201906 7 H s 126 1.184151 5 C s
200 -1.156354 8 C py 201 -1.155019 8 C pz
Vector 318 Occ=0.000000D+00 E= 4.853447D+00
MO Center= -2.4D-01, -6.2D-01, 4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.683381 10 C s 256 2.375265 10 C s
281 -2.200655 11 C s 200 1.702773 8 C py
257 1.622779 10 C px 159 -1.567189 6 C s
310 -1.412769 12 N s 283 1.361420 11 C py
161 1.222197 6 C py 259 1.114037 10 C pz
Vector 319 Occ=0.000000D+00 E= 4.863791D+00
MO Center= -7.6D-01, 1.2D+00, -9.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.812567 10 C s 281 -2.356904 11 C s
126 -2.054227 5 C s 155 1.548650 6 C s
310 -1.471809 12 N s 97 1.234337 4 C s
39 1.199159 2 N s 389 -1.133059 15 H s
128 1.057932 5 C py 122 1.030939 5 C s
Vector 320 Occ=0.000000D+00 E= 4.898312D+00
MO Center= -4.2D-01, -1.6D+00, 1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.048960 11 C s 97 -3.251453 4 C s
252 -2.983947 10 C s 155 -2.524766 6 C s
126 1.715207 5 C s 254 -1.547351 10 C py
223 1.413986 9 O s 198 1.274960 8 C s
196 1.218644 8 C py 253 1.208766 10 C px
Vector 321 Occ=0.000000D+00 E= 4.994915D+00
MO Center= -4.7D-01, 5.6D-01, -4.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.299549 3 O s 310 2.246938 12 N s
45 -1.708508 2 N py 14 -1.621195 1 O s
281 -1.372365 11 C s 95 1.352702 4 C py
298 1.354657 11 C dyy 277 1.121090 11 C s
97 1.107308 4 C s 268 -1.094457 10 C dxz
Vector 322 Occ=0.000000D+00 E= 5.001000D+00
MO Center= -1.9D-01, -1.7D+00, 4.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.009940 13 O s 372 -2.155413 14 O s
317 -1.970966 12 N pz 315 -1.889398 12 N px
310 -1.449405 12 N s 314 -1.449243 12 N s
256 1.432916 10 C s 259 1.355325 10 C pz
97 1.238571 4 C s 328 -1.192668 12 N dyz
Vector 323 Occ=0.000000D+00 E= 5.022191D+00
MO Center= -5.5D-01, 1.4D+00, -9.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.364518 8 C s 14 -1.533135 1 O s
343 -1.530491 13 O s 130 -1.515161 5 C s
97 -1.371437 4 C s 317 1.141923 12 N pz
159 1.106728 6 C s 372 1.075166 14 O s
161 0.995971 6 C py 131 -0.967583 5 C px
Vector 324 Occ=0.000000D+00 E= 5.043066D+00
MO Center= -1.0D+00, 2.1D+00, -1.7D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 1.670144 10 C s 257 -1.270054 10 C px
161 -1.201492 6 C py 155 1.073769 6 C s
101 1.067917 4 C s 256 -1.063443 10 C s
131 1.042598 5 C px 281 -1.001277 11 C s
104 0.995407 4 C pz 7 -0.978273 1 O px
Vector 325 Occ=0.000000D+00 E= 5.045053D+00
MO Center= -4.5D-01, -8.6D-01, -9.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -4.973010 10 C s 198 4.875824 8 C s
257 -3.876116 10 C px 259 -3.492892 10 C pz
159 2.809071 6 C s 372 2.820213 14 O s
315 2.753217 12 N px 72 2.698937 3 O s
45 -2.560907 2 N py 14 -2.452241 1 O s
Vector 326 Occ=0.000000D+00 E= 5.056392D+00
MO Center= -6.0D-01, -4.8D-01, -3.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.515858 6 C s 198 -2.102378 8 C s
200 -2.032283 8 C py 281 -1.731481 11 C s
314 1.705843 12 N s 130 1.409419 5 C s
14 1.316845 1 O s 258 1.234019 10 C py
256 -1.214582 10 C s 160 1.179444 6 C px
Vector 327 Occ=0.000000D+00 E= 5.058090D+00
MO Center= -7.0D-01, -2.0D+00, -3.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.519038 6 C s 256 -2.278920 10 C s
257 -2.047432 10 C px 97 1.624244 4 C s
14 1.464485 1 O s 283 -1.397207 11 C py
287 1.389672 11 C py 281 -1.368209 11 C s
200 -1.326020 8 C py 45 1.293603 2 N py
Vector 328 Occ=0.000000D+00 E= 5.073991D+00
MO Center= -1.6D-01, -6.8D-01, 1.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.250159 8 C s 314 -2.252132 12 N s
130 -2.181265 5 C s 43 -1.992888 2 N s
281 -1.888472 11 C s 159 -1.745103 6 C s
101 1.673999 4 C s 97 1.629385 4 C s
194 -1.384934 8 C s 343 1.305358 13 O s
Vector 329 Occ=0.000000D+00 E= 5.088697D+00
MO Center= -4.5D-01, 1.1D+00, -7.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.346931 8 C s 130 -3.284852 5 C s
101 3.228869 4 C s 256 -3.163073 10 C s
257 -2.309979 10 C px 259 -2.108233 10 C pz
43 2.058369 2 N s 57 1.946705 2 N dyz
115 -1.824722 4 C dyz 102 1.709048 4 C px
Vector 330 Occ=0.000000D+00 E= 5.116197D+00
MO Center= 1.3D+00, -8.6D-01, 7.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.639270 6 C s 201 -1.925030 8 C pz
257 -1.737017 10 C px 256 -1.524819 10 C s
200 -1.509179 8 C py 314 -1.430820 12 N s
161 -1.415544 6 C py 198 -1.180197 8 C s
222 1.168814 9 O pz 252 -1.172875 10 C s
Vector 331 Occ=0.000000D+00 E= 5.150783D+00
MO Center= 8.4D-01, 1.3D+00, 9.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.528274 5 C dyy 151 -2.125625 6 C s
169 -1.960149 6 C dxx 171 -1.907129 6 C dxz
122 1.797219 5 C s 314 -1.742229 12 N s
256 1.665123 10 C s 152 1.601000 6 C px
259 1.547281 10 C pz 123 1.455900 5 C px
Vector 332 Occ=0.000000D+00 E= 5.197527D+00
MO Center= -2.7D-01, -1.4D+00, 1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.223375 12 N s 314 -5.783052 12 N s
281 -3.855818 11 C s 155 3.455347 6 C s
126 -3.217575 5 C s 39 3.018567 2 N s
43 -2.745742 2 N s 194 -2.758846 8 C s
343 2.442533 13 O s 248 -2.287391 10 C s
Vector 333 Occ=0.000000D+00 E= 5.237774D+00
MO Center= -4.9D-01, 1.3D+00, -7.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.415930 2 N s 281 -3.433520 11 C s
43 -3.381699 2 N s 93 -3.284702 4 C s
126 -3.216672 5 C s 114 -2.710215 4 C dyy
252 2.506107 10 C s 159 2.318626 6 C s
100 2.306553 4 C pz 279 2.171160 11 C py
Vector 334 Occ=0.000000D+00 E= 5.356790D+00
MO Center= 5.1D-01, -1.6D+00, 5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 3.614339 10 C s 200 3.122864 8 C py
159 -2.804265 6 C s 161 2.757373 6 C py
257 2.762345 10 C px 155 2.513221 6 C s
201 1.866665 8 C pz 126 -1.724190 5 C s
196 -1.731029 8 C py 157 -1.688348 6 C py
Vector 335 Occ=0.000000D+00 E= 5.429762D+00
MO Center= -2.4D-01, -1.7D+00, 3.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 2.375827 12 N dxz 198 1.838913 8 C s
312 -1.581001 12 N py 155 -1.521881 6 C s
57 -1.379108 2 N dyz 327 -1.346794 12 N dyy
101 1.295559 4 C s 268 -1.219873 10 C dxz
254 -1.118930 10 C py 194 1.095227 8 C s
Vector 336 Occ=0.000000D+00 E= 5.464841D+00
MO Center= -6.6D-02, 1.4D-01, -2.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.438130 2 N dyz 155 -2.235860 6 C s
126 2.123378 5 C s 267 2.055180 10 C dxy
196 2.022974 8 C py 328 1.639226 12 N dyz
277 1.629126 11 C s 100 -1.539627 4 C pz
270 1.538413 10 C dyz 253 1.524550 10 C px
Vector 337 Occ=0.000000D+00 E= 5.471654D+00
MO Center= -2.1D-01, 1.9D-01, -3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.740144 11 C py 57 2.347705 2 N dyz
97 -2.295184 4 C s 253 -2.241479 10 C px
281 1.954689 11 C s 99 1.918490 4 C py
161 1.793218 6 C py 114 -1.773672 4 C dyy
267 -1.731680 10 C dxy 279 1.652484 11 C py
Vector 338 Occ=0.000000D+00 E= 5.478006D+00
MO Center= -9.0D-01, 1.4D+00, -1.3D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.642081 4 C dyz 56 -1.953546 2 N dyy
58 1.833227 2 N dzz 281 -1.713395 11 C s
113 1.397111 4 C dxz 55 1.242328 2 N dxz
42 1.227033 2 N pz 99 -1.197434 4 C py
8 -1.178726 1 O py 116 1.169937 4 C dzz
Vector 339 Occ=0.000000D+00 E= 6.339909D+00
MO Center= -5.9D-01, -1.8D+00, 1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 2.306552 10 C s 310 2.273113 12 N s
198 -2.071950 8 C s 314 -1.881963 12 N s
306 -1.848605 12 N s 326 -1.495592 12 N dxz
329 -1.416901 12 N dzz 324 -1.368773 12 N dxx
257 1.325626 10 C px 259 1.192531 10 C pz
Vector 340 Occ=0.000000D+00 E= 6.348337D+00
MO Center= 9.2D-01, -1.8D-01, 2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 2.313595 8 C s 176 2.130548 7 H s
209 -2.072686 8 C dxy 171 -1.863831 6 C dxz
208 1.792700 8 C dxx 39 -1.600580 2 N s
191 1.565981 8 C px 220 1.541626 9 O px
169 -1.444275 6 C dxx 122 1.414179 5 C s
Vector 341 Occ=0.000000D+00 E= 6.381545D+00
MO Center= 3.1D-01, 7.9D-01, -3.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.330572 8 C dxy 171 1.587468 6 C dxz
191 -1.590132 8 C px 176 -1.539341 7 H s
115 -1.494244 4 C dyz 66 1.423490 3 O py
56 1.407384 2 N dyy 298 1.392798 11 C dyy
314 1.355286 12 N s 39 -1.322661 2 N s
Vector 342 Occ=0.000000D+00 E= 6.437983D+00
MO Center= -1.1D+00, 2.2D+00, -1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.960334 2 N py 14 1.624445 1 O s
99 -1.632415 4 C py 41 1.514363 2 N py
38 1.490828 2 N pz 72 -1.357105 3 O s
9 1.347065 1 O pz 68 -1.296718 3 O s
10 1.289351 1 O s 66 1.277723 3 O py
Vector 343 Occ=0.000000D+00 E= 6.440120D+00
MO Center= -3.9D-01, -2.7D+00, 6.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 2.048189 12 N pz 343 -1.766579 13 O s
307 1.660875 12 N px 313 1.491158 12 N pz
328 -1.477783 12 N dyz 372 1.440708 14 O s
338 1.396311 13 O pz 368 1.313285 14 O s
325 -1.281212 12 N dxy 339 -1.238596 13 O s
Vector 344 Occ=0.000000D+00 E= 6.727283D+00
MO Center= -1.1D+00, 2.3D+00, -1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.415563 11 C s 19 -1.260444 1 O dxy
78 -0.828477 3 O dxz 159 0.768107 6 C s
126 -0.739242 5 C s 99 0.653849 4 C py
252 -0.650171 10 C s 25 0.611909 1 O dxy
22 0.551263 1 O dyz 101 -0.548416 4 C s
Vector 345 Occ=0.000000D+00 E= 6.740874D+00
MO Center= -3.7D-01, -2.8D+00, 7.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.161910 4 C s 155 1.109114 6 C s
283 -1.077048 11 C py 194 -1.042645 8 C s
256 0.823925 10 C s 351 -0.785811 13 O dyz
198 -0.710452 8 C s 347 0.700724 13 O dxx
252 -0.687724 10 C s 377 -0.688057 14 O dxy
Vector 346 Occ=0.000000D+00 E= 6.755389D+00
MO Center= -9.9D-01, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.958784 3 O dxz 19 0.912413 1 O dxy
39 -0.750891 2 N s 198 0.673578 8 C s
281 0.623198 11 C s 20 -0.618788 1 O dxz
130 -0.615243 5 C s 99 0.586549 4 C py
81 0.506985 3 O dzz 77 0.501437 3 O dxy
Vector 347 Occ=0.000000D+00 E= 6.779092D+00
MO Center= -4.2D-01, -2.6D+00, 4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.932904 4 C s 281 -1.484306 11 C s
283 -1.317445 11 C py 103 1.066807 4 C py
101 0.996665 4 C s 99 -0.881936 4 C py
253 0.820072 10 C px 377 -0.790645 14 O dxy
198 0.667862 8 C s 200 -0.634535 8 C py
Vector 348 Occ=0.000000D+00 E= 6.799428D+00
MO Center= 2.0D+00, -1.3D+00, 9.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.069321 9 O dyz 232 -0.862825 9 O dxy
343 -0.726185 13 O s 236 0.685269 9 O dzz
283 0.656751 11 C py 281 0.647968 11 C s
252 -0.614119 10 C s 99 0.593753 4 C py
241 -0.586024 9 O dyz 97 -0.566085 4 C s
Vector 349 Occ=0.000000D+00 E= 6.819893D+00
MO Center= -9.1D-01, 1.9D+00, -1.4D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.671402 2 N s 101 -1.182733 4 C s
159 1.127596 6 C s 78 -0.959269 3 O dxz
281 -0.928365 11 C s 99 -0.917034 4 C py
103 -0.781091 4 C py 314 -0.776455 12 N s
72 -0.699975 3 O s 132 0.660008 5 C py
Vector 350 Occ=0.000000D+00 E= 6.829220D+00
MO Center= -6.3D-01, -1.7D+00, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.024043 12 N s 194 -1.251838 8 C s
159 1.207236 6 C s 256 -1.173455 10 C s
380 1.023930 14 O dyz 281 -0.878422 11 C s
101 -0.849406 4 C s 348 -0.845365 13 O dxy
254 0.832386 10 C py 343 -0.786849 13 O s
Vector 351 Occ=0.000000D+00 E= 6.836539D+00
MO Center= -7.3D-01, -1.5D+00, -9.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.248539 12 N pz 343 -1.031091 13 O s
368 1.005164 14 O s 311 0.962688 12 N px
99 -0.954357 4 C py 339 -0.932344 13 O s
380 -0.927248 14 O dyz 41 0.889532 2 N py
348 -0.884176 13 O dxy 126 0.875282 5 C s
Vector 352 Occ=0.000000D+00 E= 6.839928D+00
MO Center= -7.5D-01, 4.3D-01, -9.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.376884 2 N py 68 -1.151336 3 O s
256 1.156151 10 C s 252 1.016972 10 C s
10 1.008571 1 O s 314 -0.874596 12 N s
348 0.865431 13 O dxy 259 0.802766 10 C pz
42 0.791852 2 N pz 368 -0.753087 14 O s
Vector 353 Occ=0.000000D+00 E= 6.861648D+00
MO Center= 2.2D+00, -1.2D+00, 1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.505825 8 C dxy 314 -1.311044 12 N s
212 1.077837 8 C dyz 235 1.075755 9 O dyz
233 1.065004 9 O dxz 170 1.006431 6 C dxy
266 -1.009304 10 C dxx 298 0.970957 11 C dyy
248 -0.948706 10 C s 126 0.918623 5 C s
Vector 354 Occ=0.000000D+00 E= 6.933441D+00
MO Center= -1.0D+00, 2.5D+00, -1.7D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.471487 11 C s 77 1.314901 3 O dxy
99 1.062037 4 C py 126 -1.035014 5 C s
83 -0.950216 3 O dxy 283 0.850956 11 C py
20 0.781547 1 O dxz 54 -0.622898 2 N dxy
80 -0.613545 3 O dyz 26 -0.590290 1 O dxz
Vector 355 Occ=0.000000D+00 E= 6.948004D+00
MO Center= -3.5D-01, -2.8D+00, 7.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.376534 11 C py 97 1.331918 4 C s
253 0.863354 10 C px 194 -0.827770 8 C s
348 0.829584 13 O dxy 252 -0.792459 10 C s
352 0.709070 13 O dzz 99 -0.663106 4 C py
380 0.647965 14 O dyz 155 0.629673 6 C s
Vector 356 Occ=0.000000D+00 E= 6.969036D+00
MO Center= -1.0D+00, 1.6D+00, -1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.674589 4 C s 126 -1.475755 5 C s
281 -1.452940 11 C s 77 1.008414 3 O dxy
252 0.827280 10 C s 155 0.741182 6 C s
83 -0.693137 3 O dxy 19 -0.657841 1 O dxy
159 0.651336 6 C s 161 -0.641323 6 C py
Vector 357 Occ=0.000000D+00 E= 6.988087D+00
MO Center= -7.2D-01, -2.1D+00, 1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.183032 11 C s 252 -2.691215 10 C s
155 -1.587338 6 C s 254 -1.488625 10 C py
126 1.467029 5 C s 97 -1.241581 4 C s
253 1.176343 10 C px 196 1.124997 8 C py
282 0.840619 11 C px 283 -0.814190 11 C py
Vector 358 Occ=0.000000D+00 E= 7.032279D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -1.090446 9 O dyz 233 1.051502 9 O dxz
241 0.808760 9 O dyz 239 -0.771261 9 O dxz
231 -0.740475 9 O dxx 254 -0.707951 10 C py
253 -0.695049 10 C px 281 0.667557 11 C s
159 0.663764 6 C s 212 0.563434 8 C dyz
Vector 359 Occ=0.000000D+00 E= 7.040311D+00
MO Center= -1.0D+00, 2.4D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.229277 3 O dyz 155 -1.045833 6 C s
41 -1.018392 2 N py 22 -0.852803 1 O dyz
86 -0.856072 3 O dyz 10 -0.793564 1 O s
99 0.783905 4 C py 68 0.767395 3 O s
42 -0.725332 2 N pz 97 -0.646480 4 C s
Vector 360 Occ=0.000000D+00 E= 7.046651D+00
MO Center= -4.8D-01, -2.7D+00, 5.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.326210 11 C s 97 -1.079404 4 C s
349 -0.948819 13 O dxz 252 -0.943070 10 C s
313 0.874170 12 N pz 378 0.781956 14 O dxz
339 -0.742442 13 O s 368 0.728496 14 O s
377 -0.691701 14 O dxy 194 0.686770 8 C s
Vector 361 Occ=0.000000D+00 E= 7.178007D+00
MO Center= -5.6D-01, -2.4D+00, 4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -1.611015 12 N s 281 1.602798 11 C s
314 -1.499708 12 N s 312 -1.403810 12 N py
256 1.237876 10 C s 97 -1.125661 4 C s
254 -1.078816 10 C py 99 1.002268 4 C py
377 -1.007187 14 O dxy 351 0.975256 13 O dyz
Vector 362 Occ=0.000000D+00 E= 7.181936D+00
MO Center= -1.0D+00, 2.0D+00, -1.6D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.375507 2 N s 97 -2.209872 4 C s
283 1.762534 11 C py 43 1.654903 2 N s
100 1.537165 4 C pz 252 1.502949 10 C s
42 1.341054 2 N pz 41 -1.212538 2 N py
80 -1.088680 3 O dyz 86 1.027586 3 O dyz
Vector 363 Occ=0.000000D+00 E= 7.275682D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.379467 6 C s 155 -2.036244 6 C s
211 -1.754471 8 C dyy 223 1.629328 9 O s
209 1.350732 8 C dxy 151 1.280453 6 C s
256 -1.266193 10 C s 200 -1.186568 8 C py
101 -1.155281 4 C s 210 1.150099 8 C dxz
Vector 364 Occ=0.000000D+00 E= 7.285679D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.963542 9 O s 252 -4.084714 10 C s
155 -2.988150 6 C s 195 -2.970625 8 C px
208 -2.650657 8 C dxx 194 2.368941 8 C s
126 2.201597 5 C s 224 -2.211747 9 O px
196 2.089732 8 C py 225 1.979624 9 O py
Vector 365 Occ=0.000000D+00 E= 7.382698D+00
MO Center= -9.3D-01, 2.2D+00, -1.5D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.510780 3 O s 10 2.832345 1 O s
43 2.457477 2 N s 198 2.338194 8 C s
256 -2.175596 10 C s 70 -1.723945 3 O py
39 -1.609632 2 N s 281 -1.558781 11 C s
101 1.458647 4 C s 35 -1.394218 2 N s
Vector 366 Occ=0.000000D+00 E= 7.385341D+00
MO Center= -5.3D-01, -2.5D+00, 4.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.206129 14 O s 339 3.030428 13 O s
314 2.790631 12 N s 155 2.261007 6 C s
126 -1.953900 5 C s 312 1.872636 12 N py
194 -1.540506 8 C s 198 -1.542326 8 C s
310 -1.424965 12 N s 223 -1.365177 9 O s
Vector 367 Occ=0.000000D+00 E= 7.430337D+00
MO Center= -5.7D-01, -2.1D+00, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.936082 13 O s 368 -3.892641 14 O s
313 -2.680257 12 N pz 311 -2.402148 12 N px
68 1.637578 3 O s 252 1.264637 10 C s
10 -1.197913 1 O s 342 -1.191187 13 O pz
41 -1.162419 2 N py 369 -1.153702 14 O px
Vector 368 Occ=0.000000D+00 E= 7.450914D+00
MO Center= -1.0D+00, 1.7D+00, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.087422 1 O s 68 -4.094542 3 O s
41 3.463029 2 N py 99 -3.452680 4 C py
281 -3.011656 11 C s 42 2.582795 2 N pz
97 2.510294 4 C s 283 -2.417729 11 C py
13 1.765210 1 O pz 155 1.696233 6 C s
Vector 369 Occ=0.000000D+00 E= 8.567293D+00
MO Center= -3.9D-01, 1.3D-01, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.400406 11 C s 281 3.460357 11 C s
93 3.339815 4 C s 97 3.354538 4 C s
248 2.854384 10 C s 43 -2.438957 2 N s
252 2.414505 10 C s 289 -2.305893 11 C dxx
294 -2.308581 11 C dzz 292 -2.231773 11 C dyy
Vector 370 Occ=0.000000D+00 E= 8.647841D+00
MO Center= 7.5D-01, 1.2D+00, 9.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.847922 5 C s 151 4.439779 6 C s
155 4.072744 6 C s 126 3.503971 5 C s
159 -2.474964 6 C s 101 2.447507 4 C s
137 -2.150647 5 C dyy 139 -2.144567 5 C dzz
168 -2.147991 6 C dzz 134 -2.133495 5 C dxx
Vector 371 Occ=0.000000D+00 E= 8.798595D+00
MO Center= -3.9D-02, 1.5D-01, 1.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.716519 4 C s 252 -5.707321 10 C s
248 -4.268880 10 C s 93 4.117537 4 C s
314 3.148525 12 N s 43 -2.418743 2 N s
260 2.185902 10 C dxx 265 2.187524 10 C dzz
263 2.175726 10 C dyy 105 -2.141138 4 C dxx
Vector 372 Occ=0.000000D+00 E= 8.850401D+00
MO Center= 1.4D+00, -3.2D-01, 8.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.605751 8 C s 190 5.729649 8 C s
198 -3.186352 8 C s 202 -2.952369 8 C dxx
205 -2.931929 8 C dyy 207 -2.920984 8 C dzz
159 -2.671621 6 C s 208 -2.646581 8 C dxx
211 -2.535804 8 C dyy 213 -2.537978 8 C dzz
Vector 373 Occ=0.000000D+00 E= 8.948725D+00
MO Center= 7.7D-01, 8.8D-01, 8.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.167807 6 C s 126 -6.418984 5 C s
159 -4.855401 6 C s 194 -3.609149 8 C s
151 3.544433 6 C s 122 -3.292850 5 C s
256 2.452989 10 C s 281 2.362492 11 C s
101 2.304774 4 C s 169 -2.180645 6 C dxx
Vector 374 Occ=0.000000D+00 E= 9.015549D+00
MO Center= -2.2D-01, 2.4D-01, -7.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.356756 11 C s 97 -8.301782 4 C s
252 -6.921648 10 C s 126 4.382132 5 C s
277 3.466462 11 C s 155 -3.363776 6 C s
43 2.930812 2 N s 93 -2.834766 4 C s
248 -2.774683 10 C s 194 2.751411 8 C s
Vector 375 Occ=0.000000D+00 E= 1.270631D+01
MO Center= -7.5D-01, 8.9D-01, -8.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.060513 2 N s 35 5.847323 2 N s
306 -3.620515 12 N s 310 -3.627593 12 N s
47 -2.765233 2 N dxx 50 -2.744745 2 N dyy
52 -2.755615 2 N dzz 198 2.348454 8 C s
53 -2.251730 2 N dxx 56 -2.249920 2 N dyy
Vector 376 Occ=0.000000D+00 E= 1.271730D+01
MO Center= -5.0D-01, -1.1D+00, -4.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.217024 12 N s 306 5.796273 12 N s
39 4.127025 2 N s 35 3.526505 2 N s
318 -2.751724 12 N dxx 321 -2.762576 12 N dyy
323 -2.752684 12 N dzz 256 2.496427 10 C s
324 -2.289708 12 N dxx 327 -2.286423 12 N dyy
Vector 377 Occ=0.000000D+00 E= 1.779184D+01
MO Center= 1.6D-01, -1.1D+00, 9.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.712169 12 N s 223 -4.390962 9 O s
219 -4.161556 9 O s 364 3.964321 14 O s
43 -3.770525 2 N s 368 3.539023 14 O s
335 3.259184 13 O s 339 3.268061 13 O s
6 -2.833235 1 O s 343 -2.762557 13 O s
Vector 378 Occ=0.000000D+00 E= 1.781223D+01
MO Center= 5.8D-01, -1.8D+00, 5.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.065671 12 N s 223 5.089887 9 O s
219 4.749929 9 O s 364 3.920602 14 O s
335 3.798969 13 O s 368 3.755455 14 O s
339 3.480316 13 O s 43 3.316255 2 N s
372 -3.190356 14 O s 343 -3.012093 13 O s
Vector 379 Occ=0.000000D+00 E= 1.783743D+01
MO Center= -9.3D-02, 1.2D+00, -9.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.111568 2 N s 101 -5.179753 4 C s
6 4.787091 1 O s 10 4.632246 1 O s
159 4.426420 6 C s 223 -4.412621 9 O s
219 -4.052934 9 O s 64 4.020450 3 O s
68 3.873935 3 O s 72 -3.816323 3 O s
Vector 380 Occ=0.000000D+00 E= 1.801334D+01
MO Center= -8.2D-01, 6.6D-01, -8.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.285942 3 O s 14 -5.174183 1 O s
68 -5.145220 3 O s 64 -4.515955 3 O s
10 4.423910 1 O s 343 4.368625 13 O s
372 -3.927950 14 O s 6 3.889523 1 O s
159 -3.875418 6 C s 45 -3.678652 2 N py
Vector 381 Occ=0.000000D+00 E= 1.803497D+01
MO Center= -6.5D-01, -9.2D-01, -1.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.603432 13 O s 372 -5.803385 14 O s
339 -5.192105 13 O s 72 -5.056298 3 O s
368 4.584360 14 O s 14 4.442889 1 O s
335 -4.425429 13 O s 68 4.021487 3 O s
364 3.961619 14 O s 198 -3.898813 8 C s
Vector 382 Occ=0.000000D+00 E= 3.489958D+01
MO Center= 7.1D-01, 6.6D-01, 7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.467360 6 C s 101 4.442644 4 C s
155 4.320757 6 C s 151 3.659768 6 C s
314 -3.522105 12 N s 126 3.364609 5 C s
194 3.301493 8 C s 122 3.158425 5 C s
147 -2.704756 6 C s 43 -2.642272 2 N s
Vector 383 Occ=0.000000D+00 E= 3.563088D+01
MO Center= 2.7D-01, -3.4D-01, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.998923 8 C s 281 -5.012152 11 C s
277 -4.930746 11 C s 252 -3.428177 10 C s
273 3.163307 11 C s 190 2.947314 8 C s
198 -2.731495 8 C s 186 -2.681137 8 C s
211 -2.249931 8 C dyy 208 -2.074355 8 C dxx
Vector 384 Occ=0.000000D+00 E= 3.573069D+01
MO Center= 5.5D-01, 6.2D-01, 5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.029533 8 C s 126 -5.219999 5 C s
198 -4.698370 8 C s 122 -3.888591 5 C s
281 3.261703 11 C s 190 3.062794 8 C s
118 2.952036 5 C s 130 2.960114 5 C s
252 -2.786384 10 C s 159 -2.756912 6 C s
Vector 385 Occ=0.000000D+00 E= 3.586293D+01
MO Center= 8.4D-01, 4.4D-01, 8.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.974953 6 C s 159 -5.572603 6 C s
126 -5.088569 5 C s 252 -4.684118 10 C s
151 3.673932 6 C s 194 -3.375842 8 C s
147 -3.336259 6 C s 248 -3.147594 10 C s
101 2.868977 4 C s 169 -2.663552 6 C dxx
Vector 386 Occ=0.000000D+00 E= 3.613311D+01
MO Center= -1.9D-01, 5.8D-01, -6.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.432066 4 C s 252 -5.106508 10 C s
93 4.827514 4 C s 89 -3.704921 4 C s
43 -3.210956 2 N s 248 -3.223096 10 C s
111 -2.570810 4 C dxx 116 -2.470820 4 C dzz
114 -2.358848 4 C dyy 244 2.343515 10 C s
Vector 387 Occ=0.000000D+00 E= 3.646333D+01
MO Center= 4.7D-03, 3.1D-01, 1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.241221 11 C s 97 -6.826485 4 C s
252 -6.515522 10 C s 126 4.528352 5 C s
248 -3.406867 10 C s 277 3.385516 11 C s
194 3.333344 8 C s 155 -3.182192 6 C s
122 3.069933 5 C s 93 -2.828399 4 C s
Vector 388 Occ=0.000000D+00 E= 5.107747D+01
MO Center= -6.8D-01, 3.0D-01, -6.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.290325 2 N s 310 -5.198688 12 N s
35 4.251044 2 N s 306 -3.522390 12 N s
31 -3.466003 2 N s 198 2.976507 8 C s
302 2.873767 12 N s 256 -2.661804 10 C s
53 -2.116556 2 N dxx 58 -2.099719 2 N dzz
Vector 389 Occ=0.000000D+00 E= 5.116524D+01
MO Center= -5.8D-01, -5.4D-01, -2.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.511018 12 N s 39 5.663411 2 N s
306 4.192308 12 N s 302 -3.471487 12 N s
35 3.446563 2 N s 31 -2.878968 2 N s
256 2.589402 10 C s 327 -2.211724 12 N dyy
324 -2.132890 12 N dxx 329 -2.079680 12 N dzz
Vector 390 Occ=0.000000D+00 E= 6.750427D+01
MO Center= -4.1D-01, -1.5D+00, -2.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.525834 12 N s 368 4.512011 14 O s
43 -3.807806 2 N s 339 3.595889 13 O s
372 -3.595911 14 O s 364 3.362515 14 O s
343 -3.205695 13 O s 223 -2.886407 9 O s
256 -2.802489 10 C s 360 -2.793338 14 O s
Vector 391 Occ=0.000000D+00 E= 6.753673D+01
MO Center= 1.3D+00, -1.4D+00, 7.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.470451 9 O s 314 5.396438 12 N s
219 4.025055 9 O s 43 3.720478 2 N s
198 3.462845 8 C s 215 -3.451589 9 O s
343 -2.964543 13 O s 339 2.914524 13 O s
368 2.496296 14 O s 155 -2.414865 6 C s
Vector 392 Occ=0.000000D+00 E= 6.771965D+01
MO Center= -3.4D-01, 1.1D+00, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.130394 2 N s 101 -5.662120 4 C s
10 4.928875 1 O s 159 4.765019 6 C s
14 -4.126358 1 O s 223 -3.964143 9 O s
72 -3.882465 3 O s 68 3.746507 3 O s
6 3.449392 1 O s 103 -3.280802 4 C py
Vector 393 Occ=0.000000D+00 E= 6.834923D+01
MO Center= -7.3D-01, 3.4D-01, -6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.878649 3 O s 343 5.420894 13 O s
14 -5.271497 1 O s 68 -5.219370 3 O s
372 -4.762359 14 O s 159 -4.730387 6 C s
339 -4.193649 13 O s 10 4.081389 1 O s
45 -3.962897 2 N py 368 3.634586 14 O s
Vector 394 Occ=0.000000D+00 E= 6.846220D+01
MO Center= -6.4D-01, -5.2D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.189643 13 O s 72 -6.303509 3 O s
372 -6.146267 14 O s 14 5.371188 1 O s
339 -5.237694 13 O s 68 4.636028 3 O s
198 -4.441070 8 C s 368 4.390708 14 O s
45 4.144990 2 N py 317 -4.147593 12 N pz
center of mass
--------------
x = -0.01942282 y = -0.03934562 z = -0.03078661
moments of inertia (a.u.)
------------------
3427.378384873815 283.264926303535 -631.198135574744
283.264926303535 1644.668153870342 825.906836841125
-631.198135574744 825.906836841125 3409.127933235887
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.544309 0.027513 0.027513 0.489282
1 0 1 0 1.224210 0.513763 0.513763 0.196683
1 0 0 1 0.831452 0.434141 0.434141 -0.036831
2 2 0 0 -55.870635 -235.243993 -235.243993 414.617350
2 1 1 0 2.683659 69.038642 69.038642 -135.393625
2 1 0 1 -3.058998 -163.218139 -163.218139 323.377280
2 0 2 0 -63.188503 -689.032399 -689.032399 1314.876295
2 0 1 1 8.071583 205.818197 205.818197 -403.564811
2 0 0 2 -56.439780 -240.368138 -240.368138 424.296497
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.692777 3.002057 -4.403776 0.000017 0.000010 0.000038
2 N -1.715569 4.002730 -2.590469 -0.000008 0.000002 -0.000027
3 O -1.306631 6.244067 -2.318188 0.000001 -0.000024 -0.000000
4 C -0.977319 2.350457 -0.521895 -0.000004 0.000004 -0.000063
5 C 0.675612 3.284000 1.482258 0.000040 0.000062 -0.000069
6 C 2.466918 1.718486 2.355592 0.000033 -0.000009 0.000066
7 H 3.942968 2.360066 3.615644 -0.000003 0.000003 -0.000009
8 C 2.729017 -0.961540 1.502998 -0.000073 0.000008 -0.000022
9 O 4.483294 -2.270124 2.055537 0.000020 -0.000013 0.000002
10 C 0.342831 -1.963073 0.169084 0.000057 -0.000014 0.000063
11 C -1.066774 -0.134473 -0.700513 -0.000042 -0.000013 -0.000004
12 N -0.648139 -4.451078 0.877600 -0.000007 0.000003 -0.000029
13 O 0.313058 -5.495587 2.666367 0.000040 -0.000018 0.000012
14 O -2.363975 -5.237864 -0.418940 -0.000039 0.000018 -0.000015
15 H 0.606800 5.271524 1.964464 -0.000030 -0.000020 0.000056
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 79.60 |
----------------------------------------
| WALL | 0.04 | 80.15 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -714.57268490 -6.7D-07 0.00004 0.00001 0.00063 0.00198 5341.5
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 1.21185 -0.00004
2 Stretch 2 3 1.21422 -0.00002
3 Stretch 2 4 1.45442 -0.00002
4 Stretch 4 5 1.46079 0.00003
5 Stretch 4 11 1.31921 0.00001
6 Stretch 5 6 1.34106 0.00003
7 Stretch 5 15 1.08288 -0.00000
8 Stretch 6 7 1.08166 -0.00001
9 Stretch 6 8 1.49469 0.00002
10 Stretch 8 9 1.19449 0.00002
11 Stretch 8 10 1.54065 -0.00002
12 Stretch 10 11 1.30557 0.00002
13 Stretch 10 12 1.46594 -0.00001
14 Stretch 12 13 1.20840 0.00004
15 Stretch 12 14 1.21182 0.00003
16 Bend 1 2 3 126.64399 0.00001
17 Bend 1 2 4 116.60762 -0.00001
18 Bend 2 4 5 120.26197 0.00001
19 Bend 2 4 11 122.38912 -0.00000
20 Bend 3 2 4 116.74627 0.00000
21 Bend 4 5 6 117.67984 -0.00001
22 Bend 4 5 15 118.64651 0.00001
23 Bend 4 11 10 133.87061 0.00000
24 Bend 5 4 11 114.24233 -0.00001
25 Bend 5 6 7 121.93596 0.00000
26 Bend 5 6 8 123.20968 -0.00001
27 Bend 6 5 15 122.85773 -0.00000
28 Bend 6 8 9 123.24963 -0.00001
29 Bend 6 8 10 112.87024 0.00002
30 Bend 7 6 8 114.63815 0.00001
31 Bend 8 10 11 112.01171 0.00001
32 Bend 8 10 12 119.01006 0.00001
33 Bend 9 8 10 123.34620 -0.00001
34 Bend 10 12 13 117.42443 -0.00000
35 Bend 10 12 14 115.58155 -0.00001
36 Bend 11 10 12 123.46499 -0.00001
37 Bend 13 12 14 126.99400 0.00001
38 Torsion 1 2 4 5 166.99308 0.00000
39 Torsion 1 2 4 11 8.07346 0.00000
40 Torsion 2 4 5 6 -140.06542 -0.00001
41 Torsion 2 4 5 15 29.89220 0.00001
42 Torsion 2 4 11 10 144.09306 -0.00000
43 Torsion 3 2 4 5 -13.50067 0.00000
44 Torsion 3 2 4 11 -172.42030 0.00000
45 Torsion 4 5 6 7 170.11975 0.00000
46 Torsion 4 5 6 8 -4.24852 0.00000
47 Torsion 4 11 10 8 -5.84749 0.00000
48 Torsion 4 11 10 12 147.56648 0.00001
49 Torsion 5 4 11 10 -15.98688 -0.00001
50 Torsion 5 6 8 9 171.23095 -0.00000
51 Torsion 5 6 8 10 -16.90767 -0.00001
52 Torsion 6 5 4 11 20.47781 -0.00000
53 Torsion 6 8 10 11 21.36306 0.00000
54 Torsion 6 8 10 12 -133.36522 0.00000
55 Torsion 7 6 5 15 0.61630 -0.00002
56 Torsion 7 6 8 9 -3.51214 -0.00000
57 Torsion 7 6 8 10 168.34924 -0.00000
58 Torsion 8 6 5 15 -173.75198 -0.00002
59 Torsion 8 10 12 13 7.33650 -0.00001
60 Torsion 8 10 12 14 -172.63052 -0.00001
61 Torsion 9 8 10 11 -166.78464 0.00000
62 Torsion 9 8 10 12 38.48708 -0.00000
63 Torsion 11 4 5 15 -169.56456 0.00001
64 Torsion 11 10 12 13 -144.34029 -0.00002
65 Torsion 11 10 12 14 35.69270 -0.00002
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 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 : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37839E-06
Largest S eigenvalue : 5.53992E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.38D-06 1.65D-06 5.54D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Time after variat. SCF: 5346.4
Time prior to 1st pass: 5346.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250246
Stack Space remaining (MW): 62.26 62256748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -714.5726829992 -1.46D+03 1.66D-05 1.45D-05 5379.0
d= 0,ls=0.0,diis 2 -714.5726850441 -2.04D-06 3.77D-06 5.68D-07 5410.0
d= 0,ls=0.0,diis 3 -714.5726848557 1.88D-07 2.93D-06 2.75D-06 5442.6
Total DFT energy = -714.572684855705
One electron energy = -2462.084458711976
Coulomb energy = 1086.679506062590
Exchange-Corr. energy = -89.071259906450
Nuclear repulsion energy = 749.903527700131
Numeric. integr. density = 92.000005182730
Total iterative time = 96.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.928394D+01
MO Center= -6.9D-01, 3.3D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552764 3 O s 60 0.464463 3 O s
72 -0.049937 3 O s 68 0.037852 3 O s
43 0.036899 2 N s 101 -0.034759 4 C s
159 0.031246 6 C s
Vector 2 Occ=2.000000D+00 E=-1.928226D+01
MO Center= -1.4D+00, 1.6D+00, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552756 1 O s 2 0.464502 1 O s
14 -0.041732 1 O s 10 0.036449 1 O s
43 0.032305 2 N s
Vector 3 Occ=2.000000D+00 E=-1.927791D+01
MO Center= 2.4D+00, -1.2D+00, 1.1D+00, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552441 9 O s 215 0.464288 9 O s
223 0.037665 9 O s
Vector 4 Occ=2.000000D+00 E=-1.927788D+01
MO Center= 1.7D-01, -2.9D+00, 1.4D+00, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552453 13 O s 331 0.464227 13 O s
343 -0.047538 13 O s 339 0.037261 13 O s
314 0.036053 12 N s
Vector 5 Occ=2.000000D+00 E=-1.927559D+01
MO Center= -1.3D+00, -2.8D+00, -2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552756 14 O s 360 0.464513 14 O s
372 -0.041684 14 O s 368 0.035700 14 O s
314 0.026644 12 N s
Vector 6 Occ=2.000000D+00 E=-1.467085D+01
MO Center= -9.1D-01, 2.1D+00, -1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559289 2 N s 31 0.459266 2 N s
39 0.043240 2 N s
Vector 7 Occ=2.000000D+00 E=-1.466718D+01
MO Center= -3.4D-01, -2.4D+00, 4.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.559292 12 N s 302 0.459265 12 N s
310 0.042802 12 N s
Vector 8 Occ=2.000000D+00 E=-1.039464D+01
MO Center= 1.4D+00, -5.1D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565139 8 C s 186 0.455171 8 C s
194 0.054965 8 C s 190 0.025056 8 C s
Vector 9 Occ=2.000000D+00 E=-1.035912D+01
MO Center= -5.2D-01, 1.2D+00, -2.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564823 4 C s 89 0.454453 4 C s
97 0.063101 4 C s 93 0.031119 4 C s
Vector 10 Occ=2.000000D+00 E=-1.035375D+01
MO Center= 1.8D-01, -1.0D+00, 8.8D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.564262 10 C s 244 0.454110 10 C s
252 0.053690 10 C s 272 0.031072 11 C s
248 0.030891 10 C s 273 0.025097 11 C s
Vector 11 Occ=2.000000D+00 E=-1.034321D+01
MO Center= -5.6D-01, -7.3D-02, -3.7D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.563844 11 C s 273 0.453884 11 C s
281 0.053860 11 C s 277 0.035565 11 C s
243 -0.031340 10 C s 159 -0.029317 6 C s
244 -0.025190 10 C s
Vector 12 Occ=2.000000D+00 E=-1.032209D+01
MO Center= 3.6D-01, 1.7D+00, 7.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564809 5 C s 118 0.454719 5 C s
126 0.046022 5 C s 122 0.030998 5 C s
198 0.026243 8 C s
Vector 13 Occ=2.000000D+00 E=-1.030774D+01
MO Center= 1.3D+00, 9.1D-01, 1.2D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564795 6 C s 147 0.454769 6 C s
155 0.049078 6 C s 159 -0.037307 6 C s
101 0.029196 4 C s 151 0.028357 6 C s
Vector 14 Occ=2.000000D+00 E=-1.316929D+00
MO Center= -9.8D-01, 2.3D+00, -1.6D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.400564 2 N s 6 0.262893 1 O s
64 0.263693 3 O s 10 0.145606 1 O s
68 0.145312 3 O s 31 -0.140818 2 N s
39 0.123677 2 N s 30 -0.093412 2 N s
2 -0.090201 1 O s 60 -0.090449 3 O s
Vector 15 Occ=2.000000D+00 E=-1.312500D+00
MO Center= -4.3D-01, -2.6D+00, 5.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.402163 12 N s 335 0.267916 13 O s
364 0.260136 14 O s 339 0.144127 13 O s
368 0.141794 14 O s 302 -0.140954 12 N s
310 0.122794 12 N s 301 -0.093510 12 N s
331 -0.091666 13 O s 360 -0.089109 14 O s
Vector 16 Occ=2.000000D+00 E=-1.156793D+00
MO Center= 2.0D+00, -1.0D+00, 9.7D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.472568 9 O s 223 0.298881 9 O s
190 0.222209 8 C s 215 -0.160818 9 O s
214 -0.104356 9 O s 186 -0.097483 8 C s
220 -0.089624 9 O px 194 0.088347 8 C s
191 0.077830 8 C px 364 -0.068983 14 O s
Vector 17 Occ=2.000000D+00 E=-1.139443D+00
MO Center= -1.0D+00, 2.3D+00, -1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.354069 1 O s 64 -0.354980 3 O s
68 -0.242227 3 O s 10 0.239726 1 O s
37 -0.172152 2 N py 2 -0.120117 1 O s
60 0.120536 3 O s 33 -0.118478 2 N py
38 -0.110858 2 N pz 66 0.086703 3 O py
Vector 18 Occ=2.000000D+00 E=-1.134385D+00
MO Center= -4.0D-01, -2.6D+00, 5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.351901 13 O s 364 -0.350711 14 O s
339 0.230233 13 O s 368 -0.227284 14 O s
309 0.163639 12 N pz 307 0.140291 12 N px
331 -0.119018 13 O s 360 0.118578 14 O s
305 0.112920 12 N pz 303 0.096837 12 N px
Vector 19 Occ=2.000000D+00 E=-9.835448D-01
MO Center= -3.7D-02, 4.7D-01, 4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.276290 4 C s 277 0.263697 11 C s
248 0.207017 10 C s 122 0.190713 5 C s
151 0.125618 6 C s 89 -0.099981 4 C s
273 -0.096674 11 C s 190 0.090259 8 C s
223 -0.085882 9 O s 219 -0.082427 9 O s
Vector 20 Occ=2.000000D+00 E=-9.001617D-01
MO Center= -1.5D-01, -2.8D-01, 2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.320062 10 C s 93 -0.208768 4 C s
122 -0.153493 5 C s 308 0.133829 12 N py
364 -0.117592 14 O s 244 -0.114896 10 C s
306 0.114134 12 N s 314 -0.114377 12 N s
335 -0.107061 13 O s 198 0.096750 8 C s
Vector 21 Occ=2.000000D+00 E=-8.630749D-01
MO Center= 4.0D-01, 1.1D+00, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.319319 6 C s 122 0.218835 5 C s
93 -0.166687 4 C s 277 -0.135753 11 C s
35 -0.126016 2 N s 190 0.119979 8 C s
147 -0.117214 6 C s 6 0.115273 1 O s
155 0.111040 6 C s 43 0.105475 2 N s
Vector 22 Occ=2.000000D+00 E=-7.883425D-01
MO Center= -3.0D-01, -3.3D-01, -2.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.256757 11 C s 306 -0.215457 12 N s
250 0.154200 10 C py 335 0.152054 13 O s
35 -0.150098 2 N s 308 -0.142943 12 N py
364 0.137330 14 O s 95 -0.134087 4 C py
339 0.132904 13 O s 314 0.129855 12 N s
Vector 23 Occ=2.000000D+00 E=-7.436752D-01
MO Center= 3.8D-01, 6.9D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.263618 8 C s 122 -0.228493 5 C s
35 0.192974 2 N s 219 -0.147190 9 O s
151 0.136456 6 C s 6 -0.133795 1 O s
223 -0.126313 9 O s 10 -0.114535 1 O s
126 -0.113528 5 C s 64 -0.112732 3 O s
Vector 24 Occ=2.000000D+00 E=-6.737645D-01
MO Center= 2.2D-01, 4.6D-02, 3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.195083 12 N s 248 -0.177658 10 C s
151 0.176592 6 C s 122 -0.172020 5 C s
364 -0.143899 14 O s 256 0.141633 10 C s
368 -0.136976 14 O s 95 -0.134870 4 C py
277 0.131534 11 C s 335 -0.123974 13 O s
Vector 25 Occ=2.000000D+00 E=-6.603123D-01
MO Center= 3.1D-01, 9.0D-02, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.238352 8 C s 277 -0.165684 11 C s
93 0.162280 4 C s 35 -0.154519 2 N s
249 0.146592 10 C px 279 0.135770 11 C py
223 -0.127573 9 O s 219 -0.124442 9 O s
151 -0.121235 6 C s 6 0.119164 1 O s
Vector 26 Occ=2.000000D+00 E=-6.254405D-01
MO Center= -7.1D-01, 1.2D+00, -9.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.217350 3 O s 64 0.201651 3 O s
6 0.191832 1 O s 10 0.188548 1 O s
35 -0.186370 2 N s 38 0.146889 2 N pz
66 0.136262 3 O py 8 -0.130611 1 O py
339 0.128256 13 O s 335 0.126824 13 O s
Vector 27 Occ=2.000000D+00 E=-6.122954D-01
MO Center= -5.2D-01, -1.3D+00, -2.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.202159 14 O s 364 0.196188 14 O s
339 0.148496 13 O s 306 -0.144947 12 N s
367 -0.143491 14 O pz 335 0.139738 13 O s
307 0.132966 12 N px 308 0.130934 12 N py
336 0.129311 13 O px 256 -0.124489 10 C s
Vector 28 Occ=2.000000D+00 E=-6.046692D-01
MO Center= -7.7D-01, 1.4D+00, -1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.272926 2 N px 32 0.172681 2 N px
40 0.167694 2 N px 65 0.149554 3 O px
7 0.147311 1 O px 198 0.133459 8 C s
38 -0.121786 2 N pz 287 0.115428 11 C py
69 0.107905 3 O px 11 0.105808 1 O px
Vector 29 Occ=2.000000D+00 E=-5.991147D-01
MO Center= -3.3D-01, -1.0D+00, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.406097 6 C s 101 -0.276080 4 C s
308 -0.190453 12 N py 256 -0.165859 10 C s
252 0.163303 10 C s 103 -0.145963 4 C py
307 0.136671 12 N px 36 -0.132626 2 N px
309 -0.133059 12 N pz 338 -0.125680 13 O pz
Vector 30 Occ=2.000000D+00 E=-5.837973D-01
MO Center= -2.1D-01, 1.7D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.221429 8 C s 309 -0.168212 12 N pz
68 -0.163656 3 O s 10 0.149688 1 O s
37 0.141572 2 N py 130 -0.140614 5 C s
64 -0.139345 3 O s 66 -0.135278 3 O py
6 0.129391 1 O s 339 0.129295 13 O s
Vector 31 Occ=2.000000D+00 E=-5.670592D-01
MO Center= -5.8D-01, -6.8D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.271172 6 C s 339 0.196138 13 O s
101 -0.186892 4 C s 368 -0.187408 14 O s
335 0.167310 13 O s 10 -0.165763 1 O s
364 -0.157508 14 O s 309 -0.150186 12 N pz
68 0.145094 3 O s 6 -0.133945 1 O s
Vector 32 Occ=2.000000D+00 E=-5.534375D-01
MO Center= 3.9D-01, -7.9D-02, 4.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.140028 9 O py 124 0.130809 5 C py
307 0.122535 12 N px 159 -0.117782 6 C s
368 0.114939 14 O s 256 0.111235 10 C s
152 0.108882 6 C px 219 -0.108611 9 O s
123 -0.107153 5 C px 10 -0.106547 1 O s
Vector 33 Occ=2.000000D+00 E=-5.493695D-01
MO Center= 8.6D-01, 1.5D-01, 5.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.179878 9 O px 219 0.175205 9 O s
223 0.173238 9 O s 192 0.137481 8 C py
216 0.126092 9 O px 224 0.123061 9 O px
124 -0.118180 5 C py 101 -0.107988 4 C s
66 0.100834 3 O py 68 0.100362 3 O s
Vector 34 Occ=2.000000D+00 E=-5.101401D-01
MO Center= 1.4D+00, -1.5D-01, 9.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.189972 8 C px 223 -0.168975 9 O s
221 0.166314 9 O py 222 -0.154072 9 O pz
124 -0.128004 5 C py 187 0.124919 8 C px
219 -0.120741 9 O s 154 -0.119421 6 C pz
217 0.115137 9 O py 226 -0.114509 9 O pz
Vector 35 Occ=2.000000D+00 E=-4.906590D-01
MO Center= 1.5D+00, -3.8D-01, 7.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.205212 8 C pz 220 -0.190719 9 O px
222 0.174979 9 O pz 226 0.148290 9 O pz
152 -0.139547 6 C px 224 -0.135915 9 O px
189 0.131791 8 C pz 216 -0.130103 9 O px
197 0.122893 8 C pz 218 0.114734 9 O pz
Vector 36 Occ=2.000000D+00 E=-4.773434D-01
MO Center= 9.2D-01, 1.1D+00, 9.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.166508 7 H s 192 -0.144019 8 C py
389 -0.133364 15 H s 175 0.126762 7 H s
124 -0.123939 5 C py 154 0.119039 6 C pz
256 -0.118333 10 C s 93 0.113843 4 C s
220 -0.109488 9 O px 125 -0.106914 5 C pz
Vector 37 Occ=2.000000D+00 E=-4.289882D-01
MO Center= 3.1D-01, 2.6D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.331291 8 C s 130 -0.216403 5 C s
222 0.185698 9 O pz 101 0.183015 4 C s
94 0.166256 4 C px 159 -0.161119 6 C s
226 0.156071 9 O pz 98 0.154217 4 C px
280 -0.139416 11 C pz 278 0.137092 11 C px
Vector 38 Occ=2.000000D+00 E=-3.771841D-01
MO Center= -4.7D-01, 1.3D+00, -6.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.233718 3 O pz 71 0.214911 3 O pz
63 0.159403 3 O pz 65 0.143291 3 O px
9 0.141414 1 O pz 69 0.130510 3 O px
280 0.120382 11 C pz 97 -0.119491 4 C s
336 0.113339 13 O px 13 0.109768 1 O pz
Vector 39 Occ=2.000000D+00 E=-3.736846D-01
MO Center= 1.0D-01, -1.6D+00, 3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.246150 14 O py 370 0.221010 14 O py
252 -0.216454 10 C s 256 -0.212440 10 C s
159 0.192230 6 C s 221 -0.174865 9 O py
362 0.169008 14 O py 225 -0.153645 9 O py
257 -0.151150 10 C px 281 0.147689 11 C s
Vector 40 Occ=2.000000D+00 E=-3.711336D-01
MO Center= -7.2D-01, 1.7D+00, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.250544 1 O px 11 0.219269 1 O px
65 -0.220270 3 O px 69 -0.196769 3 O px
67 0.181991 3 O pz 3 0.168765 1 O px
71 0.162488 3 O pz 61 -0.147449 3 O px
63 0.122834 3 O pz 283 0.100396 11 C py
Vector 41 Occ=2.000000D+00 E=-3.645103D-01
MO Center= -4.8D-01, -6.5D-01, -1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.166530 14 O pz 281 0.159609 11 C s
336 0.160032 13 O px 371 0.147789 14 O pz
340 0.137435 13 O px 159 0.132788 6 C s
337 -0.130754 13 O py 365 -0.130757 14 O px
9 -0.124466 1 O pz 338 -0.117591 13 O pz
Vector 42 Occ=2.000000D+00 E=-3.617808D-01
MO Center= -7.2D-01, -5.0D-01, -5.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.308685 8 C s 8 0.208181 1 O py
130 -0.200757 5 C s 337 0.199727 13 O py
12 0.191368 1 O py 341 0.180396 13 O py
365 0.168328 14 O px 9 -0.157634 1 O pz
13 -0.143211 1 O pz 369 0.142749 14 O px
Vector 43 Occ=2.000000D+00 E=-3.529844D-01
MO Center= -4.6D-01, 2.4D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.235631 3 O pz 71 0.216192 3 O pz
8 0.208781 1 O py 336 -0.205443 13 O px
12 0.180950 1 O py 340 -0.178805 13 O px
63 0.159956 3 O pz 4 0.142567 1 O py
332 -0.139477 13 O px 337 -0.139740 13 O py
Vector 44 Occ=2.000000D+00 E=-3.492072D-01
MO Center= 3.6D-01, -1.3D-01, 2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.184959 9 O py 225 0.163483 9 O py
8 0.140976 1 O py 125 0.139108 5 C pz
154 0.130715 6 C pz 366 0.130210 14 O py
12 0.128087 1 O py 217 0.124682 9 O py
278 0.116941 11 C px 370 0.115554 14 O py
Vector 45 Occ=2.000000D+00 E=-3.405498D-01
MO Center= -4.1D-01, -1.5D+00, 9.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.240211 14 O py 370 0.226343 14 O py
367 -0.194341 14 O pz 371 -0.170012 14 O pz
256 -0.164717 10 C s 362 0.161926 14 O py
257 -0.159886 10 C px 341 -0.133697 13 O py
363 -0.132363 14 O pz 337 -0.128638 13 O py
Vector 46 Occ=2.000000D+00 E=-3.112294D-01
MO Center= 4.6D-01, -6.5D-02, 3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.188400 9 O pz 226 0.167635 9 O pz
94 -0.155136 4 C px 278 -0.149511 11 C px
249 0.134948 10 C px 218 0.127284 9 O pz
98 -0.124037 4 C px 282 -0.119563 11 C px
96 0.115867 4 C pz 100 0.111546 4 C pz
Vector 47 Occ=0.000000D+00 E=-1.927624D-01
MO Center= 8.0D-02, 2.9D-02, 1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.261000 6 C s 314 -0.234695 12 N s
278 -0.196573 11 C px 101 -0.191006 4 C s
281 0.190075 11 C s 282 -0.189274 11 C px
198 -0.162260 8 C s 280 -0.150190 11 C pz
43 -0.141877 2 N s 284 -0.137398 11 C pz
Vector 48 Occ=0.000000D+00 E=-1.175044D-01
MO Center= -6.2D-01, 6.2D-01, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.347493 6 C s 40 -0.266856 2 N px
36 -0.243215 2 N px 257 -0.240422 10 C px
256 -0.233923 10 C s 11 0.197728 1 O px
69 0.198232 3 O px 284 -0.190150 11 C pz
198 0.184116 8 C s 65 0.177577 3 O px
Vector 49 Occ=0.000000D+00 E=-1.126022D-01
MO Center= 1.9D-01, -6.1D-01, 4.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.493971 8 C s 256 -0.397779 10 C s
159 0.376800 6 C s 130 -0.301616 5 C s
257 -0.234227 10 C px 131 -0.206529 5 C px
259 -0.204240 10 C pz 197 -0.195253 8 C pz
252 -0.190174 10 C s 129 0.170658 5 C pz
Vector 50 Occ=0.000000D+00 E=-4.521217D-02
MO Center= 6.8D-02, -5.1D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.279156 10 C pz 131 0.276124 5 C px
259 -0.272174 10 C pz 43 0.236670 2 N s
133 -0.236548 5 C pz 159 0.229073 6 C s
162 0.223065 6 C pz 127 0.221585 5 C px
311 -0.216965 12 N px 104 0.213800 4 C pz
Vector 51 Occ=0.000000D+00 E=-3.564632D-02
MO Center= 3.9D-01, 6.2D-01, 2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.382670 8 C s 101 1.054387 4 C s
159 -0.970054 6 C s 130 -0.888943 5 C s
102 0.720695 4 C px 259 -0.683354 10 C pz
256 -0.647260 10 C s 314 0.619157 12 N s
257 -0.469457 10 C px 178 0.454776 7 H s
Vector 52 Occ=0.000000D+00 E=-1.049655D-02
MO Center= 1.0D+00, 2.3D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.368257 15 H s 178 1.964817 7 H s
132 -1.758422 5 C py 43 -1.379598 2 N s
160 -1.043271 6 C px 104 -0.974340 4 C pz
103 0.939836 4 C py 162 -0.930191 6 C pz
102 -0.781823 4 C px 130 -0.691539 5 C s
Vector 53 Occ=0.000000D+00 E= 1.507900D-02
MO Center= 6.1D-01, 7.6D-01, 5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.511977 2 N s 101 -2.428905 4 C s
103 -2.416998 4 C py 314 2.190545 12 N s
178 2.113173 7 H s 130 -1.915747 5 C s
104 1.342324 4 C pz 285 -1.262774 11 C s
257 1.117562 10 C px 72 -1.108978 3 O s
Vector 54 Occ=0.000000D+00 E= 1.682684D-02
MO Center= 8.7D-01, 8.6D-01, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.319019 6 C s 101 -3.800219 4 C s
391 -2.957184 15 H s 178 2.835925 7 H s
103 -2.792318 4 C py 132 2.778248 5 C py
314 -2.114399 12 N s 160 -2.027931 6 C px
162 -1.901100 6 C pz 43 1.870471 2 N s
Vector 55 Occ=0.000000D+00 E= 2.616943D-02
MO Center= 6.4D-01, 1.1D+00, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -3.568535 15 H s 178 3.453592 7 H s
159 3.116155 6 C s 132 2.687053 5 C py
256 -2.535535 10 C s 257 -2.374233 10 C px
198 2.340170 8 C s 160 -2.230215 6 C px
43 -1.528973 2 N s 161 -1.502280 6 C py
Vector 56 Occ=0.000000D+00 E= 3.848759D-02
MO Center= 3.4D-01, 8.4D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.565131 5 C pz 161 -1.415403 6 C py
101 1.296334 4 C s 199 -1.297323 8 C px
256 -1.236982 10 C s 257 -1.158351 10 C px
198 1.096418 8 C s 14 0.950792 1 O s
72 0.844938 3 O s 372 -0.780994 14 O s
Vector 57 Occ=0.000000D+00 E= 5.408279D-02
MO Center= 3.7D-02, -2.2D-01, 3.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.089634 8 C s 130 -9.018452 5 C s
258 -4.759374 10 C py 256 -3.504886 10 C s
103 -3.404169 4 C py 104 3.329359 4 C pz
287 3.306925 11 C py 43 3.197022 2 N s
161 2.977237 6 C py 102 2.738634 4 C px
Vector 58 Occ=0.000000D+00 E= 5.524402D-02
MO Center= -6.1D-01, 2.2D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.168701 6 C s 178 -2.399767 7 H s
43 -2.202738 2 N s 14 2.000631 1 O s
101 -1.959123 4 C s 391 1.940150 15 H s
161 1.643251 6 C py 314 -1.592090 12 N s
199 1.575803 8 C px 131 -1.547255 5 C px
Vector 59 Occ=0.000000D+00 E= 6.500641D-02
MO Center= 1.5D+00, 3.3D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.571735 4 C s 159 -10.159397 6 C s
198 7.693401 8 C s 133 4.051785 5 C pz
104 3.871850 4 C pz 131 3.845703 5 C px
199 -3.630873 8 C px 102 3.523446 4 C px
314 -3.174810 12 N s 130 -3.131885 5 C s
Vector 60 Occ=0.000000D+00 E= 7.122555D-02
MO Center= 3.7D-01, 4.3D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.368947 8 C s 256 -7.315933 10 C s
130 -6.853077 5 C s 259 -5.006946 10 C pz
257 -4.449356 10 C px 287 3.774826 11 C py
101 3.473246 4 C s 199 -2.801950 8 C px
285 -2.568419 11 C s 102 2.500654 4 C px
Vector 61 Occ=0.000000D+00 E= 7.935648D-02
MO Center= 4.5D-01, 6.4D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.455742 6 C s 43 3.250962 2 N s
256 2.792238 10 C s 161 2.369821 6 C py
201 2.333990 8 C pz 200 2.103343 8 C py
257 2.072380 10 C px 102 2.058010 4 C px
72 -1.832499 3 O s 14 -1.789889 1 O s
Vector 62 Occ=0.000000D+00 E= 9.867722D-02
MO Center= 1.8D-01, 1.1D+00, 5.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.301608 6 C s 132 6.381242 5 C py
391 -5.954805 15 H s 257 -4.651759 10 C px
314 -4.365956 12 N s 287 3.746746 11 C py
201 -3.210052 8 C pz 160 2.994510 6 C px
199 -2.988525 8 C px 286 2.948162 11 C px
Vector 63 Occ=0.000000D+00 E= 1.003088D-01
MO Center= 9.5D-01, 1.0D+00, 6.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.283576 6 C s 256 -8.067684 10 C s
200 -6.358437 8 C py 257 -5.979841 10 C px
178 5.213364 7 H s 104 -4.119688 4 C pz
259 -4.106599 10 C pz 43 -3.935224 2 N s
162 -3.821700 6 C pz 287 3.640994 11 C py
Vector 64 Occ=0.000000D+00 E= 1.030353D-01
MO Center= 1.0D+00, 6.8D-01, 7.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.653863 4 C s 178 -3.359314 7 H s
198 3.284938 8 C s 133 2.992787 5 C pz
131 2.768580 5 C px 200 -2.673134 8 C py
391 -2.421815 15 H s 287 2.045028 11 C py
227 -1.936078 9 O s 259 1.709861 10 C pz
Vector 65 Occ=0.000000D+00 E= 1.124828D-01
MO Center= -9.7D-02, -4.3D-01, 8.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.652387 6 C s 101 -8.349289 4 C s
198 -7.043963 8 C s 103 -5.071709 4 C py
43 4.600778 2 N s 102 -3.870502 4 C px
130 3.860395 5 C s 200 -3.606503 8 C py
372 3.251713 14 O s 133 -3.142216 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.192947D-01
MO Center= 6.0D-01, 5.6D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.510774 8 C s 256 -11.422302 10 C s
259 -8.494707 10 C pz 314 7.561444 12 N s
257 -6.974557 10 C px 133 5.551533 5 C pz
162 -5.272614 6 C pz 287 5.173347 11 C py
199 -5.142194 8 C px 200 -5.117945 8 C py
Vector 67 Occ=0.000000D+00 E= 1.220912D-01
MO Center= 3.5D-01, 4.0D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.113782 10 C px 256 3.941507 10 C s
178 -3.802279 7 H s 132 -3.533526 5 C py
259 3.522021 10 C pz 200 2.998807 8 C py
314 -3.001174 12 N s 161 2.960198 6 C py
288 -2.817282 11 C pz 343 2.652408 13 O s
Vector 68 Occ=0.000000D+00 E= 1.248302D-01
MO Center= 3.2D-02, 4.0D-01, 1.9D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.294401 4 C s 198 8.958802 8 C s
256 -7.916111 10 C s 259 -7.132130 10 C pz
103 5.157068 4 C py 102 5.113970 4 C px
131 4.961632 5 C px 200 -4.500028 8 C py
130 -4.155745 5 C s 257 -4.047431 10 C px
Vector 69 Occ=0.000000D+00 E= 1.300238D-01
MO Center= 3.8D-01, 4.2D-01, 6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -18.028660 8 C s 159 17.260283 6 C s
101 -14.816440 4 C s 130 12.790105 5 C s
103 -8.761551 4 C py 43 8.595689 2 N s
314 -7.021632 12 N s 258 -5.164008 10 C py
133 -4.576309 5 C pz 131 -4.360807 5 C px
Vector 70 Occ=0.000000D+00 E= 1.332718D-01
MO Center= 8.4D-01, 1.7D+00, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.906073 6 C s 132 11.860560 5 C py
101 -10.295115 4 C s 391 -9.202634 15 H s
160 -8.789294 6 C px 178 8.114052 7 H s
102 -5.767695 4 C px 256 -5.525439 10 C s
198 5.325292 8 C s 257 -5.205325 10 C px
Vector 71 Occ=0.000000D+00 E= 1.347957D-01
MO Center= 2.3D-01, 4.0D-02, 3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 6.103225 6 C py 130 -4.691353 5 C s
198 4.661076 8 C s 43 4.367778 2 N s
160 -3.501437 6 C px 201 3.503557 8 C pz
199 3.482838 8 C px 286 3.284296 11 C px
101 -3.096799 4 C s 72 -2.992105 3 O s
Vector 72 Occ=0.000000D+00 E= 1.456256D-01
MO Center= 1.5D-01, 2.3D-01, 7.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.493915 6 C s 256 -15.311980 10 C s
101 -14.433133 4 C s 198 8.109220 8 C s
314 6.950927 12 N s 257 -6.784770 10 C px
200 -6.575860 8 C py 130 -5.987839 5 C s
131 -5.407844 5 C px 285 -4.927760 11 C s
Vector 73 Occ=0.000000D+00 E= 1.545557D-01
MO Center= 2.2D-01, 6.5D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.215987 6 C s 256 -16.868998 10 C s
198 15.381377 8 C s 200 -10.881021 8 C py
257 -9.196792 10 C px 199 -8.784148 8 C px
130 -7.292679 5 C s 201 -6.700678 8 C pz
131 -5.665292 5 C px 101 -5.123500 4 C s
Vector 74 Occ=0.000000D+00 E= 1.603930D-01
MO Center= 2.6D-01, 4.3D-01, -4.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.353899 6 C s 200 -9.995301 8 C py
256 -9.273533 10 C s 257 -8.880302 10 C px
201 -7.596637 8 C pz 72 5.999703 3 O s
45 -5.312929 2 N py 161 -5.250675 6 C py
104 5.024223 4 C pz 130 4.119519 5 C s
Vector 75 Occ=0.000000D+00 E= 1.645807D-01
MO Center= 1.8D-02, -3.7D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.521711 10 C s 159 -9.915811 6 C s
198 -9.087067 8 C s 199 8.632185 8 C px
200 8.323654 8 C py 43 -7.159807 2 N s
314 -6.915630 12 N s 285 6.185662 11 C s
372 5.615953 14 O s 161 5.367615 6 C py
Vector 76 Occ=0.000000D+00 E= 1.696323D-01
MO Center= -2.0D-01, 5.5D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.341291 4 C s 43 19.077827 2 N s
257 17.390459 10 C px 103 -17.055799 4 C py
198 -15.563015 8 C s 256 13.578337 10 C s
259 11.272367 10 C pz 133 -10.899626 5 C pz
131 -10.285868 5 C px 200 9.446092 8 C py
Vector 77 Occ=0.000000D+00 E= 1.759729D-01
MO Center= -1.5D-01, -1.3D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.194614 6 C s 101 -17.885889 4 C s
104 -12.627229 4 C pz 314 -12.549877 12 N s
131 -12.370260 5 C px 43 -9.681132 2 N s
133 -8.960252 5 C pz 160 -7.897940 6 C px
161 7.189576 6 C py 258 -6.170191 10 C py
Vector 78 Occ=0.000000D+00 E= 1.833013D-01
MO Center= -3.6D-01, -7.1D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 49.199829 8 C s 130 -33.854269 5 C s
256 -18.023578 10 C s 257 -12.785918 10 C px
104 12.525680 4 C pz 43 12.003665 2 N s
259 -11.308469 10 C pz 101 9.552789 4 C s
285 -8.463020 11 C s 287 8.504388 11 C py
Vector 79 Occ=0.000000D+00 E= 1.867789D-01
MO Center= 1.5D-01, -5.5D-02, -2.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.217852 8 C s 130 -23.872702 5 C s
314 -15.750463 12 N s 101 13.856701 4 C s
258 -13.434879 10 C py 159 -12.499132 6 C s
287 9.830745 11 C py 257 -8.100739 10 C px
104 6.776056 4 C pz 343 6.419721 13 O s
Vector 80 Occ=0.000000D+00 E= 1.925991D-01
MO Center= 3.5D-01, 2.8D-01, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 63.831618 6 C s 101 -48.837457 4 C s
131 -24.596342 5 C px 103 -20.325646 4 C py
104 -19.789635 4 C pz 133 -16.381966 5 C pz
161 15.432147 6 C py 160 -14.867305 6 C px
256 -14.151239 10 C s 130 -14.011635 5 C s
Vector 81 Occ=0.000000D+00 E= 1.991266D-01
MO Center= 2.9D-02, 3.9D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.891155 8 C s 130 -20.430875 5 C s
161 18.543303 6 C py 101 -15.492840 4 C s
159 14.762791 6 C s 133 -13.821080 5 C pz
131 -13.698466 5 C px 160 -10.439329 6 C px
200 9.176286 8 C py 103 -7.513407 4 C py
Vector 82 Occ=0.000000D+00 E= 2.005850D-01
MO Center= 1.2D-01, 5.7D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 38.206144 6 C s 198 29.293701 8 C s
130 -18.344754 5 C s 101 -16.777338 4 C s
256 -16.399018 10 C s 257 -14.005009 10 C px
131 -12.869143 5 C px 161 9.425688 6 C py
133 -9.180020 5 C pz 259 -8.902996 10 C pz
Vector 83 Occ=0.000000D+00 E= 2.058154D-01
MO Center= 9.4D-01, 2.4D-02, 4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 39.908823 6 C py 198 30.896730 8 C s
130 -30.670693 5 C s 200 28.161344 8 C py
256 27.343301 10 C s 257 22.261227 10 C px
131 -19.392260 5 C px 159 -17.878466 6 C s
133 -17.500927 5 C pz 160 -17.474990 6 C px
Vector 84 Occ=0.000000D+00 E= 2.098804D-01
MO Center= -7.5D-01, 3.6D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.861672 8 C s 130 -18.012113 5 C s
161 14.708758 6 C py 131 -10.836339 5 C px
43 10.717835 2 N s 200 7.825332 8 C py
101 -7.224375 4 C s 201 6.593974 8 C pz
259 -6.226636 10 C pz 160 -5.568314 6 C px
Vector 85 Occ=0.000000D+00 E= 2.208914D-01
MO Center= 5.4D-02, -9.3D-01, 9.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 21.404086 10 C s 257 16.336391 10 C px
259 13.564230 10 C pz 314 -11.826387 12 N s
161 11.598215 6 C py 200 10.852042 8 C py
103 -8.505053 4 C py 343 8.087470 13 O s
315 -7.625077 12 N px 198 -7.094346 8 C s
Vector 86 Occ=0.000000D+00 E= 2.336319D-01
MO Center= -2.3D-01, -1.5D-02, 5.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 36.824756 6 C s 101 -21.390112 4 C s
256 -14.068462 10 C s 198 -13.047836 8 C s
130 11.011763 5 C s 257 -9.977717 10 C px
200 -9.828609 8 C py 161 -9.557258 6 C py
102 -8.870584 4 C px 104 -8.077412 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.445877D-01
MO Center= -6.6D-01, 4.3D-01, -1.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 18.584389 10 C s 161 16.754992 6 C py
131 -13.119587 5 C px 133 -13.134605 5 C pz
257 12.697750 10 C px 287 -12.540647 11 C py
200 12.117820 8 C py 101 -11.543682 4 C s
314 -10.608506 12 N s 199 7.747162 8 C px
Vector 88 Occ=0.000000D+00 E= 2.460828D-01
MO Center= 8.9D-03, 1.0D+00, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -34.595014 6 C s 101 33.554998 4 C s
43 -16.535046 2 N s 131 14.230737 5 C px
133 13.568859 5 C pz 103 11.571929 4 C py
161 -10.237205 6 C py 160 8.065973 6 C px
102 8.015053 4 C px 287 7.442172 11 C py
Vector 89 Occ=0.000000D+00 E= 2.516418D-01
MO Center= -2.2D-01, -1.2D-01, -8.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 40.236738 6 C s 256 -27.087782 10 C s
101 -17.969381 4 C s 198 17.701321 8 C s
257 -16.162107 10 C px 200 -11.696947 8 C py
287 9.699221 11 C py 130 -9.597628 5 C s
132 9.579436 5 C py 259 -8.478298 10 C pz
Vector 90 Occ=0.000000D+00 E= 2.587903D-01
MO Center= -2.4D-01, 1.2D+00, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.368002 12 N s 132 -10.059870 5 C py
256 -10.048562 10 C s 159 9.592941 6 C s
101 -8.464981 4 C s 391 7.973135 15 H s
43 6.899632 2 N s 198 -6.211202 8 C s
285 -6.063583 11 C s 259 -5.854104 10 C pz
Vector 91 Occ=0.000000D+00 E= 2.672501D-01
MO Center= 1.6D+00, -8.1D-01, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.447279 8 C s 159 16.220281 6 C s
130 -15.001805 5 C s 101 -11.971391 4 C s
161 10.338780 6 C py 131 -10.191277 5 C px
133 -6.844294 5 C pz 259 -6.564558 10 C pz
317 6.403110 12 N pz 256 -6.272261 10 C s
Vector 92 Occ=0.000000D+00 E= 2.761998D-01
MO Center= -3.3D-01, 4.3D-01, -4.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -18.273131 10 C px 256 -17.684860 10 C s
101 17.193273 4 C s 161 -16.043486 6 C py
200 -15.322050 8 C py 133 14.824357 5 C pz
103 12.940808 4 C py 131 12.519362 5 C px
259 -11.322985 10 C pz 199 -9.158999 8 C px
Vector 93 Occ=0.000000D+00 E= 2.833822D-01
MO Center= 5.0D-02, 5.6D-01, -1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.592389 10 C s 161 14.666053 6 C py
259 14.012406 10 C pz 314 -13.843637 12 N s
131 -12.004524 5 C px 103 -11.368789 4 C py
133 -9.818513 5 C pz 200 8.923774 8 C py
258 -8.360351 10 C py 285 7.565076 11 C s
Vector 94 Occ=0.000000D+00 E= 2.899413D-01
MO Center= 6.4D-01, -4.7D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 13.897009 8 C py 160 -11.968536 6 C px
103 -9.146518 4 C py 130 -7.844390 5 C s
258 -7.325544 10 C py 101 -7.094523 4 C s
257 6.698392 10 C px 256 6.636511 10 C s
43 6.396832 2 N s 132 6.045006 5 C py
Vector 95 Occ=0.000000D+00 E= 2.935214D-01
MO Center= -1.1D-01, 3.0D-01, 6.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 24.291710 6 C py 130 -16.317175 5 C s
133 -15.097796 5 C pz 256 14.493883 10 C s
200 14.330191 8 C py 198 13.335338 8 C s
131 -13.004562 5 C px 160 -11.429400 6 C px
257 10.592823 10 C px 101 -10.007754 4 C s
Vector 96 Occ=0.000000D+00 E= 2.967073D-01
MO Center= 3.8D-01, -2.3D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.042967 4 C pz 159 -8.686833 6 C s
101 5.826620 4 C s 43 5.132963 2 N s
257 5.027938 10 C px 162 4.972412 6 C pz
160 4.927386 6 C px 46 -4.661363 2 N pz
314 4.218845 12 N s 178 -4.087954 7 H s
Vector 97 Occ=0.000000D+00 E= 3.007302D-01
MO Center= -5.7D-02, 6.5D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.043256 12 N s 159 6.984560 6 C s
198 -6.820469 8 C s 287 6.278943 11 C py
256 -6.161518 10 C s 130 5.880060 5 C s
200 -4.995612 8 C py 101 -4.592953 4 C s
43 -4.477525 2 N s 103 -4.034269 4 C py
Vector 98 Occ=0.000000D+00 E= 3.056843D-01
MO Center= -7.1D-01, 5.1D-01, -6.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 27.516740 8 C s 101 23.215802 4 C s
159 -20.431578 6 C s 103 14.819173 4 C py
130 -14.056548 5 C s 102 11.342430 4 C px
45 -10.080294 2 N py 257 -8.801556 10 C px
72 8.163382 3 O s 44 -7.972714 2 N px
Vector 99 Occ=0.000000D+00 E= 3.112282D-01
MO Center= -1.5D-01, -3.4D-01, 4.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.444302 8 C s 130 -19.168358 5 C s
161 13.654246 6 C py 314 10.028923 12 N s
102 9.875151 4 C px 159 -8.735177 6 C s
43 -8.686230 2 N s 200 8.589525 8 C py
101 7.100855 4 C s 131 -7.086086 5 C px
Vector 100 Occ=0.000000D+00 E= 3.184493D-01
MO Center= 1.0D-01, 5.0D-02, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.186235 4 C s 159 -39.305557 6 C s
131 21.167520 5 C px 104 16.828293 4 C pz
161 -16.823441 6 C py 133 15.885039 5 C pz
103 11.613664 4 C py 160 10.431206 6 C px
287 8.515646 11 C py 257 -8.217273 10 C px
Vector 101 Occ=0.000000D+00 E= 3.275834D-01
MO Center= 5.8D-01, -6.8D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.394286 8 C s 159 27.263834 6 C s
130 -22.596527 5 C s 101 -16.155620 4 C s
256 -14.806622 10 C s 160 -12.925199 6 C px
161 11.524276 6 C py 131 -11.186687 5 C px
132 10.547774 5 C py 257 -9.223615 10 C px
Vector 102 Occ=0.000000D+00 E= 3.361816D-01
MO Center= 5.1D-01, -9.0D-02, -4.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.179243 6 C s 198 12.424810 8 C s
101 -12.350454 4 C s 130 -10.577321 5 C s
131 -10.546685 5 C px 161 8.075815 6 C py
103 -7.709638 4 C py 133 -6.617359 5 C pz
104 -6.458690 4 C pz 259 -6.155252 10 C pz
Vector 103 Occ=0.000000D+00 E= 3.389409D-01
MO Center= 2.3D-02, 7.8D-01, 5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.909442 6 C s 287 -8.290635 11 C py
45 -8.208042 2 N py 101 -8.105471 4 C s
288 6.884124 11 C pz 103 6.210420 4 C py
132 6.020621 5 C py 161 -5.909709 6 C py
130 5.736712 5 C s 259 -5.747276 10 C pz
Vector 104 Occ=0.000000D+00 E= 3.396373D-01
MO Center= 1.1D+00, -8.9D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.949461 6 C s 259 -8.180064 10 C pz
104 -7.986787 4 C pz 101 -7.800658 4 C s
288 7.821208 11 C pz 201 7.487045 8 C pz
317 6.188787 12 N pz 199 5.742517 8 C px
161 5.159924 6 C py 198 -5.074786 8 C s
Vector 105 Occ=0.000000D+00 E= 3.497151D-01
MO Center= -1.6D-01, -5.1D-01, 7.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 44.537493 6 C s 101 -25.509924 4 C s
256 -15.487947 10 C s 257 -15.391688 10 C px
103 -10.497434 4 C py 131 -10.454007 5 C px
132 10.222627 5 C py 102 -9.453951 4 C px
104 -9.264968 4 C pz 315 8.741009 12 N px
Vector 106 Occ=0.000000D+00 E= 3.562431D-01
MO Center= 1.6D-02, -1.7D+00, 5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.701670 6 C s 101 -17.920530 4 C s
257 -15.911766 10 C px 256 -14.287789 10 C s
198 13.964894 8 C s 104 -11.406772 4 C pz
130 -10.994504 5 C s 131 -8.317102 5 C px
259 -7.950395 10 C pz 288 7.955356 11 C pz
Vector 107 Occ=0.000000D+00 E= 3.624489D-01
MO Center= -4.4D-02, -6.6D-01, -7.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 32.207504 10 C s 257 25.442479 10 C px
200 21.292363 8 C py 259 20.053580 10 C pz
198 -19.334671 8 C s 103 -17.738175 4 C py
101 -14.216590 4 C s 161 14.027251 6 C py
199 13.379299 8 C px 201 10.999988 8 C pz
Vector 108 Occ=0.000000D+00 E= 3.769121D-01
MO Center= 1.8D-01, 7.2D-01, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.869885 2 N s 256 -13.920341 10 C s
101 11.773298 4 C s 257 -11.550633 10 C px
161 -11.346810 6 C py 200 -10.313664 8 C py
201 -7.843925 8 C pz 104 7.765619 4 C pz
133 7.730751 5 C pz 131 7.667013 5 C px
Vector 109 Occ=0.000000D+00 E= 3.807647D-01
MO Center= 2.0D-01, -9.6D-01, 3.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.688225 8 C s 101 21.073085 4 C s
256 -15.287416 10 C s 159 -13.151902 6 C s
130 -11.981006 5 C s 257 -11.838836 10 C px
104 11.735257 4 C pz 133 10.797577 5 C pz
131 9.646202 5 C px 102 9.011570 4 C px
Vector 110 Occ=0.000000D+00 E= 3.854075D-01
MO Center= -3.3D-02, -8.7D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -25.523301 12 N s 198 24.442017 8 C s
130 -17.550945 5 C s 43 17.436200 2 N s
200 15.758582 8 C py 372 11.135899 14 O s
258 -10.480500 10 C py 161 10.290268 6 C py
159 -9.991589 6 C s 132 9.439403 5 C py
Vector 111 Occ=0.000000D+00 E= 3.871243D-01
MO Center= -2.3D-01, -4.1D-01, -4.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.041809 4 C s 161 -13.281533 6 C py
131 11.599628 5 C px 133 10.560440 5 C pz
256 -10.427682 10 C s 200 -8.878606 8 C py
159 -8.640069 6 C s 103 7.601590 4 C py
199 -7.628813 8 C px 257 -7.429398 10 C px
Vector 112 Occ=0.000000D+00 E= 3.950935D-01
MO Center= 2.9D-01, -4.6D-02, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 22.973712 12 N s 198 20.366767 8 C s
130 -14.725540 5 C s 256 -11.566672 10 C s
259 -11.488180 10 C pz 343 -11.383181 13 O s
258 6.050188 10 C py 199 -5.565926 8 C px
317 5.232008 12 N pz 287 5.032467 11 C py
Vector 113 Occ=0.000000D+00 E= 4.021460D-01
MO Center= -3.4D-01, 8.3D-01, -3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.664219 2 N s 101 -14.430534 4 C s
14 -11.361498 1 O s 133 -9.026126 5 C pz
161 8.786456 6 C py 159 7.749088 6 C s
314 7.496524 12 N s 131 -7.417849 5 C px
287 -7.281187 11 C py 258 6.317500 10 C py
Vector 114 Occ=0.000000D+00 E= 4.163420D-01
MO Center= 1.4D-01, 6.5D-01, -1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 45.639224 6 C s 43 29.086921 2 N s
101 -28.292625 4 C s 256 -27.259367 10 C s
314 26.264988 12 N s 200 -14.667992 8 C py
72 -11.718298 3 O s 259 -11.364781 10 C pz
103 -10.051874 4 C py 257 -9.457098 10 C px
Vector 115 Occ=0.000000D+00 E= 4.274518D-01
MO Center= 3.2D-01, 5.6D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.682591 6 C s 256 -10.592292 10 C s
101 -8.930878 4 C s 194 -7.988505 8 C s
372 7.751811 14 O s 257 -7.713037 10 C px
200 -6.245489 8 C py 72 -4.950125 3 O s
315 4.716186 12 N px 343 -4.442413 13 O s
Vector 116 Occ=0.000000D+00 E= 4.327005D-01
MO Center= 1.6D-01, -4.5D-01, 7.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.791940 6 C s 101 -18.423160 4 C s
131 -11.554833 5 C px 281 -9.659193 11 C s
103 -8.587467 4 C py 133 -8.529912 5 C pz
256 -8.200325 10 C s 198 7.611220 8 C s
372 -7.445400 14 O s 161 6.755561 6 C py
Vector 117 Occ=0.000000D+00 E= 4.423650D-01
MO Center= 1.3D-01, 5.4D-01, 5.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.880351 6 C s 198 7.734141 8 C s
281 7.700137 11 C s 126 7.088918 5 C s
155 -5.850011 6 C s 101 -5.269499 4 C s
343 4.470547 13 O s 288 4.296560 11 C pz
104 -4.179468 4 C pz 259 -4.063431 10 C pz
Vector 118 Occ=0.000000D+00 E= 4.712537D-01
MO Center= 4.0D-01, 6.6D-01, 4.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.660080 2 N s 252 13.679848 10 C s
256 11.386683 10 C s 198 -10.977510 8 C s
97 -9.204777 4 C s 257 9.050757 10 C px
14 -8.090269 1 O s 200 8.029874 8 C py
199 7.177439 8 C px 126 -6.571182 5 C s
Vector 119 Occ=0.000000D+00 E= 4.840643D-01
MO Center= -4.5D-02, 1.1D+00, -2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.747609 3 O s 14 -13.711447 1 O s
45 -12.041342 2 N py 198 10.765680 8 C s
101 9.897001 4 C s 103 9.282834 4 C py
314 -9.015017 12 N s 257 -8.596301 10 C px
46 -7.743776 2 N pz 252 -7.330681 10 C s
Vector 120 Occ=0.000000D+00 E= 4.891597D-01
MO Center= -1.6D-01, -2.7D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 18.252368 13 O s 159 -14.395532 6 C s
72 12.343206 3 O s 314 -12.199888 12 N s
317 -10.590826 12 N pz 372 -10.584157 14 O s
315 -10.230537 12 N px 43 -9.638600 2 N s
101 8.363446 4 C s 256 8.071596 10 C s
Vector 121 Occ=0.000000D+00 E= 5.010705D-01
MO Center= -2.1D-02, 6.9D-01, 4.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.278563 3 O s 45 -13.746506 2 N py
343 -13.557956 13 O s 103 13.165768 4 C py
14 -12.028832 1 O s 101 9.926605 4 C s
259 -9.565276 10 C pz 372 9.488039 14 O s
256 -9.407070 10 C s 317 8.869613 12 N pz
Vector 122 Occ=0.000000D+00 E= 5.042167D-01
MO Center= 2.0D-01, -8.1D-02, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.717843 6 C s 161 -8.283695 6 C py
198 -8.116846 8 C s 314 8.014867 12 N s
256 -7.954002 10 C s 372 -7.809834 14 O s
101 -6.303190 4 C s 43 5.790117 2 N s
200 -5.467302 8 C py 72 -5.220606 3 O s
Vector 123 Occ=0.000000D+00 E= 5.143900D-01
MO Center= -4.5D-01, -3.2D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.816306 6 C s 198 16.517147 8 C s
372 15.900407 14 O s 130 -13.998409 5 C s
101 -13.061585 4 C s 256 -11.449683 10 C s
131 -9.874227 5 C px 257 -9.302068 10 C px
314 -9.180050 12 N s 317 9.198551 12 N pz
Vector 124 Occ=0.000000D+00 E= 5.172661D-01
MO Center= 2.4D-01, 8.6D-01, 3.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.796924 6 C s 103 11.138108 4 C py
72 10.930297 3 O s 45 -9.982904 2 N py
101 9.757631 4 C s 343 -9.091633 13 O s
314 8.109359 12 N s 198 7.907364 8 C s
259 -7.790644 10 C pz 14 -7.697009 1 O s
Vector 125 Occ=0.000000D+00 E= 5.378237D-01
MO Center= -3.9D-03, 2.4D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.609830 10 C s 257 18.318687 10 C px
198 -16.905046 8 C s 159 -13.870675 6 C s
259 12.798288 10 C pz 343 10.667719 13 O s
126 -10.081498 5 C s 200 9.927741 8 C py
161 9.521485 6 C py 281 8.215993 11 C s
Vector 126 Occ=0.000000D+00 E= 5.406284D-01
MO Center= -2.9D-01, 9.9D-02, -1.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.255012 8 C s 159 -14.747598 6 C s
130 -12.832962 5 C s 14 -11.605644 1 O s
101 11.112683 4 C s 45 -10.270902 2 N py
281 9.645629 11 C s 155 9.516707 6 C s
43 9.007864 2 N s 72 7.600215 3 O s
Vector 127 Occ=0.000000D+00 E= 5.448272D-01
MO Center= 2.0D-01, 3.0D-01, 1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.784979 2 N s 72 -8.981961 3 O s
198 -8.634225 8 C s 103 -7.042791 4 C py
101 -6.443669 4 C s 372 -6.399491 14 O s
314 6.136988 12 N s 159 5.883349 6 C s
252 -5.586567 10 C s 130 5.497511 5 C s
Vector 128 Occ=0.000000D+00 E= 5.563099D-01
MO Center= 3.4D-01, 4.7D-01, 2.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.978875 6 C s 97 11.608675 4 C s
43 -9.931639 2 N s 256 -8.924590 10 C s
161 -8.581542 6 C py 126 -8.446923 5 C s
372 8.329702 14 O s 257 -8.266498 10 C px
252 7.913146 10 C s 200 -6.544896 8 C py
Vector 129 Occ=0.000000D+00 E= 5.590618D-01
MO Center= -3.4D-01, -4.5D-02, -4.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 26.405841 8 C s 130 -21.488249 5 C s
43 14.113855 2 N s 161 13.239552 6 C py
343 -10.514416 13 O s 372 9.561869 14 O s
14 -9.261819 1 O s 317 9.236790 12 N pz
200 9.119546 8 C py 131 -7.475580 5 C px
Vector 130 Occ=0.000000D+00 E= 5.714248D-01
MO Center= 5.5D-01, 8.9D-01, 7.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.484550 10 C s 161 9.390370 6 C py
257 7.705336 10 C px 200 7.533552 8 C py
259 6.728471 10 C pz 199 6.495361 8 C px
133 -6.416472 5 C pz 287 -6.152459 11 C py
159 -5.607271 6 C s 160 -5.206517 6 C px
Vector 131 Occ=0.000000D+00 E= 5.875475D-01
MO Center= -1.9D-01, 8.0D-01, 2.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.246475 6 C s 43 11.899991 2 N s
256 -8.280544 10 C s 97 -6.863059 4 C s
103 -6.439297 4 C py 132 6.419189 5 C py
14 -6.130622 1 O s 257 -5.727635 10 C px
252 -5.055520 10 C s 101 -5.012119 4 C s
Vector 132 Occ=0.000000D+00 E= 5.927278D-01
MO Center= 8.0D-01, 1.2D-01, 4.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.586642 6 C s 101 -7.846439 4 C s
256 -6.560784 10 C s 200 -5.283350 8 C py
343 4.700526 13 O s 372 -3.928083 14 O s
162 -3.759129 6 C pz 315 -3.528195 12 N px
390 3.067357 15 H s 104 -2.910508 4 C pz
Vector 133 Occ=0.000000D+00 E= 6.053320D-01
MO Center= 4.1D-01, 4.2D-01, 6.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.462422 12 N s 194 9.366729 8 C s
132 -8.189253 5 C py 343 -8.170745 13 O s
126 -7.763978 5 C s 72 7.432435 3 O s
258 7.230744 10 C py 155 -6.924958 6 C s
159 -6.352207 6 C s 198 -6.334070 8 C s
Vector 134 Occ=0.000000D+00 E= 6.183843D-01
MO Center= 4.7D-01, 1.3D-01, 2.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.967048 6 C s 101 -10.936432 4 C s
194 10.959535 8 C s 314 10.651628 12 N s
43 10.305534 2 N s 256 -8.667462 10 C s
343 -6.299862 13 O s 155 -6.179292 6 C s
259 -6.058227 10 C pz 252 -5.539706 10 C s
Vector 135 Occ=0.000000D+00 E= 6.299534D-01
MO Center= 6.4D-01, 8.5D-01, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.477503 5 C s 314 -8.503965 12 N s
198 -7.963541 8 C s 160 5.850283 6 C px
343 5.661177 13 O s 259 4.389907 10 C pz
101 4.318337 4 C s 97 4.032125 4 C s
317 -3.887336 12 N pz 161 -3.866712 6 C py
Vector 136 Occ=0.000000D+00 E= 6.444417D-01
MO Center= 9.4D-01, 1.1D+00, 1.0D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.875942 6 C s 101 -16.396003 4 C s
132 10.439874 5 C py 160 -8.969630 6 C px
155 -8.652413 6 C s 162 -8.520784 6 C pz
256 -8.188606 10 C s 102 -7.843621 4 C px
103 -7.676574 4 C py 104 -7.355619 4 C pz
Vector 137 Occ=0.000000D+00 E= 6.556158D-01
MO Center= 1.3D-01, -1.3D-02, 1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 16.000607 12 N s 252 -8.972028 10 C s
256 -6.923774 10 C s 343 -6.717767 13 O s
132 -6.051431 5 C py 103 5.406488 4 C py
97 -4.921176 4 C s 131 4.317192 5 C px
254 4.055470 10 C py 259 -3.916626 10 C pz
Vector 138 Occ=0.000000D+00 E= 6.663387D-01
MO Center= 1.2D+00, 9.5D-02, 8.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.959248 8 C s 194 9.497441 8 C s
43 9.404466 2 N s 281 9.274882 11 C s
126 8.750547 5 C s 130 -7.926483 5 C s
159 -7.385937 6 C s 155 -6.774909 6 C s
101 6.423111 4 C s 227 -6.351847 9 O s
Vector 139 Occ=0.000000D+00 E= 6.747764D-01
MO Center= 1.9D-01, 9.5D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.906828 4 C s 198 16.694375 8 C s
43 -15.007702 2 N s 130 -10.264304 5 C s
281 -8.776557 11 C s 287 6.678056 11 C py
155 -5.665490 6 C s 314 5.456299 12 N s
14 5.003671 1 O s 283 -4.657252 11 C py
Vector 140 Occ=0.000000D+00 E= 6.964002D-01
MO Center= 3.2D-01, 2.3D-01, 5.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.954202 8 C s 252 -10.728427 10 C s
281 9.471667 11 C s 161 -8.900180 6 C py
126 -8.679915 5 C s 198 -7.691289 8 C s
131 6.336434 5 C px 130 6.218006 5 C s
101 6.082840 4 C s 256 -5.511634 10 C s
Vector 141 Occ=0.000000D+00 E= 7.115619D-01
MO Center= 6.4D-02, 6.3D-01, 3.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.117299 6 C s 101 -16.409965 4 C s
194 -10.809315 8 C s 131 -8.519125 5 C px
97 8.102054 4 C s 126 -7.722064 5 C s
130 -7.327094 5 C s 160 -7.182548 6 C px
161 6.930841 6 C py 133 -6.775093 5 C pz
Vector 142 Occ=0.000000D+00 E= 7.155370D-01
MO Center= 1.0D-01, -1.9D-02, 4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.247815 5 C s 97 -11.806853 4 C s
252 -11.652963 10 C s 155 -9.216915 6 C s
101 -8.801007 4 C s 161 7.846522 6 C py
281 7.674360 11 C s 194 7.456143 8 C s
256 6.780168 10 C s 131 -6.197828 5 C px
Vector 143 Occ=0.000000D+00 E= 7.279979D-01
MO Center= 3.1D-01, 2.1D-01, 2.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.733745 10 C s 256 14.762291 10 C s
281 -11.066811 11 C s 198 -10.893759 8 C s
314 -10.471497 12 N s 159 -9.707222 6 C s
257 7.173000 10 C px 155 -6.596378 6 C s
259 6.484920 10 C pz 196 6.313761 8 C py
Vector 144 Occ=0.000000D+00 E= 7.458318D-01
MO Center= -3.4D-01, -6.5D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.423276 10 C s 198 -12.744415 8 C s
97 11.442275 4 C s 310 9.969541 12 N s
159 -9.614088 6 C s 257 9.094634 10 C px
281 -8.792844 11 C s 259 7.921698 10 C pz
130 7.577739 5 C s 314 -6.731924 12 N s
Vector 145 Occ=0.000000D+00 E= 7.525959D-01
MO Center= 1.4D-01, 8.8D-01, 8.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.823250 6 C s 39 -9.710298 2 N s
101 -8.446300 4 C s 198 7.197394 8 C s
155 -6.875116 6 C s 126 6.614401 5 C s
281 6.449961 11 C s 130 -5.898253 5 C s
310 -5.701080 12 N s 131 -5.224854 5 C px
Vector 146 Occ=0.000000D+00 E= 7.760609D-01
MO Center= 1.4D-01, 7.4D-02, 3.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.909677 8 C s 314 5.536797 12 N s
281 -5.480198 11 C s 310 -5.117130 12 N s
39 -4.840328 2 N s 227 -4.298375 9 O s
126 3.713882 5 C s 256 -2.834952 10 C s
198 2.637930 8 C s 99 -2.621877 4 C py
Vector 147 Occ=0.000000D+00 E= 7.790168D-01
MO Center= 1.1D-02, 3.7D-01, 3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 23.778445 11 C s 97 -14.356404 4 C s
155 -9.326012 6 C s 252 -9.159136 10 C s
257 8.247993 10 C px 159 -6.940738 6 C s
256 6.901949 10 C s 99 6.860557 4 C py
43 6.044699 2 N s 194 5.606276 8 C s
Vector 148 Occ=0.000000D+00 E= 7.964533D-01
MO Center= -1.3D-01, 9.6D-03, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.081227 10 C s 283 12.918885 11 C py
99 9.934308 4 C py 198 8.753794 8 C s
97 -7.927919 4 C s 253 -6.781147 10 C px
257 -5.247142 10 C px 282 -5.218789 11 C px
126 -5.110482 5 C s 196 -4.896648 8 C py
Vector 149 Occ=0.000000D+00 E= 8.067572D-01
MO Center= 8.0D-01, -9.7D-03, 4.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.302080 6 C s 198 9.893087 8 C s
97 -9.343509 4 C s 253 -9.302528 10 C px
101 -8.960473 4 C s 283 8.848502 11 C py
130 -8.766653 5 C s 195 -6.919679 8 C px
161 6.883907 6 C py 281 6.559580 11 C s
Vector 150 Occ=0.000000D+00 E= 8.364138D-01
MO Center= -7.1D-01, 1.9D+00, -1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.539135 6 C s 198 -7.958419 8 C s
101 -7.736865 4 C s 102 -6.652398 4 C px
130 4.997138 5 C s 44 4.345637 2 N px
43 3.748319 2 N s 161 -3.300218 6 C py
286 2.480367 11 C px 283 2.423739 11 C py
Vector 151 Occ=0.000000D+00 E= 8.459903D-01
MO Center= 2.3D-01, -9.1D-01, 3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.050141 4 C s 198 10.107571 8 C s
256 -9.443511 10 C s 257 -8.208794 10 C px
103 7.735800 4 C py 314 6.447078 12 N s
131 6.280052 5 C px 133 5.985166 5 C pz
200 -5.766481 8 C py 161 -5.711134 6 C py
Vector 152 Occ=0.000000D+00 E= 8.512905D-01
MO Center= 1.6D-01, -1.0D+00, 2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.758698 6 C s 198 -8.220624 8 C s
101 -7.361797 4 C s 252 -6.088500 10 C s
130 5.935257 5 C s 254 -5.320313 10 C py
196 4.664493 8 C py 227 4.652875 9 O s
104 -4.581260 4 C pz 281 4.501718 11 C s
Vector 153 Occ=0.000000D+00 E= 8.787910D-01
MO Center= -2.4D-01, -5.5D-01, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.212654 4 C s 39 -6.416883 2 N s
310 6.259559 12 N s 159 6.177635 6 C s
252 -6.171750 10 C s 314 -5.914307 12 N s
254 4.402649 10 C py 312 4.294493 12 N py
101 -4.102652 4 C s 281 -4.053358 11 C s
Vector 154 Occ=0.000000D+00 E= 8.836113D-01
MO Center= -5.1D-01, 1.2D+00, -6.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.185040 6 C s 43 14.346668 2 N s
101 -10.786844 4 C s 97 9.947333 4 C s
314 8.160804 12 N s 256 -7.619193 10 C s
14 -5.637235 1 O s 281 -5.395260 11 C s
126 -4.537292 5 C s 252 4.484784 10 C s
Vector 155 Occ=0.000000D+00 E= 8.938553D-01
MO Center= 3.8D-01, 1.1D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.404455 11 C s 97 -9.602326 4 C s
126 9.569147 5 C s 159 -9.361056 6 C s
314 -8.115545 12 N s 101 7.822396 4 C s
194 7.709183 8 C s 155 -7.422819 6 C s
160 4.458334 6 C px 128 -4.374812 5 C py
Vector 156 Occ=0.000000D+00 E= 9.054789D-01
MO Center= 2.5D-01, -2.4D-01, 3.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.851732 12 N s 155 -5.773908 6 C s
159 5.788924 6 C s 126 5.549088 5 C s
196 4.753243 8 C py 256 -4.383297 10 C s
39 -4.335006 2 N s 223 4.069943 9 O s
372 -3.767025 14 O s 343 -3.386258 13 O s
Vector 157 Occ=0.000000D+00 E= 9.414090D-01
MO Center= 2.1D-01, 6.9D-01, 4.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.326497 4 C s 39 -7.618724 2 N s
252 -6.432916 10 C s 283 -6.076092 11 C py
281 -5.621651 11 C s 310 5.431677 12 N s
43 -4.544279 2 N s 100 -3.898214 4 C pz
101 -3.259791 4 C s 129 2.773528 5 C pz
Vector 158 Occ=0.000000D+00 E= 9.590158D-01
MO Center= 5.2D-01, -2.2D-01, 6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 19.001915 6 C s 126 -17.246253 5 C s
252 17.025440 10 C s 281 -15.594824 11 C s
194 -9.999196 8 C s 97 9.641167 4 C s
128 7.721085 5 C py 156 -7.423460 6 C px
195 6.066488 8 C px 254 5.794282 10 C py
Vector 159 Occ=0.000000D+00 E= 9.743016D-01
MO Center= 3.6D-01, 8.6D-01, 1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.958107 10 C s 155 5.846306 6 C s
126 -4.853314 5 C s 283 4.080688 11 C py
196 -3.649790 8 C py 72 -3.277573 3 O s
310 -3.166487 12 N s 194 -3.047851 8 C s
253 -2.934103 10 C px 257 2.857456 10 C px
Vector 160 Occ=0.000000D+00 E= 9.807993D-01
MO Center= 1.9D-01, -2.3D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -15.701964 11 C s 155 14.310074 6 C s
126 -11.831875 5 C s 252 11.394719 10 C s
39 9.354889 2 N s 254 8.439877 10 C py
159 8.062101 6 C s 194 -8.032800 8 C s
100 6.813743 4 C pz 128 6.807553 5 C py
Vector 161 Occ=0.000000D+00 E= 9.931045D-01
MO Center= 1.2D-01, 6.7D-01, 2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.439906 6 C s 198 4.302178 8 C s
256 -4.172406 10 C s 155 4.071718 6 C s
253 -3.941175 10 C px 97 3.657751 4 C s
310 3.608780 12 N s 259 -3.100554 10 C pz
195 -3.066504 8 C px 343 -3.025890 13 O s
Vector 162 Occ=0.000000D+00 E= 1.034212D+00
MO Center= 3.8D-02, 7.1D-01, -2.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.609416 4 C pz 68 3.117623 3 O s
43 3.057759 2 N s 99 -2.875894 4 C py
281 -2.826050 11 C s 252 -2.740107 10 C s
41 -2.715323 2 N py 10 2.660368 1 O s
314 2.400707 12 N s 42 2.374434 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.044989D+00
MO Center= -5.4D-02, -1.7D+00, 6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.582991 12 N s 343 -5.212276 13 O s
281 4.323993 11 C s 126 4.013099 5 C s
372 -3.077344 14 O s 254 -2.771054 10 C py
312 -2.608649 12 N py 159 -2.579520 6 C s
342 2.562651 13 O pz 194 2.334068 8 C s
Vector 164 Occ=0.000000D+00 E= 1.055105D+00
MO Center= 3.5D-01, 2.5D-01, 1.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.539844 5 C s 155 -5.052947 6 C s
252 -4.844922 10 C s 198 -3.828187 8 C s
227 3.571322 9 O s 195 -3.424585 8 C px
100 -3.405252 4 C pz 156 2.789056 6 C px
256 2.666282 10 C s 223 2.561633 9 O s
Vector 165 Occ=0.000000D+00 E= 1.060006D+00
MO Center= -5.7D-01, 3.0D-01, -6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.460056 6 C s 256 -6.501036 10 C s
281 5.674620 11 C s 257 -5.064321 10 C px
200 -4.770685 8 C py 252 -3.881910 10 C s
198 3.715859 8 C s 101 -3.593147 4 C s
254 -3.462176 10 C py 43 -3.125598 2 N s
Vector 166 Occ=0.000000D+00 E= 1.070351D+00
MO Center= -3.1D-01, 7.2D-01, -5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.025956 10 C s 198 6.472071 8 C s
159 -5.600721 6 C s 101 5.168357 4 C s
194 5.150615 8 C s 253 -4.404021 10 C px
130 -4.101455 5 C s 97 -4.076964 4 C s
283 3.985706 11 C py 281 -3.631276 11 C s
Vector 167 Occ=0.000000D+00 E= 1.076666D+00
MO Center= -3.4D-01, 1.5D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.762768 4 C s 159 -12.031759 6 C s
133 9.011052 5 C pz 131 8.890733 5 C px
103 8.706716 4 C py 161 -8.633029 6 C py
281 -8.211655 11 C s 256 -7.772849 10 C s
252 7.454101 10 C s 314 6.599486 12 N s
Vector 168 Occ=0.000000D+00 E= 1.083431D+00
MO Center= -1.9D-01, 7.9D-02, 2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.714522 2 N s 159 9.442784 6 C s
72 -7.866690 3 O s 101 -7.063555 4 C s
314 4.963559 12 N s 97 4.933771 4 C s
39 4.901103 2 N s 343 -4.837755 13 O s
99 -4.320405 4 C py 310 3.662370 12 N s
Vector 169 Occ=0.000000D+00 E= 1.085555D+00
MO Center= 3.1D-01, 1.9D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.165175 2 N s 101 -6.466551 4 C s
159 6.156312 6 C s 281 -6.131054 11 C s
99 -4.702484 4 C py 72 -4.554691 3 O s
43 4.074081 2 N s 372 -4.014217 14 O s
131 -3.877052 5 C px 194 3.658698 8 C s
Vector 170 Occ=0.000000D+00 E= 1.092722D+00
MO Center= 1.0D-01, 3.1D-01, -4.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.341709 4 C s 281 -8.316450 11 C s
126 -7.064380 5 C s 159 -5.056208 6 C s
101 4.892434 4 C s 99 -4.512624 4 C py
155 4.118103 6 C s 43 -4.093768 2 N s
128 3.968136 5 C py 14 3.048128 1 O s
Vector 171 Occ=0.000000D+00 E= 1.098765D+00
MO Center= 4.1D-01, -2.8D-01, -7.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.115947 10 C s 97 5.966522 4 C s
257 5.551221 10 C px 199 4.992866 8 C px
281 -4.979064 11 C s 161 4.924091 6 C py
259 4.621466 10 C pz 198 -4.466004 8 C s
99 -4.055953 4 C py 101 -3.751332 4 C s
Vector 172 Occ=0.000000D+00 E= 1.110661D+00
MO Center= 6.3D-01, -4.6D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.807217 8 C s 43 -8.718721 2 N s
14 7.090812 1 O s 252 -6.115861 10 C s
200 -6.012608 8 C py 198 -5.238681 8 C s
101 5.196064 4 C s 372 -5.085258 14 O s
103 4.640034 4 C py 130 4.551184 5 C s
Vector 173 Occ=0.000000D+00 E= 1.119447D+00
MO Center= -8.4D-01, 1.1D+00, -1.1D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.035315 6 C s 97 6.490833 4 C s
101 6.502106 4 C s 198 5.391156 8 C s
281 -5.353295 11 C s 314 4.250301 12 N s
104 4.107547 4 C pz 131 3.629963 5 C px
72 3.557994 3 O s 310 3.152572 12 N s
Vector 174 Occ=0.000000D+00 E= 1.120948D+00
MO Center= -1.9D-02, -8.6D-03, 7.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.891174 6 C s 97 10.375222 4 C s
194 -9.708953 8 C s 101 -8.111155 4 C s
198 7.845553 8 C s 252 7.481746 10 C s
126 -6.828849 5 C s 130 -4.713233 5 C s
256 -4.532313 10 C s 131 -4.415233 5 C px
Vector 175 Occ=0.000000D+00 E= 1.132519D+00
MO Center= -2.5D-01, 2.6D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.445319 12 N s 126 -5.511417 5 C s
155 4.950245 6 C s 372 -4.809224 14 O s
194 -4.510000 8 C s 43 -4.388675 2 N s
343 -4.401639 13 O s 101 3.931349 4 C s
161 -3.903040 6 C py 159 -3.875878 6 C s
Vector 176 Occ=0.000000D+00 E= 1.144949D+00
MO Center= 6.6D-02, 7.8D-02, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.130499 8 C s 14 -9.650857 1 O s
194 8.119332 8 C s 281 7.764103 11 C s
343 -7.420523 13 O s 256 -6.511703 10 C s
97 -6.386114 4 C s 101 5.980645 4 C s
130 -5.694188 5 C s 372 5.087562 14 O s
Vector 177 Occ=0.000000D+00 E= 1.152170D+00
MO Center= 2.5D-01, -7.7D-01, 7.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.748342 5 C s 252 -8.091834 10 C s
72 4.695370 3 O s 101 -4.645061 4 C s
194 4.163382 8 C s 128 -3.974170 5 C py
159 3.763850 6 C s 14 -3.320706 1 O s
133 -2.998542 5 C pz 254 -2.747518 10 C py
Vector 178 Occ=0.000000D+00 E= 1.157865D+00
MO Center= -3.4D-01, -5.1D-01, 6.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -9.481896 8 C s 372 -9.266737 14 O s
130 8.822189 5 C s 343 8.742872 13 O s
281 8.597730 11 C s 14 -7.322037 1 O s
161 -5.851905 6 C py 126 -5.628105 5 C s
315 -5.631786 12 N px 317 -5.628419 12 N pz
Vector 179 Occ=0.000000D+00 E= 1.163476D+00
MO Center= -2.4D-01, 5.5D-01, -2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.748601 6 C s 126 10.042194 5 C s
198 9.289972 8 C s 43 7.447464 2 N s
130 -6.954410 5 C s 281 -6.381113 11 C s
101 6.202457 4 C s 72 -5.986486 3 O s
97 -5.682203 4 C s 99 -4.830274 4 C py
Vector 180 Occ=0.000000D+00 E= 1.175588D+00
MO Center= -5.6D-02, -1.0D+00, 2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.691689 4 C s 159 -14.324786 6 C s
198 12.569622 8 C s 314 -12.548133 12 N s
252 -7.606305 10 C s 130 -6.649223 5 C s
343 6.421489 13 O s 43 -6.324978 2 N s
133 5.478457 5 C pz 281 4.861001 11 C s
Vector 181 Occ=0.000000D+00 E= 1.178388D+00
MO Center= -2.2D-01, 1.2D+00, -3.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.864449 2 N s 159 10.989259 6 C s
72 -9.336569 3 O s 101 -8.479349 4 C s
130 -7.630455 5 C s 126 -7.350716 5 C s
103 -7.287404 4 C py 194 -7.278159 8 C s
97 7.065349 4 C s 198 6.536666 8 C s
Vector 182 Occ=0.000000D+00 E= 1.189834D+00
MO Center= 4.4D-01, -8.9D-01, 3.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -7.472202 10 C s 257 -7.151248 10 C px
159 6.987361 6 C s 126 -5.390380 5 C s
198 4.943196 8 C s 201 -4.781880 8 C pz
14 -4.428904 1 O s 200 -4.395509 8 C py
45 -3.801845 2 N py 314 -3.648409 12 N s
Vector 183 Occ=0.000000D+00 E= 1.203517D+00
MO Center= 1.2D+00, -6.3D-01, 7.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.127532 6 C s 256 -14.486827 10 C s
200 -10.352972 8 C py 257 -9.248762 10 C px
201 -6.092550 8 C pz 199 -5.611182 8 C px
161 -5.389987 6 C py 101 -5.162946 4 C s
72 -4.946672 3 O s 155 -4.955936 6 C s
Vector 184 Occ=0.000000D+00 E= 1.208022D+00
MO Center= 7.8D-02, -4.2D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.620614 12 N s 252 11.317765 10 C s
256 -11.135026 10 C s 194 -8.642641 8 C s
200 -8.141829 8 C py 101 7.856570 4 C s
155 7.585956 6 C s 257 -7.191549 10 C px
368 6.798747 14 O s 103 6.727559 4 C py
Vector 185 Occ=0.000000D+00 E= 1.210553D+00
MO Center= 4.8D-01, 3.8D-02, 5.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.634059 8 C s 281 9.638204 11 C s
256 7.260947 10 C s 126 -6.803471 5 C s
198 -6.825695 8 C s 99 6.382349 4 C py
223 -6.041800 9 O s 257 5.654291 10 C px
97 -5.418797 4 C s 200 5.152353 8 C py
Vector 186 Occ=0.000000D+00 E= 1.217161D+00
MO Center= 2.3D-02, 6.3D-01, -9.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -10.593142 8 C s 97 10.105496 4 C s
155 8.433940 6 C s 256 6.585266 10 C s
159 -6.471403 6 C s 257 5.636601 10 C px
200 5.360229 8 C py 14 4.798890 1 O s
161 4.691562 6 C py 130 -4.213860 5 C s
Vector 187 Occ=0.000000D+00 E= 1.230804D+00
MO Center= 2.8D-02, 8.3D-01, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.684957 4 C s 159 8.557136 6 C s
198 8.120927 8 C s 281 -6.784327 11 C s
256 -6.292514 10 C s 126 5.906587 5 C s
283 -4.866578 11 C py 72 -4.477247 3 O s
130 -4.455309 5 C s 194 -4.201771 8 C s
Vector 188 Occ=0.000000D+00 E= 1.235818D+00
MO Center= 1.5D-01, -1.1D-01, 3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.692366 1 O s 45 6.047651 2 N py
198 -5.796094 8 C s 72 -5.428006 3 O s
314 -5.239622 12 N s 195 5.180959 8 C px
256 5.204811 10 C s 252 5.001980 10 C s
223 -4.757816 9 O s 155 4.720818 6 C s
Vector 189 Occ=0.000000D+00 E= 1.247450D+00
MO Center= -1.4D-01, 2.9D-02, 2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.572958 8 C s 159 -12.852494 6 C s
72 11.043619 3 O s 283 10.212989 11 C py
130 -10.024783 5 C s 314 -9.235630 12 N s
161 9.100947 6 C py 194 -8.949421 8 C s
14 -8.803172 1 O s 252 8.839426 10 C s
Vector 190 Occ=0.000000D+00 E= 1.260426D+00
MO Center= 8.5D-02, 5.1D-01, 4.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.069020 5 C s 155 -16.238450 6 C s
281 14.079597 11 C s 43 -12.617105 2 N s
252 -8.894191 10 C s 128 -5.764968 5 C py
14 5.679084 1 O s 198 4.547656 8 C s
194 4.155815 8 C s 72 4.030375 3 O s
Vector 191 Occ=0.000000D+00 E= 1.272142D+00
MO Center= 9.5D-03, 3.0D-01, 1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.149823 13 O s 194 -7.168722 8 C s
126 -6.941758 5 C s 198 -5.894600 8 C s
372 -5.894849 14 O s 14 5.852866 1 O s
155 5.831469 6 C s 43 -5.299846 2 N s
252 5.215100 10 C s 317 -4.698514 12 N pz
Vector 192 Occ=0.000000D+00 E= 1.282142D+00
MO Center= -7.8D-01, -8.3D-01, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.640602 14 O s 343 -13.159758 13 O s
317 10.620669 12 N pz 315 9.843888 12 N px
10 -9.554466 1 O s 159 8.866312 6 C s
259 -8.233901 10 C pz 368 -8.250655 14 O s
14 8.183043 1 O s 256 -7.872057 10 C s
Vector 193 Occ=0.000000D+00 E= 1.294220D+00
MO Center= -7.2D-02, 1.3D+00, -3.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 17.387600 10 C s 72 -13.136273 3 O s
45 9.037214 2 N py 68 8.860237 3 O s
14 7.848715 1 O s 103 -7.079540 4 C py
314 -6.922595 12 N s 343 6.897942 13 O s
97 6.442314 4 C s 281 -6.226604 11 C s
Vector 194 Occ=0.000000D+00 E= 1.297204D+00
MO Center= -1.1D-01, -7.1D-01, 1.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 11.901077 12 N s 43 9.373213 2 N s
343 -7.330628 13 O s 159 7.293301 6 C s
256 -6.123405 10 C s 339 5.923971 13 O s
101 -5.486092 4 C s 310 -4.810949 12 N s
68 4.553207 3 O s 259 -4.522697 10 C pz
Vector 195 Occ=0.000000D+00 E= 1.312086D+00
MO Center= 1.6D-01, -1.0D-01, 1.0D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 20.196263 11 C s 97 -16.966070 4 C s
252 -15.904247 10 C s 155 -13.333804 6 C s
72 -10.733634 3 O s 195 -10.521894 8 C px
126 10.343490 5 C s 314 9.161259 12 N s
223 9.020172 9 O s 343 -8.517572 13 O s
Vector 196 Occ=0.000000D+00 E= 1.323629D+00
MO Center= 1.3D-01, 4.5D-01, 3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.831699 6 C s 155 -8.518091 6 C s
101 -8.007201 4 C s 43 7.800237 2 N s
314 7.452903 12 N s 281 -6.597513 11 C s
72 -6.287971 3 O s 194 5.900037 8 C s
97 -5.673531 4 C s 256 -4.633230 10 C s
Vector 197 Occ=0.000000D+00 E= 1.334443D+00
MO Center= -1.5D-01, -5.6D-01, 1.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.023093 8 C s 126 13.647890 5 C s
97 -12.189348 4 C s 130 -11.912327 5 C s
252 10.900006 10 C s 372 10.681270 14 O s
43 10.150640 2 N s 256 -9.176002 10 C s
159 8.799096 6 C s 343 -8.626869 13 O s
Vector 198 Occ=0.000000D+00 E= 1.339516D+00
MO Center= 3.7D-01, 5.3D-01, 3.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.928770 11 C s 126 -7.898686 5 C s
194 -6.615478 8 C s 372 5.979648 14 O s
198 5.765971 8 C s 223 5.348907 9 O s
343 -4.447586 13 O s 317 4.100075 12 N pz
196 4.066207 8 C py 259 -4.033675 10 C pz
Vector 199 Occ=0.000000D+00 E= 1.344307D+00
MO Center= 2.0D-01, 5.1D-01, 2.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 11.720479 13 O s 256 10.821019 10 C s
72 -10.349999 3 O s 101 -9.701541 4 C s
103 -9.257356 4 C py 257 9.066905 10 C px
161 8.650635 6 C py 259 8.355681 10 C pz
194 -8.011022 8 C s 372 -7.754474 14 O s
Vector 200 Occ=0.000000D+00 E= 1.366064D+00
MO Center= 1.2D-02, 1.5D-01, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -20.894964 11 C s 97 19.555763 4 C s
314 9.167155 12 N s 99 -9.069783 4 C py
283 -7.129320 11 C py 343 -6.553182 13 O s
198 5.358581 8 C s 252 5.272973 10 C s
161 5.091356 6 C py 339 5.046595 13 O s
Vector 201 Occ=0.000000D+00 E= 1.376659D+00
MO Center= 1.4D-01, 4.5D-01, 1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.705230 6 C s 97 -9.595745 4 C s
101 7.152641 4 C s 159 -7.068282 6 C s
100 -5.848267 4 C pz 127 -5.607240 5 C px
129 -4.511622 5 C pz 314 -4.347563 12 N s
98 -4.242254 4 C px 194 -4.079893 8 C s
Vector 202 Occ=0.000000D+00 E= 1.384290D+00
MO Center= 5.5D-01, -4.2D-01, 3.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.507692 6 C s 97 12.405871 4 C s
126 -10.338615 5 C s 196 -7.158289 8 C py
43 -5.385286 2 N s 72 4.741576 3 O s
128 4.263474 5 C py 157 -4.237907 6 C py
259 -3.624079 10 C pz 158 -3.507591 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.405176D+00
MO Center= 9.2D-02, 5.0D-01, 7.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.609093 4 C s 281 -10.201017 11 C s
159 9.881698 6 C s 314 6.139145 12 N s
253 -5.987337 10 C px 283 5.990067 11 C py
157 -5.552772 6 C py 43 -5.497853 2 N s
256 -5.020419 10 C s 101 -4.981109 4 C s
Vector 204 Occ=0.000000D+00 E= 1.421414D+00
MO Center= 6.2D-01, 2.2D-01, 4.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.906991 6 C s 194 -11.354453 8 C s
196 -8.399623 8 C py 281 8.386682 11 C s
198 6.296246 8 C s 126 -6.031656 5 C s
43 5.877529 2 N s 223 -5.674820 9 O s
157 -5.437595 6 C py 256 -5.397238 10 C s
Vector 205 Occ=0.000000D+00 E= 1.448157D+00
MO Center= 3.1D-01, 1.5D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 24.481112 10 C s 281 -18.672802 11 C s
194 -13.604232 8 C s 97 10.956269 4 C s
126 -8.715552 5 C s 155 6.733370 6 C s
159 6.748703 6 C s 132 4.388703 5 C py
282 -4.166773 11 C px 310 -4.163390 12 N s
Vector 206 Occ=0.000000D+00 E= 1.462936D+00
MO Center= 2.0D-01, 4.1D-01, 2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.706884 6 C s 97 11.395507 4 C s
159 -8.187826 6 C s 281 -7.111482 11 C s
101 6.784073 4 C s 126 -6.140677 5 C s
314 -5.343118 12 N s 310 4.628066 12 N s
252 3.878106 10 C s 39 -3.824310 2 N s
Vector 207 Occ=0.000000D+00 E= 1.474311D+00
MO Center= -4.5D-01, 5.8D-01, -6.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.625306 6 C s 97 7.954758 4 C s
101 -7.718904 4 C s 39 -5.907380 2 N s
314 -5.582665 12 N s 343 4.974194 13 O s
103 -4.830338 4 C py 194 -4.347341 8 C s
281 -4.185900 11 C s 131 -3.791640 5 C px
Vector 208 Occ=0.000000D+00 E= 1.490847D+00
MO Center= 1.6D-01, 5.9D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -18.198345 11 C s 97 17.099079 4 C s
252 14.969249 10 C s 155 14.309009 6 C s
126 -12.985531 5 C s 194 -11.317143 8 C s
43 -7.440083 2 N s 99 -5.754532 4 C py
195 5.484762 8 C px 223 -5.373525 9 O s
Vector 209 Occ=0.000000D+00 E= 1.499029D+00
MO Center= 3.4D-02, 6.9D-01, 1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 6.674731 11 C py 99 6.189159 4 C py
97 -6.024351 4 C s 253 -4.324359 10 C px
252 4.256330 10 C s 126 -4.221020 5 C s
161 4.218539 6 C py 132 -3.884587 5 C py
310 -3.691728 12 N s 156 3.199699 6 C px
Vector 210 Occ=0.000000D+00 E= 1.511852D+00
MO Center= -5.4D-01, 4.7D-01, -5.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 14.654066 11 C s 97 -7.321188 4 C s
252 -6.628873 10 C s 99 3.694345 4 C py
198 3.313642 8 C s 130 -2.931518 5 C s
43 2.907600 2 N s 39 2.836001 2 N s
100 2.828225 4 C pz 157 -2.479645 6 C py
Vector 211 Occ=0.000000D+00 E= 1.527348D+00
MO Center= -2.3D-02, 6.4D-02, 6.1D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.028741 5 C s 155 -7.991448 6 C s
97 -6.318376 4 C s 223 6.143888 9 O s
198 5.916041 8 C s 195 -3.996060 8 C px
130 -3.928044 5 C s 132 3.531364 5 C py
43 3.306527 2 N s 103 -3.139912 4 C py
Vector 212 Occ=0.000000D+00 E= 1.547010D+00
MO Center= -2.8D-01, -8.7D-01, 2.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.397106 4 C s 159 -9.027870 6 C s
283 -8.995712 11 C py 155 7.241551 6 C s
99 -6.322609 4 C py 198 -5.953909 8 C s
39 -5.147652 2 N s 100 -4.862514 4 C pz
253 4.845074 10 C px 101 4.770746 4 C s
Vector 213 Occ=0.000000D+00 E= 1.579528D+00
MO Center= 4.8D-01, 7.1D-01, 6.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.173932 5 C s 198 6.300563 8 C s
314 -3.811429 12 N s 101 3.334596 4 C s
281 3.096057 11 C s 257 -2.915892 10 C px
132 2.849007 5 C py 390 -2.755556 15 H s
194 2.660417 8 C s 160 2.643567 6 C px
Vector 214 Occ=0.000000D+00 E= 1.599261D+00
MO Center= 5.1D-01, -1.6D-01, 5.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.835550 6 C s 194 -10.879146 8 C s
126 -9.765038 5 C s 196 -4.722849 8 C py
39 4.146341 2 N s 254 4.049448 10 C py
157 -4.001917 6 C py 281 -3.638364 11 C s
160 -2.954784 6 C px 101 -2.931079 4 C s
Vector 215 Occ=0.000000D+00 E= 1.622739D+00
MO Center= 1.2D-01, 7.9D-01, 2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.481217 6 C s 281 -6.087896 11 C s
252 5.790613 10 C s 256 -3.914136 10 C s
254 3.597064 10 C py 101 -3.503326 4 C s
310 3.512715 12 N s 194 -3.350825 8 C s
223 -3.268271 9 O s 257 -3.281489 10 C px
Vector 216 Occ=0.000000D+00 E= 1.669673D+00
MO Center= -5.3D-01, 7.2D-01, -6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.405145 2 N s 194 3.427054 8 C s
198 -3.003224 8 C s 159 2.905732 6 C s
41 -2.570222 2 N py 254 -2.499774 10 C py
100 2.443601 4 C pz 103 -2.430112 4 C py
101 -2.318158 4 C s 310 -2.245359 12 N s
Vector 217 Occ=0.000000D+00 E= 1.679361D+00
MO Center= 1.2D+00, -3.9D-01, 7.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.691335 6 C s 200 -3.975599 8 C py
256 -3.767173 10 C s 257 -3.289298 10 C px
253 3.090807 10 C px 281 -2.926219 11 C s
314 -2.928474 12 N s 198 -2.881784 8 C s
39 2.807975 2 N s 170 -2.756042 6 C dxy
Vector 218 Occ=0.000000D+00 E= 1.697309D+00
MO Center= 2.7D-01, -5.4D-01, 2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 12.345179 11 C s 310 -9.822724 12 N s
155 -9.120447 6 C s 126 8.843757 5 C s
39 -8.258348 2 N s 254 -7.311778 10 C py
194 7.176859 8 C s 312 -5.329557 12 N py
99 4.043560 4 C py 100 -4.058099 4 C pz
Vector 219 Occ=0.000000D+00 E= 1.703144D+00
MO Center= 1.3D-01, 2.7D-01, -5.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.230035 2 N pz 159 3.134691 6 C s
99 -2.904015 4 C py 101 -2.896198 4 C s
281 -2.870150 11 C s 39 2.655307 2 N s
103 -2.626694 4 C py 155 2.582272 6 C s
310 -2.394480 12 N s 194 2.326957 8 C s
Vector 220 Occ=0.000000D+00 E= 1.729531D+00
MO Center= -1.6D-01, -8.5D-01, 1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.199136 11 C py 99 5.912266 4 C py
97 -4.992093 4 C s 281 4.011791 11 C s
196 -3.970345 8 C py 198 -3.642496 8 C s
253 -3.247276 10 C px 223 -3.105802 9 O s
310 -3.006124 12 N s 252 2.772673 10 C s
Vector 221 Occ=0.000000D+00 E= 1.754064D+00
MO Center= 3.1D-01, -3.1D-01, 1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.036692 6 C s 101 -3.871677 4 C s
310 3.503236 12 N s 41 -3.457069 2 N py
100 3.243683 4 C pz 194 -3.197425 8 C s
103 -3.002707 4 C py 126 -2.767772 5 C s
252 2.524253 10 C s 68 2.051079 3 O s
Vector 222 Occ=0.000000D+00 E= 1.791207D+00
MO Center= 1.2D-01, -1.4D+00, 5.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.862245 12 N s 368 -3.834329 14 O s
313 -3.658228 12 N pz 311 -3.618430 12 N px
252 3.256800 10 C s 339 3.199783 13 O s
39 2.934900 2 N s 281 -2.852495 11 C s
43 -2.792826 2 N s 314 -2.649837 12 N s
Vector 223 Occ=0.000000D+00 E= 1.806652D+00
MO Center= -5.3D-01, 9.0D-01, -4.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.050534 1 O s 42 4.009716 2 N pz
99 -3.775364 4 C py 43 3.500642 2 N s
281 -3.354779 11 C s 126 -3.313440 5 C s
155 3.052779 6 C s 41 2.829056 2 N py
68 -2.603264 3 O s 40 2.356549 2 N px
Vector 224 Occ=0.000000D+00 E= 1.821737D+00
MO Center= -5.9D-01, 5.6D-01, -7.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.393568 2 N py 68 -4.110948 3 O s
252 3.707282 10 C s 43 -3.121695 2 N s
42 2.923975 2 N pz 10 2.848824 1 O s
101 2.328299 4 C s 14 2.144751 1 O s
159 -2.066935 6 C s 100 -2.046608 4 C pz
Vector 225 Occ=0.000000D+00 E= 1.838591D+00
MO Center= -2.2D-01, 9.7D-01, -2.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.594938 12 N s 256 -5.871575 10 C s
126 -5.173767 5 C s 310 -5.062436 12 N s
97 -3.909766 4 C s 155 3.837842 6 C s
198 3.320994 8 C s 39 3.273210 2 N s
142 -2.892850 5 C dxz 257 -2.821097 10 C px
Vector 226 Occ=0.000000D+00 E= 1.845388D+00
MO Center= -2.7D-01, -2.3D-01, -1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.209606 2 N s 43 -7.159229 2 N s
159 -6.422313 6 C s 310 6.187564 12 N s
314 -6.089187 12 N s 256 5.555116 10 C s
101 4.055812 4 C s 283 3.941062 11 C py
97 -3.646537 4 C s 198 -3.351698 8 C s
Vector 227 Occ=0.000000D+00 E= 1.876319D+00
MO Center= 1.0D-01, 7.2D-02, 4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.266556 2 N s 310 -5.422516 12 N s
155 -3.852125 6 C s 43 -2.961573 2 N s
194 -2.846219 8 C s 339 2.838357 13 O s
172 -2.793918 6 C dyy 314 2.768476 12 N s
159 -2.742442 6 C s 142 2.602301 5 C dxz
Vector 228 Occ=0.000000D+00 E= 1.883530D+00
MO Center= -5.5D-01, 1.6D-01, -2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -6.411872 12 N s 99 6.151904 4 C py
283 6.107633 11 C py 97 -5.576868 4 C s
281 5.134158 11 C s 314 4.997293 12 N s
159 4.626800 6 C s 256 -4.261442 10 C s
155 -3.619154 6 C s 39 -2.761422 2 N s
Vector 229 Occ=0.000000D+00 E= 1.898883D+00
MO Center= 6.8D-02, -4.8D-01, 3.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 5.230131 11 C py 310 4.574144 12 N s
97 -4.465615 4 C s 252 3.798592 10 C s
198 -3.522926 8 C s 99 3.083946 4 C py
130 2.708376 5 C s 115 2.405140 4 C dyz
253 -2.222427 10 C px 372 -2.231742 14 O s
Vector 230 Occ=0.000000D+00 E= 1.910633D+00
MO Center= 1.9D-01, 4.1D-02, -7.7D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.223323 2 N s 310 -5.305427 12 N s
256 -4.829793 10 C s 314 4.684629 12 N s
161 -3.618225 6 C py 257 -3.585659 10 C px
43 -3.199902 2 N s 200 -3.140123 8 C py
223 2.906482 9 O s 101 2.707852 4 C s
Vector 231 Occ=0.000000D+00 E= 1.938816D+00
MO Center= -1.8D-01, 7.5D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.048244 2 N s 97 -5.289730 4 C s
314 -4.912127 12 N s 115 -3.494190 4 C dyz
252 3.508575 10 C s 310 3.501638 12 N s
389 3.224221 15 H s 112 -2.934174 4 C dxy
144 -2.929811 5 C dyz 256 2.922271 10 C s
Vector 232 Occ=0.000000D+00 E= 1.958058D+00
MO Center= -5.9D-02, 9.1D-02, 1.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.769616 4 C s 283 -7.677174 11 C py
99 -5.770577 4 C py 281 -4.189001 11 C s
253 3.928978 10 C px 43 -3.468946 2 N s
155 3.310471 6 C s 143 3.282788 5 C dyy
389 -2.859413 15 H s 126 -2.768422 5 C s
Vector 233 Occ=0.000000D+00 E= 2.076438D+00
MO Center= 4.9D-01, -1.3D+00, 6.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.554463 12 N s 198 -3.661718 8 C s
298 3.421943 11 C dyy 194 -2.849884 8 C s
253 2.694168 10 C px 130 2.480888 5 C s
248 -2.484600 10 C s 266 -2.414003 10 C dxx
211 2.296544 8 C dyy 223 -2.300054 9 O s
Vector 234 Occ=0.000000D+00 E= 2.088995D+00
MO Center= 6.2D-01, 2.2D-02, 2.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.743478 2 N s 122 3.809286 5 C s
298 3.673898 11 C dyy 143 3.483945 5 C dyy
151 -3.274955 6 C s 93 -3.084180 4 C s
169 -3.082610 6 C dxx 389 -2.770526 15 H s
176 2.736176 7 H s 172 -2.434356 6 C dyy
Vector 235 Occ=0.000000D+00 E= 2.099748D+00
MO Center= -6.4D-01, 1.4D+00, -1.0D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.736972 11 C s 252 -6.536078 10 C s
126 6.003810 5 C s 97 -5.210153 4 C s
194 4.497079 8 C s 155 -4.032705 6 C s
310 -3.427178 12 N s 198 3.054889 8 C s
254 -3.036332 10 C py 176 -2.780022 7 H s
Vector 236 Occ=0.000000D+00 E= 2.123212D+00
MO Center= 7.8D-03, -1.5D+00, 3.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.754302 10 C s 281 -4.013282 11 C s
254 3.110465 10 C py 194 -3.042427 8 C s
126 -2.448438 5 C s 155 2.184701 6 C s
97 2.135597 4 C s 39 2.005604 2 N s
314 1.927337 12 N s 198 1.894334 8 C s
Vector 237 Occ=0.000000D+00 E= 2.214429D+00
MO Center= -3.7D-01, -1.8D-01, -1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 8.201342 10 C s 198 -7.411647 8 C s
257 5.254738 10 C px 143 4.693647 5 C dyy
389 -4.637099 15 H s 310 4.580289 12 N s
259 4.185426 10 C pz 130 3.676915 5 C s
287 -3.456603 11 C py 200 3.378749 8 C py
Vector 238 Occ=0.000000D+00 E= 2.243430D+00
MO Center= -8.2D-02, 2.2D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 6.461309 7 H s 143 6.223805 5 C dyy
389 -5.531630 15 H s 171 -5.294801 6 C dxz
151 -4.775395 6 C s 281 4.734184 11 C s
122 4.484867 5 C s 169 -4.313202 6 C dxx
310 -3.994207 12 N s 174 -3.429146 6 C dzz
Vector 239 Occ=0.000000D+00 E= 2.290343D+00
MO Center= -4.1D-01, 1.5D-01, -3.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.704788 7 H s 314 -3.546043 12 N s
389 -3.457101 15 H s 155 3.391499 6 C s
143 3.289442 5 C dyy 171 -3.094367 6 C dxz
126 -2.912473 5 C s 169 -2.525231 6 C dxx
151 -2.317467 6 C s 194 -2.265403 8 C s
Vector 240 Occ=0.000000D+00 E= 2.312875D+00
MO Center= -4.5D-01, -1.2D-01, -2.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.886294 2 N s 143 -2.470961 5 C dyy
122 -2.277910 5 C s 114 2.228637 4 C dyy
298 -2.234844 11 C dyy 93 2.215853 4 C s
248 2.130425 10 C s 151 2.119713 6 C s
296 2.078060 11 C dxy 389 2.077929 15 H s
Vector 241 Occ=0.000000D+00 E= 2.380928D+00
MO Center= 1.5D-01, -8.4D-01, 2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -3.759427 12 N s 298 3.632814 11 C dyy
195 -3.340075 8 C px 283 3.249756 11 C py
159 3.148508 6 C s 97 -3.052372 4 C s
266 -2.971062 10 C dxx 99 2.954132 4 C py
281 2.929555 11 C s 93 -2.367897 4 C s
Vector 242 Occ=0.000000D+00 E= 2.426166D+00
MO Center= 2.5D-01, -1.7D-01, 2.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.892372 6 C s 176 6.040888 7 H s
389 -5.390652 15 H s 170 -5.058299 6 C dxy
298 -5.034619 11 C dyy 126 -4.733691 5 C s
171 -4.692842 6 C dxz 209 -4.641737 8 C dxy
39 4.580349 2 N s 143 4.393315 5 C dyy
Vector 243 Occ=0.000000D+00 E= 2.495789D+00
MO Center= -2.5D-01, -1.4D+00, 2.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.178071 12 N s 314 -5.763336 12 N s
368 -5.176280 14 O s 339 -5.109333 13 O s
223 -3.766457 9 O s 68 -3.375463 3 O s
194 2.575909 8 C s 252 2.438060 10 C s
312 -2.363772 12 N py 39 2.325238 2 N s
Vector 244 Occ=0.000000D+00 E= 2.509751D+00
MO Center= -5.8D-01, 1.6D+00, -1.0D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.489550 2 N s 68 -6.791341 3 O s
10 -4.847001 1 O s 310 -4.161064 12 N s
281 3.948504 11 C s 97 -3.834292 4 C s
70 3.595559 3 O py 101 -3.553664 4 C s
43 -3.336097 2 N s 159 3.292741 6 C s
Vector 245 Occ=0.000000D+00 E= 2.521780D+00
MO Center= 5.5D-02, 8.3D-01, -2.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.562084 7 H s 143 2.999277 5 C dyy
389 -2.958260 15 H s 170 -2.814893 6 C dxy
209 -2.785347 8 C dxy 252 -2.725569 10 C s
171 -2.689831 6 C dxz 113 -2.612196 4 C dxz
39 2.500022 2 N s 126 2.472220 5 C s
Vector 246 Occ=0.000000D+00 E= 2.536312D+00
MO Center= 6.0D-01, -9.8D-01, 4.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -5.458771 14 O s 159 5.147175 6 C s
256 -5.130325 10 C s 223 4.617848 9 O s
155 -4.293224 6 C s 209 3.954321 8 C dxy
257 -3.520788 10 C px 200 -3.245271 8 C py
281 -3.070324 11 C s 170 2.984429 6 C dxy
Vector 247 Occ=0.000000D+00 E= 2.560074D+00
MO Center= 2.7D-01, -1.2D+00, 3.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.203889 13 O s 223 -6.431174 9 O s
10 4.997575 1 O s 313 -4.778286 12 N pz
281 -4.702830 11 C s 195 4.331482 8 C px
155 4.285333 6 C s 368 -3.909289 14 O s
97 3.882909 4 C s 252 3.834169 10 C s
Vector 248 Occ=0.000000D+00 E= 2.571561D+00
MO Center= -7.5D-01, 1.0D+00, -1.2D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.339938 1 O s 159 6.632157 6 C s
68 -6.158534 3 O s 41 5.866115 2 N py
101 -4.604417 4 C s 42 4.286284 2 N pz
339 -3.640733 13 O s 13 3.549246 1 O pz
99 -3.515525 4 C py 72 -3.333342 3 O s
Vector 249 Occ=0.000000D+00 E= 2.598167D+00
MO Center= 6.6D-01, -1.3D+00, 4.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.451679 9 O s 159 -6.475949 6 C s
368 -3.884968 14 O s 256 3.701855 10 C s
194 -3.535570 8 C s 101 3.374473 4 C s
190 -3.351114 8 C s 252 -3.056207 10 C s
200 3.027879 8 C py 310 2.937174 12 N s
Vector 250 Occ=0.000000D+00 E= 2.681735D+00
MO Center= -1.9D-01, -1.7D+00, 4.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.381652 12 N s 97 3.369089 4 C s
281 -3.168474 11 C s 343 -2.918562 13 O s
372 -2.788281 14 O s 43 -2.691537 2 N s
326 2.442019 12 N dxz 256 -2.323695 10 C s
368 2.262308 14 O s 14 2.049592 1 O s
Vector 251 Occ=0.000000D+00 E= 2.689641D+00
MO Center= -7.5D-01, 1.9D+00, -1.2D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.799126 2 N s 314 3.629141 12 N s
57 3.376764 2 N dyz 14 -3.104238 1 O s
72 -2.605941 3 O s 68 2.025724 3 O s
256 -1.973845 10 C s 343 -1.952035 13 O s
54 1.868689 2 N dxy 259 -1.870412 10 C pz
Vector 252 Occ=0.000000D+00 E= 2.747771D+00
MO Center= 5.8D-01, 3.2D-01, 7.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.957986 8 C s 130 -3.880884 5 C s
252 3.200678 10 C s 283 3.114972 11 C py
97 -2.688841 4 C s 39 2.301164 2 N s
310 -2.277540 12 N s 99 1.925514 4 C py
372 1.870788 14 O s 101 1.800152 4 C s
Vector 253 Occ=0.000000D+00 E= 2.825583D+00
MO Center= 6.9D-01, 6.3D-01, 6.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.040328 2 N s 97 -2.523056 4 C s
223 2.248157 9 O s 159 -1.960185 6 C s
310 -1.848614 12 N s 314 -1.763083 12 N s
389 -1.761693 15 H s 283 1.702659 11 C py
196 1.515544 8 C py 101 1.501225 4 C s
Vector 254 Occ=0.000000D+00 E= 2.862941D+00
MO Center= 7.9D-01, 1.3D+00, 9.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.323233 7 H s 223 -3.919990 9 O s
155 3.699925 6 C s 97 -3.472111 4 C s
389 2.988166 15 H s 195 2.922733 8 C px
283 2.831168 11 C py 99 2.322102 4 C py
156 -2.275706 6 C px 159 2.270222 6 C s
Vector 255 Occ=0.000000D+00 E= 2.912958D+00
MO Center= 6.6D-01, 4.7D-01, 6.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.398878 5 C s 155 -5.937728 6 C s
128 -3.728261 5 C py 156 2.652537 6 C px
389 2.384684 15 H s 97 -2.197119 4 C s
252 -2.098589 10 C s 198 -2.007253 8 C s
158 1.960775 6 C pz 130 1.899381 5 C s
Vector 256 Occ=0.000000D+00 E= 2.932891D+00
MO Center= -8.8D-02, 1.0D-01, -1.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -4.810447 11 C s 155 4.397123 6 C s
126 -2.756000 5 C s 99 -2.297067 4 C py
389 -2.196701 15 H s 176 2.179058 7 H s
143 2.154211 5 C dyy 161 2.060328 6 C py
151 -1.955535 6 C s 223 -1.895640 9 O s
Vector 257 Occ=0.000000D+00 E= 2.948280D+00
MO Center= 5.0D-01, 3.0D-01, 4.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.655778 6 C s 314 3.012324 12 N s
126 -2.937489 5 C s 176 1.836115 7 H s
223 -1.840263 9 O s 156 -1.816488 6 C px
158 -1.692722 6 C pz 159 -1.677745 6 C s
101 1.494734 4 C s 151 -1.463850 6 C s
Vector 258 Occ=0.000000D+00 E= 2.975797D+00
MO Center= 5.9D-01, 3.5D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.065172 6 C s 256 4.670771 10 C s
159 -4.491134 6 C s 126 -3.709621 5 C s
200 2.648564 8 C py 252 2.478251 10 C s
194 -2.414164 8 C s 287 -2.415672 11 C py
389 -2.418150 15 H s 161 2.345908 6 C py
Vector 259 Occ=0.000000D+00 E= 3.048984D+00
MO Center= -3.8D-02, 1.5D-01, 1.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.513988 5 C s 314 1.887316 12 N s
155 -1.761042 6 C s 252 -1.689519 10 C s
343 -1.595259 13 O s 122 -1.448282 5 C s
41 1.347229 2 N py 159 -1.333815 6 C s
68 -1.288872 3 O s 339 1.232172 13 O s
Vector 260 Occ=0.000000D+00 E= 3.080573D+00
MO Center= 4.6D-01, 4.9D-01, 4.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.055669 5 C s 155 -4.540912 6 C s
198 3.471597 8 C s 314 3.173724 12 N s
43 2.962381 2 N s 128 -2.575830 5 C py
97 -2.260948 4 C s 10 2.214192 1 O s
310 -2.046565 12 N s 122 -2.026251 5 C s
Vector 261 Occ=0.000000D+00 E= 3.099130D+00
MO Center= 3.7D-01, 5.3D-01, 3.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.413883 10 C s 159 3.400699 6 C s
155 2.560743 6 C s 281 -2.132549 11 C s
39 2.110949 2 N s 101 -1.966433 4 C s
14 -1.760955 1 O s 10 1.726206 1 O s
368 1.592989 14 O s 99 -1.554034 4 C py
Vector 262 Occ=0.000000D+00 E= 3.132979D+00
MO Center= -1.3D-01, 2.2D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.454722 6 C s 101 3.265471 4 C s
14 2.947381 1 O s 43 -2.944442 2 N s
97 -2.731882 4 C s 372 2.257304 14 O s
155 1.898096 6 C s 267 1.890691 10 C dxy
10 -1.877402 1 O s 343 -1.748053 13 O s
Vector 263 Occ=0.000000D+00 E= 3.149772D+00
MO Center= 5.8D-01, -1.6D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.185995 9 O s 198 6.309580 8 C s
155 -6.130090 6 C s 126 4.712474 5 C s
372 4.042679 14 O s 130 -3.817931 5 C s
101 2.861796 4 C s 194 2.839298 8 C s
159 -2.799661 6 C s 195 -2.812658 8 C px
Vector 264 Occ=0.000000D+00 E= 3.162838D+00
MO Center= 5.0D-01, -9.3D-01, 6.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.850890 12 N s 343 -6.195324 13 O s
339 5.836851 13 O s 223 4.687001 9 O s
198 4.010307 8 C s 126 3.432353 5 C s
256 -2.828276 10 C s 281 2.738876 11 C s
155 -2.511910 6 C s 130 -2.257761 5 C s
Vector 265 Occ=0.000000D+00 E= 3.180013D+00
MO Center= -5.7D-02, 4.6D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.765230 6 C s 314 -3.444172 12 N s
126 -2.962270 5 C s 194 -2.640012 8 C s
283 -2.615179 11 C py 368 -2.273432 14 O s
372 2.130510 14 O s 72 2.081305 3 O s
128 1.804654 5 C py 99 -1.761932 4 C py
Vector 266 Occ=0.000000D+00 E= 3.209524D+00
MO Center= -2.1D-01, 1.6D-01, -3.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.203815 2 N s 72 -7.648534 3 O s
101 -6.860679 4 C s 103 -5.413977 4 C py
314 -5.308955 12 N s 68 5.187312 3 O s
368 -5.131482 14 O s 372 4.890374 14 O s
10 4.793501 1 O s 223 4.548271 9 O s
Vector 267 Occ=0.000000D+00 E= 3.232709D+00
MO Center= -4.4D-01, 9.2D-01, -8.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.081475 1 O s 10 -8.706487 1 O s
43 -6.922801 2 N s 72 -5.383177 3 O s
45 5.253738 2 N py 198 -4.875063 8 C s
46 3.944908 2 N pz 314 -3.329002 12 N s
343 3.302603 13 O s 126 2.806800 5 C s
Vector 268 Occ=0.000000D+00 E= 3.237962D+00
MO Center= 1.9D-01, 1.3D+00, -6.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.468380 3 O s 101 6.575519 4 C s
159 -6.589681 6 C s 68 -6.200453 3 O s
103 5.083212 4 C py 45 -4.953406 2 N py
43 -4.139811 2 N s 194 3.990204 8 C s
155 -3.830251 6 C s 39 -3.442142 2 N s
Vector 269 Occ=0.000000D+00 E= 3.253002D+00
MO Center= -1.7D-01, -8.3D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.312488 14 O s 343 -8.975234 13 O s
368 -7.420413 14 O s 339 5.978551 13 O s
317 5.913329 12 N pz 315 5.086259 12 N px
14 4.991799 1 O s 10 -4.556995 1 O s
159 3.577498 6 C s 198 3.461242 8 C s
Vector 270 Occ=0.000000D+00 E= 3.260802D+00
MO Center= 2.3D-01, -9.5D-02, 1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.431619 14 O s 72 6.443439 3 O s
223 -6.133226 9 O s 343 -6.088947 13 O s
14 -5.808767 1 O s 368 -5.407174 14 O s
68 -5.371726 3 O s 10 5.122501 1 O s
339 4.803455 13 O s 155 3.966772 6 C s
Vector 271 Occ=0.000000D+00 E= 3.262621D+00
MO Center= -8.5D-02, -2.6D-01, 2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.373715 12 N s 43 9.096806 2 N s
72 -8.356800 3 O s 343 -7.656238 13 O s
159 7.353999 6 C s 101 -6.561033 4 C s
339 6.081908 13 O s 68 5.666484 3 O s
368 4.115453 14 O s 256 -3.619424 10 C s
Vector 272 Occ=0.000000D+00 E= 3.292321D+00
MO Center= 6.4D-01, 6.1D-01, 5.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.110991 9 O s 252 -5.734806 10 C s
198 4.883180 8 C s 72 3.727567 3 O s
97 3.186938 4 C s 68 -2.830536 3 O s
101 2.726436 4 C s 43 -2.696132 2 N s
195 -2.661431 8 C px 130 -2.438666 5 C s
Vector 273 Occ=0.000000D+00 E= 3.302693D+00
MO Center= -6.7D-03, -2.8D-03, 1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.291964 13 O s 72 -6.031795 3 O s
314 -5.313170 12 N s 198 -4.995027 8 C s
68 4.335986 3 O s 256 4.202469 10 C s
259 4.077865 10 C pz 372 -4.023567 14 O s
317 -3.903979 12 N pz 315 -3.869021 12 N px
Vector 274 Occ=0.000000D+00 E= 3.336391D+00
MO Center= 3.0D-01, 4.3D-01, 3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.847729 9 O s 252 -4.100324 10 C s
159 -3.397250 6 C s 126 3.345524 5 C s
195 -2.952342 8 C px 10 -2.699574 1 O s
43 -2.365992 2 N s 372 -2.060990 14 O s
368 2.040107 14 O s 155 -1.878929 6 C s
Vector 275 Occ=0.000000D+00 E= 3.345337D+00
MO Center= 3.9D-01, 6.7D-01, 4.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.464159 10 C s 194 -3.866686 8 C s
198 2.324116 8 C s 126 -2.257387 5 C s
372 2.247564 14 O s 314 -2.172165 12 N s
130 -2.141177 5 C s 368 -1.914062 14 O s
248 -1.772258 10 C s 281 1.750305 11 C s
Vector 276 Occ=0.000000D+00 E= 3.364211D+00
MO Center= 3.4D-01, 2.6D-01, 3.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.315029 4 C s 43 -2.885380 2 N s
159 2.573117 6 C s 14 2.399598 1 O s
126 -2.313637 5 C s 314 2.201831 12 N s
176 1.869312 7 H s 93 -1.837626 4 C s
45 1.615483 2 N py 194 -1.585809 8 C s
Vector 277 Occ=0.000000D+00 E= 3.382490D+00
MO Center= 4.6D-01, 8.8D-01, 4.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.019092 6 C s 194 -6.201028 8 C s
97 4.206705 4 C s 281 -4.147248 11 C s
128 4.109783 5 C py 126 -3.553721 5 C s
198 3.362961 8 C s 256 -3.073705 10 C s
99 -2.837566 4 C py 157 -2.819459 6 C py
Vector 278 Occ=0.000000D+00 E= 3.407825D+00
MO Center= 5.4D-01, 6.1D-01, 6.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.964009 5 C s 159 -6.132696 6 C s
256 4.890615 10 C s 343 4.435161 13 O s
339 -3.382079 13 O s 259 3.038452 10 C pz
314 -2.925239 12 N s 257 2.871078 10 C px
97 -2.835494 4 C s 194 2.762798 8 C s
Vector 279 Occ=0.000000D+00 E= 3.452858D+00
MO Center= 9.7D-01, 3.7D-01, 8.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.898871 6 C s 126 5.621481 5 C s
194 4.555031 8 C s 97 -3.544205 4 C s
252 -3.313339 10 C s 281 2.374324 11 C s
156 2.335978 6 C px 128 -2.290344 5 C py
158 2.131066 6 C pz 310 2.103435 12 N s
Vector 280 Occ=0.000000D+00 E= 3.468154D+00
MO Center= 8.2D-01, -5.6D-02, 6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.016825 6 C s 339 -2.743143 13 O s
97 2.679492 4 C s 101 -2.331094 4 C s
157 -1.888305 6 C py 343 1.853666 13 O s
212 -1.712313 8 C dyz 252 -1.628930 10 C s
131 -1.606429 5 C px 368 1.601852 14 O s
Vector 281 Occ=0.000000D+00 E= 3.487882D+00
MO Center= 2.8D-01, 1.4D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.941664 6 C s 97 2.832083 4 C s
252 -2.261446 10 C s 68 1.971097 3 O s
39 -1.961105 2 N s 126 -1.898083 5 C s
194 -1.690876 8 C s 122 1.679651 5 C s
281 1.592669 11 C s 266 -1.442808 10 C dxx
Vector 282 Occ=0.000000D+00 E= 3.517396D+00
MO Center= 5.1D-01, 7.5D-02, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.929494 11 C s 159 3.369422 6 C s
310 -3.283651 12 N s 101 -3.264227 4 C s
194 -3.086097 8 C s 254 -2.772890 10 C py
339 2.585350 13 O s 209 -2.477708 8 C dxy
223 -2.106350 9 O s 190 1.937370 8 C s
Vector 283 Occ=0.000000D+00 E= 3.524840D+00
MO Center= 6.1D-01, 5.3D-01, 5.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -5.072225 10 C s 159 4.787082 6 C s
101 -3.839875 4 C s 39 -2.900586 2 N s
97 2.906123 4 C s 195 -2.091935 8 C px
170 -1.846010 6 C dxy 314 1.780808 12 N s
194 -1.692633 8 C s 283 -1.686067 11 C py
Vector 284 Occ=0.000000D+00 E= 3.545734D+00
MO Center= 6.9D-02, 9.9D-01, 2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.029580 5 C s 252 -3.607520 10 C s
100 -3.429029 4 C pz 281 3.361222 11 C s
98 -2.983589 4 C px 97 -2.640670 4 C s
389 -2.100804 15 H s 129 -1.982366 5 C pz
282 1.934723 11 C px 283 -1.826784 11 C py
Vector 285 Occ=0.000000D+00 E= 3.559138D+00
MO Center= 7.3D-01, 1.3D-01, 5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.180336 11 C s 97 -4.231384 4 C s
194 3.524968 8 C s 252 -3.360084 10 C s
195 -3.239863 8 C px 253 -3.065842 10 C px
256 -2.807153 10 C s 198 2.409575 8 C s
283 2.391208 11 C py 254 -2.369369 10 C py
Vector 286 Occ=0.000000D+00 E= 3.576070D+00
MO Center= 3.4D-01, 3.0D-01, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.556727 4 C s 126 -5.977876 5 C s
281 -4.473179 11 C s 155 4.319890 6 C s
128 3.518419 5 C py 194 -3.385144 8 C s
159 2.969212 6 C s 156 -2.554760 6 C px
257 -2.396353 10 C px 256 -2.381838 10 C s
Vector 287 Occ=0.000000D+00 E= 3.602637D+00
MO Center= 2.0D-01, 1.1D-01, 1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.092935 11 C s 97 -5.180177 4 C s
194 4.726637 8 C s 252 -3.174893 10 C s
99 3.089277 4 C py 283 2.849679 11 C py
155 -2.610489 6 C s 198 -2.324095 8 C s
159 -2.133742 6 C s 257 1.980888 10 C px
Vector 288 Occ=0.000000D+00 E= 3.633826D+00
MO Center= -4.1D-02, 5.4D-01, -2.4D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.079498 8 C s 252 -3.763766 10 C s
155 -2.899187 6 C s 314 2.729337 12 N s
253 -2.161355 10 C px 343 -1.591846 13 O s
159 1.502969 6 C s 256 -1.503824 10 C s
99 1.437868 4 C py 195 -1.442230 8 C px
Vector 289 Occ=0.000000D+00 E= 3.642581D+00
MO Center= 5.0D-01, 7.9D-01, 6.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.969281 6 C s 161 -2.715769 6 C py
198 -2.426281 8 C s 159 2.315813 6 C s
281 2.309313 11 C s 130 2.089744 5 C s
128 2.057657 5 C py 126 -2.025767 5 C s
158 -1.823477 6 C pz 200 -1.805546 8 C py
Vector 290 Occ=0.000000D+00 E= 3.663500D+00
MO Center= 2.0D-01, 2.1D-02, 2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.779341 4 C s 281 -4.692328 11 C s
198 -3.207311 8 C s 99 -2.887905 4 C py
130 2.280219 5 C s 159 -2.221920 6 C s
196 2.229831 8 C py 157 2.016442 6 C py
194 2.007399 8 C s 283 -1.874485 11 C py
Vector 291 Occ=0.000000D+00 E= 3.678280D+00
MO Center= 1.1D-01, 2.6D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.382558 10 C s 194 -5.878513 8 C s
281 -5.732979 11 C s 97 4.602054 4 C s
126 -3.358482 5 C s 155 3.212307 6 C s
254 2.406986 10 C py 172 -2.326948 6 C dyy
122 2.229101 5 C s 389 -2.144405 15 H s
Vector 292 Occ=0.000000D+00 E= 3.695165D+00
MO Center= 2.6D-01, 4.6D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.981944 11 C s 254 -2.721593 10 C py
176 -2.686516 7 H s 253 2.225141 10 C px
314 -2.224991 12 N s 151 2.212081 6 C s
310 -2.193308 12 N s 122 -2.139334 5 C s
389 2.040358 15 H s 169 1.931737 6 C dxx
Vector 293 Occ=0.000000D+00 E= 3.730700D+00
MO Center= 4.2D-01, 3.1D-01, 3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.947883 4 C s 281 -4.639362 11 C s
252 4.178320 10 C s 283 -3.488810 11 C py
159 -3.470923 6 C s 126 -3.333431 5 C s
256 2.874899 10 C s 155 2.822262 6 C s
267 2.657481 10 C dxy 99 -2.580774 4 C py
Vector 294 Occ=0.000000D+00 E= 3.793791D+00
MO Center= -1.1D-01, 4.6D-01, 1.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.964652 15 H s 256 3.894370 10 C s
159 -3.474533 6 C s 143 -3.345229 5 C dyy
161 3.152899 6 C py 257 3.163042 10 C px
200 3.141987 8 C py 283 -2.580261 11 C py
115 -2.492640 4 C dyz 194 -2.292115 8 C s
Vector 295 Occ=0.000000D+00 E= 3.808127D+00
MO Center= 4.5D-01, 4.0D-02, 3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.637135 4 C s 194 -4.360659 8 C s
283 -3.997259 11 C py 99 -3.344058 4 C py
155 3.201929 6 C s 267 2.819603 10 C dxy
156 -2.454199 6 C px 253 2.398926 10 C px
211 2.281702 8 C dyy 281 -2.269668 11 C s
Vector 296 Occ=0.000000D+00 E= 3.819842D+00
MO Center= -8.2D-02, 5.3D-01, 9.1D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.480391 11 C s 155 3.099096 6 C s
176 3.034122 7 H s 151 -2.890655 6 C s
198 2.888865 8 C s 252 -2.738836 10 C s
126 -2.602964 5 C s 99 2.243026 4 C py
130 -2.214305 5 C s 97 -2.160735 4 C s
Vector 297 Occ=0.000000D+00 E= 3.860268D+00
MO Center= 2.3D-01, 6.8D-01, 2.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.293434 6 C s 114 -2.613669 4 C dyy
283 2.607601 11 C py 159 -2.519953 6 C s
101 2.388787 4 C s 209 2.115196 8 C dxy
298 2.082683 11 C dyy 95 2.067446 4 C py
277 2.063179 11 C s 72 1.946355 3 O s
Vector 298 Occ=0.000000D+00 E= 3.913778D+00
MO Center= -7.2D-02, 5.8D-01, -5.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.306641 10 C s 281 -8.017926 11 C s
97 6.687546 4 C s 194 -6.408310 8 C s
155 5.726732 6 C s 126 -5.679085 5 C s
159 4.059011 6 C s 254 3.367958 10 C py
101 -3.119940 4 C s 389 2.763061 15 H s
Vector 299 Occ=0.000000D+00 E= 3.923595D+00
MO Center= 2.8D-01, -4.3D-01, 5.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.756339 10 C s 281 -4.737088 11 C s
126 -4.360039 5 C s 194 -3.893728 8 C s
97 3.795610 4 C s 254 2.601561 10 C py
314 2.263712 12 N s 198 2.039641 8 C s
130 -1.924658 5 C s 389 -1.894549 15 H s
Vector 300 Occ=0.000000D+00 E= 3.952899D+00
MO Center= 1.0D+00, 1.6D+00, 1.2D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.246053 8 C s 130 -2.657557 5 C s
101 2.213471 4 C s 126 2.111871 5 C s
159 -1.766972 6 C s 100 -1.604115 4 C pz
43 -1.524880 2 N s 257 -1.164390 10 C px
283 -1.152705 11 C py 98 -1.121390 4 C px
Vector 301 Occ=0.000000D+00 E= 3.965958D+00
MO Center= 7.4D-01, 5.0D-01, 7.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 -4.752282 6 C dxy 176 4.740876 7 H s
155 4.664895 6 C s 281 -3.986123 11 C s
171 -3.639781 6 C dxz 254 2.609681 10 C py
126 -2.496122 5 C s 161 -2.388783 6 C py
209 -2.396340 8 C dxy 173 -2.252764 6 C dyz
Vector 302 Occ=0.000000D+00 E= 3.982622D+00
MO Center= 2.3D-01, 7.2D-01, 3.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.878723 5 C s 97 -6.907022 4 C s
155 -6.026746 6 C s 281 5.766122 11 C s
122 -5.137625 5 C s 143 -4.717872 5 C dyy
389 4.605949 15 H s 151 3.558786 6 C s
176 -3.545686 7 H s 252 -3.206155 10 C s
Vector 303 Occ=0.000000D+00 E= 4.005572D+00
MO Center= 9.0D-01, 1.8D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.551322 6 C s 155 3.387960 6 C s
126 -2.836265 5 C s 194 -2.682769 8 C s
281 -2.152578 11 C s 101 -2.063351 4 C s
252 1.925594 10 C s 97 1.734734 4 C s
170 1.729937 6 C dxy 209 1.679548 8 C dxy
Vector 304 Occ=0.000000D+00 E= 4.077338D+00
MO Center= 4.7D-01, 1.7D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.114081 4 C s 298 -4.007279 11 C dyy
97 -3.793297 4 C s 277 -3.469780 11 C s
151 3.103283 6 C s 281 3.077643 11 C s
114 2.814441 4 C dyy 172 2.629565 6 C dyy
198 2.584296 8 C s 176 -2.543465 7 H s
Vector 305 Occ=0.000000D+00 E= 4.128344D+00
MO Center= 8.6D-01, 4.4D-01, 7.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.939821 15 H s 252 -2.626993 10 C s
143 -2.569197 5 C dyy 209 2.446787 8 C dxy
171 2.351650 6 C dxz 159 2.262306 6 C s
170 2.218585 6 C dxy 176 -2.186785 7 H s
97 1.919396 4 C s 223 -1.866467 9 O s
Vector 306 Occ=0.000000D+00 E= 4.153772D+00
MO Center= 6.6D-01, 1.1D+00, 7.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.541656 4 C s 126 -3.480846 5 C s
256 3.217398 10 C s 252 -2.798402 10 C s
194 2.425152 8 C s 200 2.304807 8 C py
257 2.301375 10 C px 161 2.236546 6 C py
281 -1.981056 11 C s 93 -1.879213 4 C s
Vector 307 Occ=0.000000D+00 E= 4.216810D+00
MO Center= 9.8D-01, 1.6D+00, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.724234 6 C s 159 -5.830248 6 C s
127 -4.572603 5 C px 126 -4.514618 5 C s
157 4.519237 6 C py 198 -4.024181 8 C s
156 -3.685153 6 C px 101 3.599490 4 C s
99 -3.581032 4 C py 129 -3.284847 5 C pz
Vector 308 Occ=0.000000D+00 E= 4.252953D+00
MO Center= 1.0D+00, 5.8D-01, 9.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.282786 7 H s 159 3.863719 6 C s
171 -3.338549 6 C dxz 252 2.881985 10 C s
101 -2.852009 4 C s 155 -2.704753 6 C s
389 -2.692053 15 H s 194 2.445888 8 C s
281 -2.398123 11 C s 143 2.327756 5 C dyy
Vector 309 Occ=0.000000D+00 E= 4.308215D+00
MO Center= 1.3D-01, 5.6D-01, 2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 4.056676 11 C dyy 115 -3.390712 4 C dyz
209 3.005548 8 C dxy 281 2.876271 11 C s
170 2.852264 6 C dxy 151 -2.681446 6 C s
172 -2.626845 6 C dyy 198 2.600559 8 C s
277 2.608397 11 C s 266 -2.572414 10 C dxx
Vector 310 Occ=0.000000D+00 E= 4.400478D+00
MO Center= -5.5D-01, -9.9D-01, -7.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.210416 11 C py 99 2.782137 4 C py
198 -2.546192 8 C s 97 -2.088709 4 C s
253 -1.805098 10 C px 281 1.653184 11 C s
101 -1.567379 4 C s 130 1.566499 5 C s
343 1.550422 13 O s 317 -1.485119 12 N pz
Vector 311 Occ=0.000000D+00 E= 4.436918D+00
MO Center= -7.8D-01, 7.1D-01, -8.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.725763 6 C s 101 -6.649116 4 C s
103 -3.398807 4 C py 131 -3.147928 5 C px
72 -2.702350 3 O s 104 -2.622033 4 C pz
45 2.489762 2 N py 133 -2.188043 5 C pz
130 -2.043145 5 C s 160 -1.981793 6 C px
Vector 312 Occ=0.000000D+00 E= 4.523501D+00
MO Center= -2.8D-02, 4.9D-01, 9.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.651828 11 C s 126 3.413834 5 C s
97 2.456999 4 C s 277 1.581786 11 C s
93 -1.259842 4 C s 223 1.216278 9 O s
132 1.158935 5 C py 249 1.149288 10 C px
176 -1.099935 7 H s 122 -1.026603 5 C s
Vector 313 Occ=0.000000D+00 E= 4.609313D+00
MO Center= -2.0D-01, -9.4D-01, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.887640 4 C s 198 2.712987 8 C s
389 -2.602978 15 H s 143 2.220639 5 C dyy
159 -2.004080 6 C s 97 1.955688 4 C s
176 1.953576 7 H s 103 1.800331 4 C py
252 -1.765916 10 C s 133 1.611699 5 C pz
Vector 314 Occ=0.000000D+00 E= 4.691388D+00
MO Center= -6.4D-01, 1.5D+00, -8.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.279588 2 N s 126 -2.000435 5 C s
252 1.856237 10 C s 101 1.846886 4 C s
122 1.656487 5 C s 114 -1.625223 4 C dyy
248 -1.609816 10 C s 93 -1.542539 4 C s
159 -1.435038 6 C s 43 -1.371326 2 N s
Vector 315 Occ=0.000000D+00 E= 4.749295D+00
MO Center= 1.2D-01, -2.7D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.605221 15 H s 176 -3.144060 7 H s
143 -2.917947 5 C dyy 97 -2.547910 4 C s
171 2.311818 6 C dxz 310 -2.073310 12 N s
93 2.003697 4 C s 159 -1.711462 6 C s
144 -1.687608 5 C dyz 101 1.644544 4 C s
Vector 316 Occ=0.000000D+00 E= 4.804777D+00
MO Center= -4.7D-01, 1.3D+00, -5.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.189374 6 C s 126 2.129714 5 C s
256 -1.575147 10 C s 298 -1.210679 11 C dyy
257 -1.095996 10 C px 283 -1.093356 11 C py
48 1.032080 2 N dxy 99 -1.007540 4 C py
54 -0.986480 2 N dxy 132 0.976067 5 C py
Vector 317 Occ=0.000000D+00 E= 4.828669D+00
MO Center= 8.4D-01, 5.3D-01, 9.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.241446 6 C s 194 1.634380 8 C s
389 1.430303 15 H s 177 -1.325053 7 H s
160 1.269272 6 C px 130 1.235721 5 C s
176 -1.200580 7 H s 126 1.184059 5 C s
200 -1.154415 8 C py 201 -1.154264 8 C pz
Vector 318 Occ=0.000000D+00 E= 4.853379D+00
MO Center= -2.4D-01, -6.3D-01, 4.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.688423 10 C s 256 2.369500 10 C s
281 -2.203916 11 C s 200 1.700182 8 C py
257 1.618922 10 C px 159 -1.563560 6 C s
310 -1.419744 12 N s 283 1.361697 11 C py
161 1.219462 6 C py 259 1.113051 10 C pz
Vector 319 Occ=0.000000D+00 E= 4.863766D+00
MO Center= -7.6D-01, 1.2D+00, -9.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.804105 10 C s 281 -2.352217 11 C s
126 -2.051194 5 C s 155 1.550363 6 C s
310 -1.469120 12 N s 97 1.237576 4 C s
39 1.196625 2 N s 389 -1.134707 15 H s
128 1.057956 5 C py 122 1.031836 5 C s
Vector 320 Occ=0.000000D+00 E= 4.898351D+00
MO Center= -4.2D-01, -1.6D+00, 1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.051599 11 C s 97 -3.247400 4 C s
252 -2.985227 10 C s 155 -2.521721 6 C s
126 1.713145 5 C s 254 -1.548021 10 C py
223 1.413157 9 O s 198 1.274508 8 C s
196 1.218267 8 C py 253 1.211212 10 C px
Vector 321 Occ=0.000000D+00 E= 4.994853D+00
MO Center= -4.6D-01, 5.6D-01, -4.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.295178 3 O s 310 2.256536 12 N s
45 -1.705080 2 N py 14 -1.616066 1 O s
281 -1.375749 11 C s 95 1.355677 4 C py
298 1.358809 11 C dyy 277 1.124835 11 C s
97 1.107400 4 C s 268 -1.098626 10 C dxz
Vector 322 Occ=0.000000D+00 E= 5.000959D+00
MO Center= -2.0D-01, -1.7D+00, 4.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.007608 13 O s 372 -2.155056 14 O s
317 -1.970135 12 N pz 315 -1.887639 12 N px
314 -1.450536 12 N s 256 1.436034 10 C s
310 -1.442171 12 N s 259 1.355609 10 C pz
97 1.240509 4 C s 328 -1.195465 12 N dyz
Vector 323 Occ=0.000000D+00 E= 5.022175D+00
MO Center= -5.5D-01, 1.4D+00, -9.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.359143 8 C s 14 -1.534144 1 O s
343 -1.528206 13 O s 130 -1.511961 5 C s
97 -1.370091 4 C s 317 1.140402 12 N pz
159 1.111129 6 C s 372 1.072815 14 O s
161 0.998066 6 C py 131 -0.970963 5 C px
Vector 324 Occ=0.000000D+00 E= 5.043038D+00
MO Center= -1.0D+00, 2.1D+00, -1.7D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 1.678051 10 C s 257 -1.338558 10 C px
161 -1.219510 6 C py 256 -1.150448 10 C s
101 1.092758 4 C s 155 1.058011 6 C s
131 1.050508 5 C px 104 1.008998 4 C pz
126 -0.981358 5 C s 7 -0.970824 1 O px
Vector 325 Occ=0.000000D+00 E= 5.044987D+00
MO Center= -4.5D-01, -8.3D-01, -1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -4.941020 10 C s 198 4.879044 8 C s
257 -3.841470 10 C px 259 -3.482174 10 C pz
159 2.792394 6 C s 372 2.804911 14 O s
315 2.736061 12 N px 72 2.700901 3 O s
45 -2.558171 2 N py 14 -2.451643 1 O s
Vector 326 Occ=0.000000D+00 E= 5.056403D+00
MO Center= -5.8D-01, -4.5D-01, -3.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.586965 6 C s 198 -2.074669 8 C s
200 -2.059090 8 C py 281 -1.757578 11 C s
314 1.717531 12 N s 130 1.389269 5 C s
14 1.344830 1 O s 256 -1.265747 10 C s
258 1.230755 10 C py 43 -1.172070 2 N s
Vector 327 Occ=0.000000D+00 E= 5.058058D+00
MO Center= -7.1D-01, -2.0D+00, -3.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.484662 6 C s 256 -2.274482 10 C s
257 -2.052689 10 C px 97 1.611807 4 C s
14 1.427797 1 O s 283 -1.401127 11 C py
287 1.387681 11 C py 281 -1.329419 11 C s
200 -1.290460 8 C py 45 1.276530 2 N py
Vector 328 Occ=0.000000D+00 E= 5.074027D+00
MO Center= -1.6D-01, -6.9D-01, 1.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.263839 8 C s 314 -2.259731 12 N s
130 -2.190027 5 C s 43 -1.987101 2 N s
281 -1.884762 11 C s 159 -1.751693 6 C s
101 1.682134 4 C s 97 1.629269 4 C s
194 -1.387472 8 C s 343 1.307277 13 O s
Vector 329 Occ=0.000000D+00 E= 5.088702D+00
MO Center= -4.5D-01, 1.1D+00, -7.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.338181 8 C s 130 -3.279956 5 C s
101 3.219068 4 C s 256 -3.160435 10 C s
257 -2.308897 10 C px 259 -2.104557 10 C pz
43 2.065256 2 N s 57 1.949930 2 N dyz
115 -1.827924 4 C dyz 102 1.704347 4 C px
Vector 330 Occ=0.000000D+00 E= 5.116171D+00
MO Center= 1.3D+00, -8.6D-01, 7.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.647445 6 C s 201 -1.923135 8 C pz
257 -1.735640 10 C px 256 -1.523155 10 C s
200 -1.507176 8 C py 314 -1.425190 12 N s
161 -1.412167 6 C py 198 -1.182181 8 C s
252 -1.180317 10 C s 222 1.169319 9 O pz
Vector 331 Occ=0.000000D+00 E= 5.150805D+00
MO Center= 8.4D-01, 1.3D+00, 9.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.531170 5 C dyy 151 -2.127318 6 C s
169 -1.961280 6 C dxx 171 -1.908589 6 C dxz
122 1.800401 5 C s 314 -1.739199 12 N s
256 1.666855 10 C s 152 1.600732 6 C px
259 1.546266 10 C pz 123 1.454968 5 C px
Vector 332 Occ=0.000000D+00 E= 5.197444D+00
MO Center= -2.7D-01, -1.4D+00, 1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.221619 12 N s 314 -5.788501 12 N s
281 -3.847459 11 C s 155 3.451097 6 C s
126 -3.212161 5 C s 39 3.011639 2 N s
194 -2.755071 8 C s 43 -2.740857 2 N s
343 2.442626 13 O s 248 -2.285379 10 C s
Vector 333 Occ=0.000000D+00 E= 5.237802D+00
MO Center= -4.9D-01, 1.3D+00, -7.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.420862 2 N s 281 -3.442135 11 C s
43 -3.381689 2 N s 93 -3.286921 4 C s
126 -3.219316 5 C s 114 -2.710844 4 C dyy
252 2.510085 10 C s 100 2.308219 4 C pz
159 2.319675 6 C s 279 2.169479 11 C py
Vector 334 Occ=0.000000D+00 E= 5.356666D+00
MO Center= 5.1D-01, -1.6D+00, 5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 3.612064 10 C s 200 3.120284 8 C py
159 -2.801403 6 C s 161 2.755182 6 C py
257 2.761563 10 C px 155 2.515542 6 C s
201 1.866228 8 C pz 126 -1.725760 5 C s
196 -1.730675 8 C py 157 -1.687818 6 C py
Vector 335 Occ=0.000000D+00 E= 5.429645D+00
MO Center= -2.4D-01, -1.7D+00, 3.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 2.372699 12 N dxz 198 1.837972 8 C s
312 -1.577374 12 N py 155 -1.523315 6 C s
57 -1.380696 2 N dyz 327 -1.345237 12 N dyy
101 1.297278 4 C s 268 -1.216515 10 C dxz
254 -1.112083 10 C py 194 1.090031 8 C s
Vector 336 Occ=0.000000D+00 E= 5.464761D+00
MO Center= -5.4D-02, 1.1D-01, -2.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.411553 2 N dyz 155 -2.240059 6 C s
126 2.115163 5 C s 267 2.072913 10 C dxy
196 2.038522 8 C py 328 1.643837 12 N dyz
277 1.625846 11 C s 253 1.552813 10 C px
270 1.551093 10 C dyz 100 -1.540964 4 C pz
Vector 337 Occ=0.000000D+00 E= 5.471705D+00
MO Center= -2.2D-01, 2.0D-01, -3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.730151 11 C py 57 2.380236 2 N dyz
97 -2.314078 4 C s 253 -2.233658 10 C px
281 1.975069 11 C s 99 1.934144 4 C py
161 1.788870 6 C py 114 -1.769998 4 C dyy
267 -1.715493 10 C dxy 279 1.658397 11 C py
Vector 338 Occ=0.000000D+00 E= 5.478086D+00
MO Center= -9.1D-01, 1.5D+00, -1.3D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.633923 4 C dyz 56 -1.964257 2 N dyy
58 1.839485 2 N dzz 281 -1.693323 11 C s
113 1.411579 4 C dxz 55 1.259204 2 N dxz
42 1.218733 2 N pz 8 -1.180619 1 O py
116 1.184103 4 C dzz 99 -1.173523 4 C py
Vector 339 Occ=0.000000D+00 E= 6.339902D+00
MO Center= -5.9D-01, -1.8D+00, 1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 2.307497 10 C s 310 2.267969 12 N s
198 -2.075080 8 C s 314 -1.883026 12 N s
306 -1.844794 12 N s 326 -1.491631 12 N dxz
329 -1.414624 12 N dzz 324 -1.364583 12 N dxx
257 1.327434 10 C px 259 1.193552 10 C pz
Vector 340 Occ=0.000000D+00 E= 6.348369D+00
MO Center= 9.2D-01, -1.8D-01, 2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 2.311914 8 C s 176 2.126258 7 H s
209 -2.065730 8 C dxy 171 -1.859666 6 C dxz
208 1.790995 8 C dxx 39 -1.600026 2 N s
191 1.560441 8 C px 220 1.538204 9 O px
169 -1.442105 6 C dxx 122 1.414227 5 C s
Vector 341 Occ=0.000000D+00 E= 6.381522D+00
MO Center= 3.1D-01, 7.9D-01, -3.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.335415 8 C dxy 171 1.591675 6 C dxz
191 -1.594478 8 C px 176 -1.544268 7 H s
115 -1.492877 4 C dyz 66 1.420435 3 O py
56 1.403328 2 N dyy 298 1.391875 11 C dyy
314 1.359983 12 N s 39 -1.317775 2 N s
Vector 342 Occ=0.000000D+00 E= 6.437940D+00
MO Center= -1.1D+00, 2.2D+00, -1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.959711 2 N py 99 -1.632416 4 C py
14 1.624077 1 O s 41 1.513141 2 N py
38 1.490511 2 N pz 72 -1.357621 3 O s
9 1.346729 1 O pz 68 -1.295805 3 O s
10 1.288278 1 O s 66 1.277712 3 O py
Vector 343 Occ=0.000000D+00 E= 6.440146D+00
MO Center= -3.9D-01, -2.7D+00, 6.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 2.049913 12 N pz 343 -1.766238 13 O s
307 1.659826 12 N px 313 1.492359 12 N pz
328 -1.478379 12 N dyz 372 1.440767 14 O s
338 1.397353 13 O pz 368 1.313881 14 O s
325 -1.280225 12 N dxy 339 -1.239210 13 O s
Vector 344 Occ=0.000000D+00 E= 6.727274D+00
MO Center= -1.1D+00, 2.3D+00, -1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.413407 11 C s 19 -1.259284 1 O dxy
78 -0.828492 3 O dxz 159 0.766476 6 C s
126 -0.741886 5 C s 99 0.653345 4 C py
252 -0.647148 10 C s 25 0.611346 1 O dxy
22 0.551361 1 O dyz 101 -0.547024 4 C s
Vector 345 Occ=0.000000D+00 E= 6.740891D+00
MO Center= -3.7D-01, -2.8D+00, 7.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.163249 4 C s 155 1.112039 6 C s
283 -1.077386 11 C py 194 -1.042205 8 C s
256 0.823747 10 C s 351 -0.785520 13 O dyz
198 -0.712656 8 C s 347 0.701047 13 O dxx
252 -0.688497 10 C s 377 -0.687932 14 O dxy
Vector 346 Occ=0.000000D+00 E= 6.755376D+00
MO Center= -9.9D-01, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.957260 3 O dxz 19 0.913470 1 O dxy
39 -0.751195 2 N s 198 0.672274 8 C s
20 -0.618578 1 O dxz 281 0.621058 11 C s
130 -0.614683 5 C s 99 0.583032 4 C py
81 0.506939 3 O dzz 77 0.502217 3 O dxy
Vector 347 Occ=0.000000D+00 E= 6.779120D+00
MO Center= -4.2D-01, -2.6D+00, 4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.934865 4 C s 281 -1.486499 11 C s
283 -1.318305 11 C py 103 1.067492 4 C py
101 0.998169 4 C s 99 -0.883047 4 C py
253 0.819701 10 C px 377 -0.790647 14 O dxy
198 0.667763 8 C s 200 -0.633555 8 C py
Vector 348 Occ=0.000000D+00 E= 6.799416D+00
MO Center= 2.0D+00, -1.3D+00, 9.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.068890 9 O dyz 232 -0.862985 9 O dxy
343 -0.724124 13 O s 236 0.685368 9 O dzz
283 0.658606 11 C py 281 0.648769 11 C s
252 -0.612558 10 C s 99 0.594611 4 C py
241 -0.585799 9 O dyz 97 -0.567862 4 C s
Vector 349 Occ=0.000000D+00 E= 6.819906D+00
MO Center= -9.1D-01, 1.9D+00, -1.4D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.671262 2 N s 101 -1.183884 4 C s
159 1.130306 6 C s 78 -0.958238 3 O dxz
281 -0.925270 11 C s 99 -0.915578 4 C py
103 -0.781704 4 C py 314 -0.780387 12 N s
72 -0.699162 3 O s 132 0.659936 5 C py
Vector 350 Occ=0.000000D+00 E= 6.829248D+00
MO Center= -6.3D-01, -1.7D+00, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.022826 12 N s 194 -1.255488 8 C s
159 1.207307 6 C s 256 -1.171805 10 C s
380 1.025242 14 O dyz 281 -0.881602 11 C s
101 -0.851019 4 C s 348 -0.843369 13 O dxy
254 0.834143 10 C py 343 -0.784883 13 O s
Vector 351 Occ=0.000000D+00 E= 6.836521D+00
MO Center= -7.2D-01, -1.5D+00, -7.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.253840 12 N pz 343 -1.036676 13 O s
368 1.011042 14 O s 311 0.966818 12 N px
99 -0.948787 4 C py 339 -0.935133 13 O s
380 -0.927078 14 O dyz 348 -0.891973 13 O dxy
41 0.879450 2 N py 126 0.870478 5 C s
Vector 352 Occ=0.000000D+00 E= 6.839927D+00
MO Center= -7.5D-01, 4.6D-01, -9.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.383406 2 N py 68 -1.155306 3 O s
256 1.154244 10 C s 10 1.014642 1 O s
252 1.013204 10 C s 314 -0.873055 12 N s
348 0.859963 13 O dxy 42 0.796030 2 N pz
259 0.799479 10 C pz 368 -0.746684 14 O s
Vector 353 Occ=0.000000D+00 E= 6.861597D+00
MO Center= 2.2D+00, -1.2D+00, 1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.505146 8 C dxy 314 -1.307336 12 N s
212 1.077907 8 C dyz 235 1.075999 9 O dyz
233 1.065452 9 O dxz 170 1.006206 6 C dxy
266 -1.008717 10 C dxx 298 0.970540 11 C dyy
248 -0.948035 10 C s 126 0.919192 5 C s
Vector 354 Occ=0.000000D+00 E= 6.933424D+00
MO Center= -1.0D+00, 2.5D+00, -1.7D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.469728 11 C s 77 1.315124 3 O dxy
99 1.061127 4 C py 126 -1.037285 5 C s
83 -0.950260 3 O dxy 283 0.850498 11 C py
20 0.780107 1 O dxz 54 -0.622374 2 N dxy
80 -0.614303 3 O dyz 26 -0.589302 1 O dxz
Vector 355 Occ=0.000000D+00 E= 6.948013D+00
MO Center= -3.5D-01, -2.8D+00, 7.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.376606 11 C py 97 1.331523 4 C s
253 0.861701 10 C px 194 -0.826029 8 C s
348 0.829503 13 O dxy 252 -0.794218 10 C s
352 0.708960 13 O dzz 99 -0.663702 4 C py
380 0.647718 14 O dyz 155 0.629465 6 C s
Vector 356 Occ=0.000000D+00 E= 6.969034D+00
MO Center= -1.0D+00, 1.6D+00, -1.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.678923 4 C s 126 -1.475492 5 C s
281 -1.458984 11 C s 77 1.007049 3 O dxy
252 0.828643 10 C s 155 0.744332 6 C s
83 -0.692133 3 O dxy 19 -0.657355 1 O dxy
159 0.645894 6 C s 161 -0.641351 6 C py
Vector 357 Occ=0.000000D+00 E= 6.988083D+00
MO Center= -7.2D-01, -2.1D+00, 1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.179594 11 C s 252 -2.687363 10 C s
155 -1.585063 6 C s 254 -1.487490 10 C py
126 1.463827 5 C s 97 -1.237380 4 C s
253 1.177075 10 C px 196 1.124354 8 C py
282 0.839882 11 C px 283 -0.815013 11 C py
Vector 358 Occ=0.000000D+00 E= 7.032277D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -1.090291 9 O dyz 233 1.051027 9 O dxz
241 0.808703 9 O dyz 239 -0.770966 9 O dxz
231 -0.740574 9 O dxx 254 -0.707690 10 C py
253 -0.694707 10 C px 281 0.667425 11 C s
159 0.663450 6 C s 212 0.562910 8 C dyz
Vector 359 Occ=0.000000D+00 E= 7.040240D+00
MO Center= -1.0D+00, 2.4D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.228815 3 O dyz 155 -1.042714 6 C s
41 -1.017171 2 N py 22 -0.852842 1 O dyz
86 -0.855720 3 O dyz 10 -0.792572 1 O s
99 0.782296 4 C py 68 0.766635 3 O s
42 -0.724601 2 N pz 97 -0.643542 4 C s
Vector 360 Occ=0.000000D+00 E= 7.046704D+00
MO Center= -4.8D-01, -2.7D+00, 5.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.328019 11 C s 97 -1.078390 4 C s
252 -0.944861 10 C s 349 -0.948621 13 O dxz
313 0.874866 12 N pz 378 0.781260 14 O dxz
339 -0.742680 13 O s 368 0.729311 14 O s
194 0.687426 8 C s 377 -0.690773 14 O dxy
Vector 361 Occ=0.000000D+00 E= 7.177980D+00
MO Center= -5.6D-01, -2.4D+00, 4.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.611046 11 C s 310 -1.612258 12 N s
314 -1.500408 12 N s 312 -1.406091 12 N py
256 1.234960 10 C s 97 -1.140996 4 C s
254 -1.079731 10 C py 377 -1.008637 14 O dxy
99 1.003196 4 C py 351 0.978020 13 O dyz
Vector 362 Occ=0.000000D+00 E= 7.181922D+00
MO Center= -1.0D+00, 2.0D+00, -1.6D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.381487 2 N s 97 -2.198581 4 C s
283 1.755499 11 C py 43 1.655734 2 N s
100 1.539288 4 C pz 252 1.498210 10 C s
42 1.344882 2 N pz 41 -1.214875 2 N py
80 -1.090565 3 O dyz 86 1.029178 3 O dyz
Vector 363 Occ=0.000000D+00 E= 7.275677D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.378228 6 C s 155 -2.039251 6 C s
211 -1.757528 8 C dyy 223 1.640567 9 O s
209 1.351576 8 C dxy 151 1.282311 6 C s
256 -1.264265 10 C s 200 -1.184704 8 C py
101 -1.156304 4 C s 210 1.147993 8 C dxz
Vector 364 Occ=0.000000D+00 E= 7.285624D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.959925 9 O s 252 -4.083921 10 C s
155 -2.983330 6 C s 195 -2.969351 8 C px
208 -2.650811 8 C dxx 194 2.367190 8 C s
126 2.199469 5 C s 224 -2.209580 9 O px
196 2.087483 8 C py 225 1.980321 9 O py
Vector 365 Occ=0.000000D+00 E= 7.382745D+00
MO Center= -9.3D-01, 2.2D+00, -1.5D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.508279 3 O s 10 2.829393 1 O s
43 2.455926 2 N s 198 2.342385 8 C s
256 -2.174406 10 C s 70 -1.722372 3 O py
39 -1.607467 2 N s 281 -1.554703 11 C s
101 1.459216 4 C s 35 -1.393490 2 N s
Vector 366 Occ=0.000000D+00 E= 7.385319D+00
MO Center= -5.3D-01, -2.5D+00, 4.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.203157 14 O s 339 3.028757 13 O s
314 2.791571 12 N s 155 2.263297 6 C s
126 -1.956637 5 C s 312 1.872149 12 N py
194 -1.540150 8 C s 198 -1.535997 8 C s
310 -1.423406 12 N s 223 -1.366338 9 O s
Vector 367 Occ=0.000000D+00 E= 7.430311D+00
MO Center= -5.7D-01, -2.1D+00, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.932131 13 O s 368 -3.890850 14 O s
313 -2.679134 12 N pz 311 -2.397506 12 N px
68 1.641285 3 O s 252 1.270951 10 C s
10 -1.203748 1 O s 342 -1.190582 13 O pz
41 -1.165598 2 N py 369 -1.152492 14 O px
Vector 368 Occ=0.000000D+00 E= 7.450876D+00
MO Center= -1.0D+00, 1.6D+00, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.086215 1 O s 68 -4.093323 3 O s
41 3.461134 2 N py 99 -3.452843 4 C py
281 -3.009008 11 C s 42 2.582870 2 N pz
97 2.506191 4 C s 283 -2.417914 11 C py
13 1.764407 1 O pz 155 1.693339 6 C s
Vector 369 Occ=0.000000D+00 E= 8.567324D+00
MO Center= -3.9D-01, 1.3D-01, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.400655 11 C s 281 3.461977 11 C s
93 3.339571 4 C s 97 3.354268 4 C s
248 2.855385 10 C s 43 -2.439163 2 N s
252 2.413965 10 C s 289 -2.306053 11 C dxx
294 -2.308742 11 C dzz 292 -2.231919 11 C dyy
Vector 370 Occ=0.000000D+00 E= 8.647873D+00
MO Center= 7.5D-01, 1.2D+00, 9.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.849023 5 C s 151 4.440021 6 C s
155 4.074576 6 C s 126 3.504132 5 C s
159 -2.478316 6 C s 101 2.449252 4 C s
137 -2.151120 5 C dyy 139 -2.145025 5 C dzz
168 -2.148272 6 C dzz 134 -2.133979 5 C dxx
Vector 371 Occ=0.000000D+00 E= 8.798590D+00
MO Center= -4.0D-02, 1.5D-01, 1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.717797 4 C s 252 -5.708758 10 C s
248 -4.269670 10 C s 93 4.117839 4 C s
314 3.147092 12 N s 43 -2.420830 2 N s
260 2.186350 10 C dxx 265 2.188028 10 C dzz
263 2.176235 10 C dyy 105 -2.141508 4 C dxx
Vector 372 Occ=0.000000D+00 E= 8.850432D+00
MO Center= 1.4D+00, -3.2D-01, 8.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.606295 8 C s 190 5.730744 8 C s
198 -3.183534 8 C s 202 -2.952886 8 C dxx
205 -2.932429 8 C dyy 207 -2.921440 8 C dzz
159 -2.670704 6 C s 208 -2.646936 8 C dxx
211 -2.536100 8 C dyy 213 -2.538280 8 C dzz
Vector 373 Occ=0.000000D+00 E= 8.948758D+00
MO Center= 7.8D-01, 8.8D-01, 8.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.169471 6 C s 126 -6.420891 5 C s
159 -4.856534 6 C s 194 -3.609490 8 C s
151 3.544727 6 C s 122 -3.293818 5 C s
256 2.452206 10 C s 281 2.360023 11 C s
101 2.306635 4 C s 169 -2.180933 6 C dxx
Vector 374 Occ=0.000000D+00 E= 9.015536D+00
MO Center= -2.2D-01, 2.4D-01, -7.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.355829 11 C s 97 -8.300682 4 C s
252 -6.920050 10 C s 126 4.379519 5 C s
277 3.467636 11 C s 155 -3.362213 6 C s
43 2.930243 2 N s 93 -2.834931 4 C s
248 -2.775362 10 C s 194 2.749752 8 C s
Vector 375 Occ=0.000000D+00 E= 1.270632D+01
MO Center= -7.5D-01, 8.8D-01, -8.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.053751 2 N s 35 5.841727 2 N s
306 -3.629751 12 N s 310 -3.637230 12 N s
47 -2.762522 2 N dxx 50 -2.742069 2 N dyy
52 -2.752918 2 N dzz 198 2.352527 8 C s
53 -2.249413 2 N dxx 56 -2.247653 2 N dyy
Vector 376 Occ=0.000000D+00 E= 1.271729D+01
MO Center= -5.0D-01, -1.1D+00, -4.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.211011 12 N s 306 5.790626 12 N s
39 4.136787 2 N s 35 3.535726 2 N s
318 -2.749053 12 N dxx 321 -2.759878 12 N dyy
323 -2.749972 12 N dzz 256 2.492477 10 C s
324 -2.287501 12 N dxx 327 -2.284229 12 N dyy
Vector 377 Occ=0.000000D+00 E= 1.779181D+01
MO Center= 1.5D-01, -1.1D+00, 9.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.718604 12 N s 223 -4.384665 9 O s
219 -4.155158 9 O s 364 3.968879 14 O s
43 -3.767076 2 N s 368 3.543633 14 O s
335 3.264311 13 O s 339 3.272396 13 O s
6 -2.831523 1 O s 343 -2.765590 13 O s
Vector 378 Occ=0.000000D+00 E= 1.781218D+01
MO Center= 5.8D-01, -1.8D+00, 5.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.057852 12 N s 223 5.092220 9 O s
219 4.752133 9 O s 364 3.915192 14 O s
335 3.796674 13 O s 368 3.750048 14 O s
339 3.477884 13 O s 43 3.325917 2 N s
372 -3.186896 14 O s 343 -3.008291 13 O s
Vector 379 Occ=0.000000D+00 E= 1.783745D+01
MO Center= -9.2D-02, 1.2D+00, -9.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.109974 2 N s 101 -5.180150 4 C s
6 4.786003 1 O s 10 4.630749 1 O s
159 4.427285 6 C s 223 -4.417179 9 O s
219 -4.056637 9 O s 64 4.018974 3 O s
68 3.872765 3 O s 72 -3.814538 3 O s
Vector 380 Occ=0.000000D+00 E= 1.801335D+01
MO Center= -8.2D-01, 6.6D-01, -8.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.287698 3 O s 14 -5.176323 1 O s
68 -5.146036 3 O s 64 -4.516500 3 O s
10 4.425193 1 O s 343 4.364829 13 O s
372 -3.926734 14 O s 6 3.890606 1 O s
159 -3.875475 6 C s 45 -3.679238 2 N py
Vector 381 Occ=0.000000D+00 E= 1.803489D+01
MO Center= -6.5D-01, -9.2D-01, -1.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.601087 13 O s 372 -5.802427 14 O s
339 -5.192159 13 O s 72 -5.053408 3 O s
368 4.585171 14 O s 14 4.440732 1 O s
335 -4.426035 13 O s 68 4.019910 3 O s
364 3.963001 14 O s 198 -3.897489 8 C s
Vector 382 Occ=0.000000D+00 E= 3.489958D+01
MO Center= 7.1D-01, 6.6D-01, 7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.466919 6 C s 101 4.441375 4 C s
155 4.322121 6 C s 151 3.659642 6 C s
314 -3.522484 12 N s 126 3.364283 5 C s
194 3.301438 8 C s 122 3.158692 5 C s
147 -2.704714 6 C s 43 -2.642870 2 N s
Vector 383 Occ=0.000000D+00 E= 3.563087D+01
MO Center= 2.7D-01, -3.4D-01, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.001283 8 C s 281 -5.007119 11 C s
277 -4.927466 11 C s 252 -3.434680 10 C s
273 3.160955 11 C s 190 2.949382 8 C s
198 -2.734242 8 C s 186 -2.682595 8 C s
211 -2.250594 8 C dyy 208 -2.075164 8 C dxx
Vector 384 Occ=0.000000D+00 E= 3.573059D+01
MO Center= 5.5D-01, 6.2D-01, 5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.027604 8 C s 126 -5.216381 5 C s
198 -4.694882 8 C s 122 -3.887680 5 C s
281 3.261837 11 C s 190 3.060991 8 C s
118 2.950954 5 C s 130 2.958695 5 C s
252 -2.776777 10 C s 159 -2.750348 6 C s
Vector 385 Occ=0.000000D+00 E= 3.586288D+01
MO Center= 8.4D-01, 4.5D-01, 8.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.976870 6 C s 159 -5.579745 6 C s
126 -5.095415 5 C s 252 -4.680255 10 C s
151 3.672035 6 C s 194 -3.375219 8 C s
147 -3.335607 6 C s 248 -3.144405 10 C s
101 2.873249 4 C s 169 -2.663438 6 C dxx
Vector 386 Occ=0.000000D+00 E= 3.613307D+01
MO Center= -1.9D-01, 5.8D-01, -6.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.433523 4 C s 252 -5.107045 10 C s
93 4.826861 4 C s 89 -3.704828 4 C s
43 -3.212821 2 N s 248 -3.224387 10 C s
111 -2.571101 4 C dxx 116 -2.471326 4 C dzz
114 -2.358551 4 C dyy 244 2.344227 10 C s
Vector 387 Occ=0.000000D+00 E= 3.646308D+01
MO Center= 4.7D-03, 3.1D-01, 1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.241489 11 C s 97 -6.824557 4 C s
252 -6.514786 10 C s 126 4.528765 5 C s
248 -3.406934 10 C s 277 3.386878 11 C s
194 3.334101 8 C s 155 -3.184583 6 C s
122 3.068608 5 C s 93 -2.826464 4 C s
Vector 388 Occ=0.000000D+00 E= 5.107743D+01
MO Center= -6.8D-01, 3.0D-01, -6.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.300466 2 N s 310 -5.186210 12 N s
35 4.257491 2 N s 306 -3.514643 12 N s
31 -3.471381 2 N s 198 2.976522 8 C s
302 2.867266 12 N s 256 -2.656618 10 C s
53 -2.119849 2 N dxx 58 -2.103106 2 N dzz
Vector 389 Occ=0.000000D+00 E= 5.116530D+01
MO Center= -5.8D-01, -5.5D-01, -2.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.520514 12 N s 39 5.651664 2 N s
306 4.199044 12 N s 302 -3.476878 12 N s
35 3.438546 2 N s 31 -2.872462 2 N s
256 2.594120 10 C s 327 -2.215104 12 N dyy
324 -2.136169 12 N dxx 329 -2.082564 12 N dzz
Vector 390 Occ=0.000000D+00 E= 6.750409D+01
MO Center= -4.1D-01, -1.5D+00, -2.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.550948 12 N s 368 4.524185 14 O s
43 -3.788319 2 N s 339 3.610630 13 O s
372 -3.606912 14 O s 364 3.370899 14 O s
343 -3.219465 13 O s 223 -2.855425 9 O s
256 -2.810391 10 C s 360 -2.800542 14 O s
Vector 391 Occ=0.000000D+00 E= 6.753666D+01
MO Center= 1.3D+00, -1.4D+00, 7.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.481430 9 O s 314 5.363132 12 N s
219 4.032042 9 O s 43 3.746097 2 N s
198 3.464339 8 C s 215 -3.457540 9 O s
343 -2.948262 13 O s 339 2.898475 13 O s
368 2.473943 14 O s 155 -2.416568 6 C s
Vector 392 Occ=0.000000D+00 E= 6.771973D+01
MO Center= -3.4D-01, 1.1D+00, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.128765 2 N s 101 -5.662784 4 C s
10 4.928101 1 O s 159 4.765610 6 C s
14 -4.126986 1 O s 223 -3.969770 9 O s
72 -3.880122 3 O s 68 3.745162 3 O s
6 3.449087 1 O s 103 -3.280924 4 C py
Vector 393 Occ=0.000000D+00 E= 6.834926D+01
MO Center= -7.3D-01, 3.4D-01, -6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.884076 3 O s 343 5.412886 13 O s
14 -5.276227 1 O s 68 -5.222794 3 O s
372 -4.758016 14 O s 159 -4.731272 6 C s
339 -4.188306 13 O s 10 4.084260 1 O s
45 -3.965780 2 N py 368 3.632748 14 O s
Vector 394 Occ=0.000000D+00 E= 6.846182D+01
MO Center= -6.4D-01, -5.2D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.189869 13 O s 72 -6.297266 3 O s
372 -6.147306 14 O s 14 5.366319 1 O s
339 -5.239990 13 O s 68 4.632063 3 O s
198 -4.440101 8 C s 368 4.393016 14 O s
45 4.139754 2 N py 317 -4.149391 12 N pz
center of mass
--------------
x = -0.01939099 y = -0.03931725 z = -0.03073702
moments of inertia (a.u.)
------------------
3427.570027572726 283.277810488715 -631.167076615195
283.277810488715 1644.664234808662 825.969975785204
-631.167076615195 825.969975785204 3409.230787621862
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.543623 0.025803 0.025803 0.492017
1 0 1 0 1.223638 0.512213 0.512213 0.199211
1 0 0 1 0.830671 0.431587 0.431587 -0.032502
2 2 0 0 -55.869623 -235.231227 -235.231227 414.592831
2 1 1 0 2.684209 69.042414 69.042414 -135.400618
2 1 0 1 -3.059316 -163.210098 -163.210098 323.360880
2 0 2 0 -63.190888 -689.070471 -689.070471 1314.950054
2 0 1 1 8.073156 205.835429 205.835429 -403.597703
2 0 0 2 -56.442343 -240.379525 -240.379525 424.316707
Line search:
step= 1.00 grad=-1.8D-07 hess= 2.2D-07 energy= -714.572685 mode=accept
new step= 1.00 predicted energy= -714.572685
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 14
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.42566009 1.58913036 -2.33019753
2 N 7.0000 -0.90785757 2.11832323 -1.37076371
3 O 8.0000 -0.69074180 3.30428138 -1.22660491
4 C 6.0000 -0.51721698 1.24373318 -0.27634425
5 C 6.0000 0.35737385 1.73767607 0.78446454
6 C 6.0000 1.30531437 0.90927697 1.24654608
7 H 1.0000 2.08636487 1.24890850 1.91331488
8 C 6.0000 1.44423608 -0.50889899 0.79515177
9 O 8.0000 2.37251576 -1.20135952 1.08756131
10 C 6.0000 0.18145690 -1.03887816 0.08931204
11 C 6.0000 -0.56448253 -0.07122161 -0.37080570
12 N 7.0000 -0.34291869 -2.35546280 0.46452505
13 O 8.0000 0.16514609 -2.90751241 1.41175372
14 O 8.0000 -1.25022903 -2.77243176 -0.22203044
15 H 1.0000 0.32109553 2.78949746 1.03935230
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 749.9035277001
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.4920168908 0.1992114952 -0.0325020858
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 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 : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37839E-06
Largest S eigenvalue : 5.53992E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.38D-06 1.65D-06 5.54D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Time after variat. SCF: 5453.2
Time prior to 1st pass: 5453.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250246
Stack Space remaining (MW): 62.26 62256748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -714.5726851073 -1.46D+03 1.79D-06 8.20D-08 5485.5
d= 0,ls=0.0,diis 2 -714.5726850423 6.50D-08 1.37D-06 7.01D-07 5518.1
Total DFT energy = -714.572685042321
One electron energy = -2462.084289858502
Coulomb energy = 1086.679422294990
Exchange-Corr. energy = -89.071345178941
Nuclear repulsion energy = 749.903527700131
Numeric. integr. density = 92.000005182714
Total iterative time = 64.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.928393D+01
MO Center= -6.9D-01, 3.3D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552763 3 O s 60 0.464463 3 O s
72 -0.049938 3 O s 68 0.037853 3 O s
43 0.036896 2 N s 101 -0.034758 4 C s
159 0.031246 6 C s
Vector 2 Occ=2.000000D+00 E=-1.928227D+01
MO Center= -1.4D+00, 1.6D+00, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552756 1 O s 2 0.464502 1 O s
14 -0.041731 1 O s 10 0.036449 1 O s
43 0.032308 2 N s
Vector 3 Occ=2.000000D+00 E=-1.927791D+01
MO Center= 2.4D+00, -1.2D+00, 1.1D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552586 9 O s 215 0.464410 9 O s
223 0.037676 9 O s
Vector 4 Occ=2.000000D+00 E=-1.927787D+01
MO Center= 1.7D-01, -2.9D+00, 1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552598 13 O s 331 0.464348 13 O s
343 -0.047558 13 O s 339 0.037286 13 O s
314 0.036035 12 N s
Vector 5 Occ=2.000000D+00 E=-1.927562D+01
MO Center= -1.3D+00, -2.8D+00, -2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552756 14 O s 360 0.464513 14 O s
372 -0.041682 14 O s 368 0.035699 14 O s
314 0.026646 12 N s
Vector 6 Occ=2.000000D+00 E=-1.467085D+01
MO Center= -9.1D-01, 2.1D+00, -1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559289 2 N s 31 0.459266 2 N s
39 0.043240 2 N s
Vector 7 Occ=2.000000D+00 E=-1.466718D+01
MO Center= -3.4D-01, -2.4D+00, 4.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.559292 12 N s 302 0.459265 12 N s
310 0.042802 12 N s
Vector 8 Occ=2.000000D+00 E=-1.039463D+01
MO Center= 1.4D+00, -5.1D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565139 8 C s 186 0.455171 8 C s
194 0.054965 8 C s 190 0.025056 8 C s
Vector 9 Occ=2.000000D+00 E=-1.035912D+01
MO Center= -5.2D-01, 1.2D+00, -2.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564822 4 C s 89 0.454452 4 C s
97 0.063101 4 C s 93 0.031119 4 C s
Vector 10 Occ=2.000000D+00 E=-1.035375D+01
MO Center= 1.8D-01, -1.0D+00, 8.8D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.564256 10 C s 244 0.454106 10 C s
252 0.053689 10 C s 272 0.031167 11 C s
248 0.030890 10 C s 273 0.025173 11 C s
Vector 11 Occ=2.000000D+00 E=-1.034324D+01
MO Center= -5.6D-01, -7.3D-02, -3.7D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.563837 11 C s 273 0.453879 11 C s
281 0.053860 11 C s 277 0.035564 11 C s
243 -0.031435 10 C s 159 -0.029316 6 C s
244 -0.025267 10 C s
Vector 12 Occ=2.000000D+00 E=-1.032208D+01
MO Center= 3.6D-01, 1.7D+00, 7.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564809 5 C s 118 0.454719 5 C s
126 0.046022 5 C s 122 0.030998 5 C s
198 0.026243 8 C s
Vector 13 Occ=2.000000D+00 E=-1.030774D+01
MO Center= 1.3D+00, 9.1D-01, 1.2D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564795 6 C s 147 0.454769 6 C s
155 0.049078 6 C s 159 -0.037307 6 C s
101 0.029196 4 C s 151 0.028357 6 C s
Vector 14 Occ=2.000000D+00 E=-1.316929D+00
MO Center= -9.8D-01, 2.3D+00, -1.6D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.400564 2 N s 6 0.262903 1 O s
64 0.263682 3 O s 10 0.145613 1 O s
68 0.145305 3 O s 31 -0.140818 2 N s
39 0.123677 2 N s 30 -0.093412 2 N s
2 -0.090205 1 O s 60 -0.090445 3 O s
Vector 15 Occ=2.000000D+00 E=-1.312504D+00
MO Center= -4.3D-01, -2.6D+00, 5.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.402163 12 N s 335 0.267900 13 O s
364 0.260153 14 O s 339 0.144117 13 O s
368 0.141805 14 O s 302 -0.140954 12 N s
310 0.122794 12 N s 301 -0.093510 12 N s
331 -0.091661 13 O s 360 -0.089114 14 O s
Vector 16 Occ=2.000000D+00 E=-1.156790D+00
MO Center= 2.0D+00, -1.0D+00, 9.7D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.472563 9 O s 223 0.298877 9 O s
190 0.222207 8 C s 215 -0.160816 9 O s
214 -0.104354 9 O s 186 -0.097482 8 C s
220 -0.089623 9 O px 194 0.088346 8 C s
191 0.077829 8 C px 364 -0.069005 14 O s
Vector 17 Occ=2.000000D+00 E=-1.139443D+00
MO Center= -1.0D+00, 2.3D+00, -1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.354066 1 O s 64 -0.354983 3 O s
68 -0.242228 3 O s 10 0.239725 1 O s
37 -0.172152 2 N py 2 -0.120116 1 O s
60 0.120538 3 O s 33 -0.118478 2 N py
38 -0.110856 2 N pz 66 0.086706 3 O py
Vector 18 Occ=2.000000D+00 E=-1.134389D+00
MO Center= -4.0D-01, -2.6D+00, 5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.351904 13 O s 364 -0.350702 14 O s
339 0.230234 13 O s 368 -0.227279 14 O s
309 0.163640 12 N pz 307 0.140287 12 N px
331 -0.119019 13 O s 360 0.118575 14 O s
305 0.112921 12 N pz 303 0.096834 12 N px
Vector 19 Occ=2.000000D+00 E=-9.835499D-01
MO Center= -3.7D-02, 4.7D-01, 4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.276289 4 C s 277 0.263715 11 C s
248 0.207022 10 C s 122 0.190700 5 C s
151 0.125608 6 C s 89 -0.099981 4 C s
273 -0.096680 11 C s 190 0.090253 8 C s
223 -0.085881 9 O s 219 -0.082426 9 O s
Vector 20 Occ=2.000000D+00 E=-9.001643D-01
MO Center= -1.5D-01, -2.8D-01, 2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.320058 10 C s 93 -0.208777 4 C s
122 -0.153492 5 C s 308 0.133827 12 N py
364 -0.117590 14 O s 244 -0.114895 10 C s
306 0.114133 12 N s 314 -0.114375 12 N s
335 -0.107060 13 O s 198 0.096752 8 C s
Vector 21 Occ=2.000000D+00 E=-8.630759D-01
MO Center= 4.0D-01, 1.1D+00, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.319322 6 C s 122 0.218845 5 C s
93 -0.166677 4 C s 277 -0.135756 11 C s
35 -0.126010 2 N s 190 0.119981 8 C s
147 -0.117216 6 C s 6 0.115269 1 O s
155 0.111043 6 C s 43 0.105472 2 N s
Vector 22 Occ=2.000000D+00 E=-7.883469D-01
MO Center= -3.0D-01, -3.3D-01, -2.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.256757 11 C s 306 -0.215456 12 N s
250 0.154198 10 C py 335 0.152053 13 O s
35 -0.150103 2 N s 308 -0.142944 12 N py
364 0.137332 14 O s 95 -0.134088 4 C py
339 0.132901 13 O s 314 0.129854 12 N s
Vector 23 Occ=2.000000D+00 E=-7.436740D-01
MO Center= 3.8D-01, 6.9D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.263617 8 C s 122 -0.228490 5 C s
35 0.192973 2 N s 219 -0.147189 9 O s
151 0.136451 6 C s 6 -0.133795 1 O s
223 -0.126312 9 O s 10 -0.114537 1 O s
126 -0.113526 5 C s 64 -0.112730 3 O s
Vector 24 Occ=2.000000D+00 E=-6.737673D-01
MO Center= 2.2D-01, 4.6D-02, 3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.195090 12 N s 248 -0.177664 10 C s
151 0.176584 6 C s 122 -0.172026 5 C s
364 -0.143905 14 O s 256 0.141621 10 C s
368 -0.136984 14 O s 95 -0.134877 4 C py
277 0.131513 11 C s 335 -0.123980 13 O s
Vector 25 Occ=2.000000D+00 E=-6.603150D-01
MO Center= 3.1D-01, 8.9D-02, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.238358 8 C s 277 -0.165697 11 C s
93 0.162273 4 C s 35 -0.154506 2 N s
249 0.146602 10 C px 279 0.135767 11 C py
223 -0.127575 9 O s 219 -0.124443 9 O s
151 -0.121253 6 C s 6 0.119162 1 O s
Vector 26 Occ=2.000000D+00 E=-6.254409D-01
MO Center= -7.1D-01, 1.2D+00, -9.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.217332 3 O s 64 0.201638 3 O s
6 0.191848 1 O s 10 0.188570 1 O s
35 -0.186375 2 N s 38 0.146898 2 N pz
66 0.136243 3 O py 8 -0.130618 1 O py
339 0.128244 13 O s 335 0.126814 13 O s
Vector 27 Occ=2.000000D+00 E=-6.123005D-01
MO Center= -5.2D-01, -1.3D+00, -2.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.202189 14 O s 364 0.196214 14 O s
339 0.148468 13 O s 306 -0.144951 12 N s
367 -0.143508 14 O pz 335 0.139719 13 O s
307 0.132978 12 N px 308 0.130938 12 N py
336 0.129291 13 O px 256 -0.124470 10 C s
Vector 28 Occ=2.000000D+00 E=-6.046701D-01
MO Center= -7.7D-01, 1.4D+00, -1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.272910 2 N px 32 0.172671 2 N px
40 0.167684 2 N px 65 0.149544 3 O px
7 0.147305 1 O px 198 0.133450 8 C s
38 -0.121771 2 N pz 287 0.115441 11 C py
69 0.107897 3 O px 11 0.105804 1 O px
Vector 29 Occ=2.000000D+00 E=-5.991164D-01
MO Center= -3.3D-01, -1.0D+00, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.406091 6 C s 101 -0.276083 4 C s
308 -0.190438 12 N py 256 -0.165855 10 C s
252 0.163314 10 C s 103 -0.145950 4 C py
307 0.136671 12 N px 36 -0.132668 2 N px
309 -0.133072 12 N pz 338 -0.125659 13 O pz
Vector 30 Occ=2.000000D+00 E=-5.837966D-01
MO Center= -2.1D-01, 1.7D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.221443 8 C s 309 -0.168198 12 N pz
68 -0.163684 3 O s 10 0.149675 1 O s
37 0.141583 2 N py 130 -0.140615 5 C s
64 -0.139367 3 O s 66 -0.135292 3 O py
6 0.129378 1 O s 339 0.129309 13 O s
Vector 31 Occ=2.000000D+00 E=-5.670609D-01
MO Center= -5.8D-01, -6.8D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.271184 6 C s 339 0.196186 13 O s
101 -0.186883 4 C s 368 -0.187393 14 O s
335 0.167352 13 O s 10 -0.165733 1 O s
364 -0.157492 14 O s 309 -0.150206 12 N pz
68 0.145098 3 O s 6 -0.133919 1 O s
Vector 32 Occ=2.000000D+00 E=-5.534378D-01
MO Center= 3.9D-01, -7.9D-02, 4.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.140000 9 O py 124 0.130744 5 C py
307 0.122559 12 N px 159 -0.117734 6 C s
368 0.114946 14 O s 256 0.111280 10 C s
152 0.108853 6 C px 219 -0.108528 9 O s
123 -0.107168 5 C px 10 -0.106586 1 O s
Vector 33 Occ=2.000000D+00 E=-5.493690D-01
MO Center= 8.6D-01, 1.5D-01, 5.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.179899 9 O px 219 0.175256 9 O s
223 0.173284 9 O s 192 0.137454 8 C py
216 0.126107 9 O px 224 0.123073 9 O px
124 -0.118254 5 C py 101 -0.108015 4 C s
66 0.100815 3 O py 190 -0.100857 8 C s
Vector 34 Occ=2.000000D+00 E=-5.101384D-01
MO Center= 1.4D+00, -1.5D-01, 9.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.189970 8 C px 223 -0.168980 9 O s
221 0.166313 9 O py 222 -0.154071 9 O pz
124 -0.128001 5 C py 187 0.124918 8 C px
219 -0.120746 9 O s 154 -0.119422 6 C pz
217 0.115137 9 O py 226 -0.114508 9 O pz
Vector 35 Occ=2.000000D+00 E=-4.906577D-01
MO Center= 1.5D+00, -3.8D-01, 7.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.205208 8 C pz 220 -0.190719 9 O px
222 0.174972 9 O pz 226 0.148284 9 O pz
152 -0.139548 6 C px 224 -0.135914 9 O px
189 0.131788 8 C pz 216 -0.130103 9 O px
197 0.122891 8 C pz 218 0.114729 9 O pz
Vector 36 Occ=2.000000D+00 E=-4.773423D-01
MO Center= 9.2D-01, 1.1D+00, 9.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.166507 7 H s 192 -0.144021 8 C py
389 -0.133366 15 H s 175 0.126761 7 H s
124 -0.123941 5 C py 154 0.119039 6 C pz
256 -0.118330 10 C s 93 0.113847 4 C s
220 -0.109491 9 O px 125 -0.106911 5 C pz
Vector 37 Occ=2.000000D+00 E=-4.289915D-01
MO Center= 3.1D-01, 2.6D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.331290 8 C s 130 -0.216402 5 C s
222 0.185704 9 O pz 101 0.183021 4 C s
94 0.166256 4 C px 159 -0.161126 6 C s
226 0.156075 9 O pz 98 0.154214 4 C px
280 -0.139426 11 C pz 278 0.137100 11 C px
Vector 38 Occ=2.000000D+00 E=-3.771833D-01
MO Center= -4.7D-01, 1.3D+00, -6.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.233645 3 O pz 71 0.214846 3 O pz
63 0.159353 3 O pz 65 0.143315 3 O px
9 0.141437 1 O pz 69 0.130531 3 O px
280 0.120430 11 C pz 97 -0.119481 4 C s
336 0.113270 13 O px 13 0.109792 1 O pz
Vector 39 Occ=2.000000D+00 E=-3.736877D-01
MO Center= 1.0D-01, -1.6D+00, 3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.246220 14 O py 370 0.221073 14 O py
252 -0.216457 10 C s 256 -0.212450 10 C s
159 0.192273 6 C s 221 -0.174854 9 O py
362 0.169055 14 O py 225 -0.153638 9 O py
257 -0.151180 10 C px 281 0.147646 11 C s
Vector 40 Occ=2.000000D+00 E=-3.711337D-01
MO Center= -7.2D-01, 1.7D+00, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.250546 1 O px 11 0.219274 1 O px
65 -0.220276 3 O px 69 -0.196774 3 O px
67 0.181967 3 O pz 3 0.168767 1 O px
71 0.162467 3 O pz 61 -0.147453 3 O px
63 0.122818 3 O pz 283 0.100378 11 C py
Vector 41 Occ=2.000000D+00 E=-3.645129D-01
MO Center= -4.8D-01, -6.5D-01, -1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.166553 14 O pz 281 0.159638 11 C s
336 0.160069 13 O px 371 0.147808 14 O pz
340 0.137467 13 O px 159 0.132821 6 C s
337 -0.130716 13 O py 365 -0.130768 14 O px
9 -0.124454 1 O pz 338 -0.117587 13 O pz
Vector 42 Occ=2.000000D+00 E=-3.617851D-01
MO Center= -7.2D-01, -5.0D-01, -5.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.308734 8 C s 8 0.208252 1 O py
130 -0.200770 5 C s 337 0.199665 13 O py
12 0.191429 1 O py 341 0.180334 13 O py
365 0.168307 14 O px 9 -0.157659 1 O pz
13 -0.143242 1 O pz 369 0.142738 14 O px
Vector 43 Occ=2.000000D+00 E=-3.529833D-01
MO Center= -4.6D-01, 2.4D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.235687 3 O pz 71 0.216244 3 O pz
8 0.208728 1 O py 336 -0.205428 13 O px
12 0.180901 1 O py 340 -0.178795 13 O px
63 0.159994 3 O pz 4 0.142531 1 O py
332 -0.139467 13 O px 337 -0.139815 13 O py
Vector 44 Occ=2.000000D+00 E=-3.492094D-01
MO Center= 3.6D-01, -1.4D-01, 2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.185005 9 O py 225 0.163520 9 O py
8 0.140893 1 O py 125 0.139113 5 C pz
154 0.130727 6 C pz 366 0.130218 14 O py
12 0.128015 1 O py 217 0.124714 9 O py
278 0.116974 11 C px 370 0.115560 14 O py
Vector 45 Occ=2.000000D+00 E=-3.405567D-01
MO Center= -4.1D-01, -1.5D+00, 9.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.240148 14 O py 370 0.226286 14 O py
367 -0.194308 14 O pz 371 -0.169980 14 O pz
256 -0.164690 10 C s 362 0.161883 14 O py
257 -0.159856 10 C px 341 -0.133754 13 O py
363 -0.132341 14 O pz 337 -0.128701 13 O py
Vector 46 Occ=2.000000D+00 E=-3.112316D-01
MO Center= 4.6D-01, -6.5D-02, 3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.188407 9 O pz 226 0.167641 9 O pz
94 -0.155125 4 C px 278 -0.149501 11 C px
249 0.134953 10 C px 218 0.127289 9 O pz
98 -0.124026 4 C px 282 -0.119558 11 C px
96 0.115863 4 C pz 100 0.111543 4 C pz
Vector 47 Occ=0.000000D+00 E=-1.927682D-01
MO Center= 8.0D-02, 2.9D-02, 1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.260979 6 C s 314 -0.234689 12 N s
278 -0.196571 11 C px 101 -0.190991 4 C s
281 0.190081 11 C s 282 -0.189270 11 C px
198 -0.162251 8 C s 280 -0.150190 11 C pz
43 -0.141872 2 N s 284 -0.137397 11 C pz
Vector 48 Occ=0.000000D+00 E=-1.175075D-01
MO Center= -6.2D-01, 6.2D-01, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.347632 6 C s 40 -0.266803 2 N px
36 -0.243170 2 N px 257 -0.240517 10 C px
256 -0.234076 10 C s 11 0.197687 1 O px
69 0.198206 3 O px 284 -0.190178 11 C pz
198 0.184285 8 C s 65 0.177556 3 O px
Vector 49 Occ=0.000000D+00 E=-1.126030D-01
MO Center= 1.9D-01, -6.1D-01, 4.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.493898 8 C s 256 -0.397688 10 C s
159 0.376642 6 C s 130 -0.301586 5 C s
257 -0.234128 10 C px 131 -0.206521 5 C px
259 -0.204242 10 C pz 197 -0.195279 8 C pz
252 -0.190223 10 C s 129 0.170681 5 C pz
Vector 50 Occ=0.000000D+00 E=-4.521474D-02
MO Center= 6.8D-02, -5.1D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.279166 10 C pz 131 0.276101 5 C px
259 -0.272197 10 C pz 43 0.236646 2 N s
133 -0.236543 5 C pz 159 0.229112 6 C s
162 0.223040 6 C pz 127 0.221580 5 C px
311 -0.216964 12 N px 104 0.213753 4 C pz
Vector 51 Occ=0.000000D+00 E=-3.564762D-02
MO Center= 3.9D-01, 6.2D-01, 2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.382625 8 C s 101 1.054378 4 C s
159 -0.970037 6 C s 130 -0.888897 5 C s
102 0.720711 4 C px 259 -0.683322 10 C pz
256 -0.647221 10 C s 314 0.619113 12 N s
257 -0.469429 10 C px 178 0.454729 7 H s
Vector 52 Occ=0.000000D+00 E=-1.049581D-02
MO Center= 1.0D+00, 2.3D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.368244 15 H s 178 1.964795 7 H s
132 -1.758461 5 C py 43 -1.379733 2 N s
160 -1.043254 6 C px 104 -0.974362 4 C pz
103 0.939951 4 C py 162 -0.930179 6 C pz
102 -0.781811 4 C px 130 -0.691525 5 C s
Vector 53 Occ=0.000000D+00 E= 1.507822D-02
MO Center= 6.1D-01, 7.6D-01, 5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.511905 2 N s 101 -2.429184 4 C s
103 -2.417047 4 C py 314 2.190422 12 N s
178 2.113212 7 H s 130 -1.915608 5 C s
104 1.342177 4 C pz 285 -1.262744 11 C s
257 1.117549 10 C px 72 -1.109006 3 O s
Vector 54 Occ=0.000000D+00 E= 1.682716D-02
MO Center= 8.7D-01, 8.6D-01, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.318787 6 C s 101 -3.800069 4 C s
391 -2.956772 15 H s 178 2.835447 7 H s
103 -2.792288 4 C py 132 2.777939 5 C py
314 -2.114701 12 N s 160 -2.027666 6 C px
162 -1.900915 6 C pz 43 1.870528 2 N s
Vector 55 Occ=0.000000D+00 E= 2.616926D-02
MO Center= 6.4D-01, 1.1D+00, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -3.568910 15 H s 178 3.453955 7 H s
159 3.116892 6 C s 132 2.687491 5 C py
256 -2.535702 10 C s 257 -2.374358 10 C px
198 2.340073 8 C s 160 -2.230510 6 C px
43 -1.528554 2 N s 161 -1.502362 6 C py
Vector 56 Occ=0.000000D+00 E= 3.848739D-02
MO Center= 3.4D-01, 8.4D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.565112 5 C pz 161 -1.415466 6 C py
101 1.296288 4 C s 199 -1.297270 8 C px
256 -1.236842 10 C s 257 -1.158288 10 C px
198 1.096141 8 C s 14 0.950804 1 O s
72 0.844942 3 O s 372 -0.781092 14 O s
Vector 57 Occ=0.000000D+00 E= 5.408170D-02
MO Center= 3.7D-02, -2.2D-01, 3.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.089691 8 C s 130 -9.018350 5 C s
258 -4.759452 10 C py 256 -3.505007 10 C s
103 -3.403709 4 C py 104 3.330012 4 C pz
287 3.306861 11 C py 43 3.198007 2 N s
161 2.976591 6 C py 102 2.738695 4 C px
Vector 58 Occ=0.000000D+00 E= 5.524203D-02
MO Center= -6.1D-01, 2.2D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.168746 6 C s 178 -2.400519 7 H s
43 -2.201724 2 N s 14 2.000705 1 O s
101 -1.958073 4 C s 391 1.940870 15 H s
161 1.644296 6 C py 314 -1.593199 12 N s
199 1.574912 8 C px 131 -1.547419 5 C px
Vector 59 Occ=0.000000D+00 E= 6.500770D-02
MO Center= 1.5D+00, 3.3D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.571811 4 C s 159 -10.159521 6 C s
198 7.693619 8 C s 133 4.051793 5 C pz
104 3.871960 4 C pz 131 3.845694 5 C px
199 -3.630935 8 C px 102 3.523559 4 C px
314 -3.174620 12 N s 130 -3.132055 5 C s
Vector 60 Occ=0.000000D+00 E= 7.122483D-02
MO Center= 3.7D-01, 4.3D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.368260 8 C s 256 -7.315518 10 C s
130 -6.852668 5 C s 259 -5.006771 10 C pz
257 -4.449080 10 C px 287 3.774546 11 C py
101 3.473042 4 C s 199 -2.801786 8 C px
285 -2.568309 11 C s 102 2.500486 4 C px
Vector 61 Occ=0.000000D+00 E= 7.935673D-02
MO Center= 4.5D-01, 6.4D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.455581 6 C s 43 3.250963 2 N s
256 2.792643 10 C s 161 2.369746 6 C py
201 2.333964 8 C pz 200 2.103291 8 C py
257 2.072484 10 C px 102 2.057777 4 C px
72 -1.832514 3 O s 14 -1.789905 1 O s
Vector 62 Occ=0.000000D+00 E= 9.867672D-02
MO Center= 1.8D-01, 1.1D+00, 5.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.308533 6 C s 132 6.379949 5 C py
391 -5.953782 15 H s 257 -4.656516 10 C px
314 -4.365773 12 N s 287 3.749578 11 C py
201 -3.211817 8 C pz 160 2.992605 6 C px
199 -2.990948 8 C px 286 2.949438 11 C px
Vector 63 Occ=0.000000D+00 E= 1.003089D-01
MO Center= 9.5D-01, 1.0D+00, 6.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.273511 6 C s 256 -8.065191 10 C s
200 -6.356132 8 C py 257 -5.976014 10 C px
178 5.215719 7 H s 104 -4.118332 4 C pz
259 -4.106202 10 C pz 43 -3.934871 2 N s
162 -3.822942 6 C pz 287 3.637963 11 C py
Vector 64 Occ=0.000000D+00 E= 1.030355D-01
MO Center= 1.0D+00, 6.8D-01, 7.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.652877 4 C s 178 -3.359219 7 H s
198 3.284515 8 C s 133 2.992389 5 C pz
131 2.768123 5 C px 200 -2.673263 8 C py
391 -2.421924 15 H s 287 2.045370 11 C py
227 -1.935952 9 O s 259 1.710140 10 C pz
Vector 65 Occ=0.000000D+00 E= 1.124817D-01
MO Center= -9.8D-02, -4.3D-01, 8.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.652225 6 C s 101 -8.350400 4 C s
198 -7.045661 8 C s 103 -5.072451 4 C py
43 4.601230 2 N s 102 -3.870971 4 C px
130 3.860838 5 C s 200 -3.605732 8 C py
372 3.251899 14 O s 133 -3.142991 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.192951D-01
MO Center= 6.0D-01, 5.6D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.510529 8 C s 256 -11.421932 10 C s
259 -8.494152 10 C pz 314 7.560634 12 N s
257 -6.973866 10 C px 133 5.550948 5 C pz
162 -5.272145 6 C pz 287 5.173159 11 C py
199 -5.142382 8 C px 200 -5.117956 8 C py
Vector 67 Occ=0.000000D+00 E= 1.220901D-01
MO Center= 3.5D-01, 4.0D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.115702 10 C px 256 3.945085 10 C s
178 -3.802588 7 H s 132 -3.533686 5 C py
259 3.525027 10 C pz 200 3.000339 8 C py
314 -3.004292 12 N s 161 2.960991 6 C py
288 -2.817793 11 C pz 343 2.653544 13 O s
Vector 68 Occ=0.000000D+00 E= 1.248296D-01
MO Center= 3.2D-02, 4.0D-01, 2.0D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.293796 4 C s 198 8.958632 8 C s
256 -7.915426 10 C s 259 -7.131569 10 C pz
103 5.156774 4 C py 102 5.113694 4 C px
131 4.961368 5 C px 200 -4.499493 8 C py
130 -4.155864 5 C s 257 -4.046748 10 C px
Vector 69 Occ=0.000000D+00 E= 1.300241D-01
MO Center= 3.8D-01, 4.2D-01, 6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -18.027642 8 C s 159 17.259254 6 C s
101 -14.815172 4 C s 130 12.789443 5 C s
103 -8.761078 4 C py 43 8.595118 2 N s
314 -7.021174 12 N s 258 -5.163878 10 C py
133 -4.575806 5 C pz 131 -4.360651 5 C px
Vector 70 Occ=0.000000D+00 E= 1.332728D-01
MO Center= 8.4D-01, 1.7D+00, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.906463 6 C s 132 11.860951 5 C py
101 -10.295389 4 C s 391 -9.202796 15 H s
160 -8.788890 6 C px 178 8.114296 7 H s
102 -5.767399 4 C px 256 -5.525200 10 C s
198 5.322405 8 C s 257 -5.204788 10 C px
Vector 71 Occ=0.000000D+00 E= 1.347949D-01
MO Center= 2.3D-01, 4.0D-02, 3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 6.101691 6 C py 130 -4.691026 5 C s
198 4.661346 8 C s 43 4.368496 2 N s
160 -3.502822 6 C px 201 3.502362 8 C pz
199 3.482603 8 C px 286 3.285034 11 C px
101 -3.098415 4 C s 72 -2.992872 3 O s
Vector 72 Occ=0.000000D+00 E= 1.456245D-01
MO Center= 1.5D-01, 2.3D-01, 7.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.490810 6 C s 256 -15.310389 10 C s
101 -14.431363 4 C s 198 8.107707 8 C s
314 6.950744 12 N s 257 -6.784044 10 C px
200 -6.575004 8 C py 130 -5.986728 5 C s
131 -5.406562 5 C px 285 -4.927241 11 C s
Vector 73 Occ=0.000000D+00 E= 1.545547D-01
MO Center= 2.2D-01, 6.5D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.217380 6 C s 256 -16.869219 10 C s
198 15.380492 8 C s 200 -10.881234 8 C py
257 -9.197023 10 C px 199 -8.783899 8 C px
130 -7.292240 5 C s 201 -6.700957 8 C pz
131 -5.665461 5 C px 101 -5.124514 4 C s
Vector 74 Occ=0.000000D+00 E= 1.603927D-01
MO Center= 2.6D-01, 4.3D-01, -4.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.353214 6 C s 200 -9.995661 8 C py
256 -9.273786 10 C s 257 -8.880064 10 C px
201 -7.596897 8 C pz 72 5.999236 3 O s
45 -5.312688 2 N py 161 -5.251410 6 C py
104 5.025021 4 C pz 130 4.120153 5 C s
Vector 75 Occ=0.000000D+00 E= 1.645797D-01
MO Center= 1.8D-02, -3.7D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.522433 10 C s 159 -9.915559 6 C s
198 -9.088759 8 C s 199 8.632662 8 C px
200 8.323954 8 C py 43 -7.160034 2 N s
314 -6.916251 12 N s 285 6.186004 11 C s
372 5.615918 14 O s 161 5.367228 6 C py
Vector 76 Occ=0.000000D+00 E= 1.696317D-01
MO Center= -2.0D-01, 5.5D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.342599 4 C s 43 19.078091 2 N s
257 17.391142 10 C px 103 -17.056611 4 C py
198 -15.563055 8 C s 256 13.578907 10 C s
259 11.272581 10 C pz 133 -10.900040 5 C pz
131 -10.286664 5 C px 200 9.446633 8 C py
Vector 77 Occ=0.000000D+00 E= 1.759724D-01
MO Center= -1.5D-01, -1.3D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.195025 6 C s 101 -17.885715 4 C s
104 -12.626419 4 C pz 314 -12.549597 12 N s
131 -12.370377 5 C px 43 -9.680302 2 N s
133 -8.960501 5 C pz 160 -7.898225 6 C px
161 7.189863 6 C py 258 -6.170346 10 C py
Vector 78 Occ=0.000000D+00 E= 1.833009D-01
MO Center= -3.6D-01, -7.1D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 49.203611 8 C s 130 -33.856880 5 C s
256 -18.024774 10 C s 257 -12.787196 10 C px
104 12.526791 4 C pz 43 12.004603 2 N s
259 -11.308466 10 C pz 101 9.554808 4 C s
285 -8.463397 11 C s 287 8.505614 11 C py
Vector 79 Occ=0.000000D+00 E= 1.867783D-01
MO Center= 1.5D-01, -5.6D-02, -2.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.212944 8 C s 130 -23.869262 5 C s
314 -15.749712 12 N s 101 13.855869 4 C s
258 -13.433928 10 C py 159 -12.498685 6 C s
287 9.829995 11 C py 257 -8.099872 10 C px
104 6.775094 4 C pz 343 6.420065 13 O s
Vector 80 Occ=0.000000D+00 E= 1.925988D-01
MO Center= 3.5D-01, 2.8D-01, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 63.832660 6 C s 101 -48.837344 4 C s
131 -24.595870 5 C px 103 -20.325332 4 C py
104 -19.789565 4 C pz 133 -16.381399 5 C pz
161 15.430942 6 C py 160 -14.867012 6 C px
256 -14.152483 10 C s 130 -14.010929 5 C s
Vector 81 Occ=0.000000D+00 E= 1.991254D-01
MO Center= 2.8D-02, 3.9D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.879565 8 C s 130 -20.422376 5 C s
161 18.536813 6 C py 101 -15.487856 4 C s
159 14.755266 6 C s 133 -13.817047 5 C pz
131 -13.693142 5 C px 160 -10.436688 6 C px
200 9.173796 8 C py 103 -7.511638 4 C py
Vector 82 Occ=0.000000D+00 E= 2.005841D-01
MO Center= 1.2D-01, 5.7D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 38.210522 6 C s 198 29.300170 8 C s
130 -18.350687 5 C s 101 -16.782624 4 C s
256 -16.398584 10 C s 257 -14.004232 10 C px
131 -12.873703 5 C px 161 9.431813 6 C py
133 -9.184312 5 C pz 259 -8.902956 10 C pz
Vector 83 Occ=0.000000D+00 E= 2.058152D-01
MO Center= 9.4D-01, 2.4D-02, 4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 39.909304 6 C py 198 30.898591 8 C s
130 -30.672146 5 C s 200 28.161164 8 C py
256 27.341800 10 C s 257 22.260084 10 C px
131 -19.392743 5 C px 159 -17.876637 6 C s
133 -17.501608 5 C pz 160 -17.475642 6 C px
Vector 84 Occ=0.000000D+00 E= 2.098794D-01
MO Center= -7.5D-01, 3.6D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.863679 8 C s 130 -18.013796 5 C s
161 14.709501 6 C py 131 -10.836522 5 C px
43 10.717990 2 N s 200 7.825540 8 C py
101 -7.224162 4 C s 201 6.594170 8 C pz
259 -6.227346 10 C pz 160 -5.568654 6 C px
Vector 85 Occ=0.000000D+00 E= 2.208902D-01
MO Center= 5.4D-02, -9.3D-01, 9.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 21.405546 10 C s 257 16.337484 10 C px
259 13.564082 10 C pz 314 -11.827051 12 N s
161 11.600272 6 C py 200 10.853953 8 C py
103 -8.504887 4 C py 343 8.087482 13 O s
315 -7.625033 12 N px 198 -7.091520 8 C s
Vector 86 Occ=0.000000D+00 E= 2.336312D-01
MO Center= -2.3D-01, -1.5D-02, 5.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 36.824984 6 C s 101 -21.389594 4 C s
256 -14.069146 10 C s 198 -13.048148 8 C s
130 11.012162 5 C s 257 -9.978137 10 C px
200 -9.829117 8 C py 161 -9.557909 6 C py
102 -8.870518 4 C px 104 -8.077182 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.445864D-01
MO Center= -6.6D-01, 4.3D-01, -1.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 18.583383 10 C s 161 16.753359 6 C py
131 -13.118323 5 C px 133 -13.133267 5 C pz
257 12.696360 10 C px 287 -12.539540 11 C py
200 12.116883 8 C py 101 -11.541297 4 C s
314 -10.608511 12 N s 199 7.746589 8 C px
Vector 88 Occ=0.000000D+00 E= 2.460820D-01
MO Center= 8.8D-03, 1.0D+00, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -34.593569 6 C s 101 33.556092 4 C s
43 -16.535360 2 N s 131 14.232668 5 C px
133 13.570896 5 C pz 103 11.572491 4 C py
161 -10.240069 6 C py 160 8.066948 6 C px
102 8.014876 4 C px 287 7.443871 11 C py
Vector 89 Occ=0.000000D+00 E= 2.516411D-01
MO Center= -2.2D-01, -1.2D-01, -8.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 40.235674 6 C s 256 -27.088665 10 C s
101 -17.967181 4 C s 198 17.700462 8 C s
257 -16.163080 10 C px 200 -11.698356 8 C py
287 9.699856 11 C py 130 -9.596289 5 C s
132 9.579182 5 C py 259 -8.478490 10 C pz
Vector 90 Occ=0.000000D+00 E= 2.587903D-01
MO Center= -2.4D-01, 1.2D+00, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.368528 12 N s 132 -10.059293 5 C py
256 -10.048961 10 C s 159 9.595172 6 C s
101 -8.467008 4 C s 391 7.972983 15 H s
43 6.900465 2 N s 198 -6.211751 8 C s
285 -6.063717 11 C s 259 -5.854104 10 C pz
Vector 91 Occ=0.000000D+00 E= 2.672506D-01
MO Center= 1.6D+00, -8.1D-01, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.448422 8 C s 159 16.221077 6 C s
130 -15.002654 5 C s 101 -11.971901 4 C s
161 10.338965 6 C py 131 -10.191414 5 C px
133 -6.844487 5 C pz 259 -6.565362 10 C pz
317 6.403645 12 N pz 256 -6.273240 10 C s
Vector 92 Occ=0.000000D+00 E= 2.761992D-01
MO Center= -3.3D-01, 4.3D-01, -4.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -18.273661 10 C px 256 -17.685680 10 C s
101 17.194065 4 C s 161 -16.044642 6 C py
200 -15.322999 8 C py 133 14.825098 5 C pz
103 12.941914 4 C py 131 12.520344 5 C px
259 -11.323654 10 C pz 199 -9.159493 8 C px
Vector 93 Occ=0.000000D+00 E= 2.833816D-01
MO Center= 5.0D-02, 5.6D-01, -1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.591324 10 C s 161 14.665950 6 C py
259 14.011686 10 C pz 314 -13.843558 12 N s
131 -12.004258 5 C px 103 -11.368487 4 C py
133 -9.818070 5 C pz 200 8.923365 8 C py
258 -8.360471 10 C py 285 7.564790 11 C s
Vector 94 Occ=0.000000D+00 E= 2.899408D-01
MO Center= 6.4D-01, -4.7D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 13.894930 8 C py 160 -11.967840 6 C px
103 -9.145974 4 C py 130 -7.844727 5 C s
258 -7.325339 10 C py 101 -7.093506 4 C s
257 6.695475 10 C px 256 6.633085 10 C s
43 6.395853 2 N s 132 6.046138 5 C py
Vector 95 Occ=0.000000D+00 E= 2.935207D-01
MO Center= -1.1D-01, 3.0D-01, 6.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 24.291646 6 C py 130 -16.319633 5 C s
133 -15.097014 5 C pz 256 14.493595 10 C s
200 14.331410 8 C py 198 13.339225 8 C s
131 -13.003470 5 C px 160 -11.429103 6 C px
257 10.592195 10 C px 101 -10.004521 4 C s
Vector 96 Occ=0.000000D+00 E= 2.967064D-01
MO Center= 3.8D-01, -2.3D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.042489 4 C pz 159 -8.685785 6 C s
101 5.825586 4 C s 43 5.132979 2 N s
257 5.028454 10 C px 162 4.971931 6 C pz
160 4.927115 6 C px 46 -4.660849 2 N pz
314 4.219841 12 N s 178 -4.087671 7 H s
Vector 97 Occ=0.000000D+00 E= 3.007297D-01
MO Center= -5.7D-02, 6.5D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.043121 12 N s 159 6.984144 6 C s
198 -6.819682 8 C s 287 6.277894 11 C py
256 -6.160272 10 C s 130 5.878703 5 C s
200 -4.994460 8 C py 101 -4.594307 4 C s
43 -4.477299 2 N s 103 -4.034347 4 C py
Vector 98 Occ=0.000000D+00 E= 3.056838D-01
MO Center= -7.1D-01, 5.1D-01, -6.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 27.512444 8 C s 101 23.216741 4 C s
159 -20.432716 6 C s 103 14.819755 4 C py
130 -14.053047 5 C s 102 11.341829 4 C px
45 -10.080588 2 N py 257 -8.800973 10 C px
72 8.163550 3 O s 44 -7.972323 2 N px
Vector 99 Occ=0.000000D+00 E= 3.112269D-01
MO Center= -1.5D-01, -3.4D-01, 4.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.447141 8 C s 130 -19.169654 5 C s
161 13.654136 6 C py 314 10.029245 12 N s
102 9.875941 4 C px 159 -8.734049 6 C s
43 -8.686205 2 N s 200 8.588324 8 C py
101 7.101491 4 C s 131 -7.086153 5 C px
Vector 100 Occ=0.000000D+00 E= 3.184490D-01
MO Center= 1.0D-01, 5.0D-02, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.185580 4 C s 159 -39.302255 6 C s
131 21.167158 5 C px 104 16.828214 4 C pz
161 -16.823502 6 C py 133 15.885072 5 C pz
103 11.613320 4 C py 160 10.430542 6 C px
287 8.517436 11 C py 257 -8.219510 10 C px
Vector 101 Occ=0.000000D+00 E= 3.275839D-01
MO Center= 5.8D-01, -6.8D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.391983 8 C s 159 27.266363 6 C s
130 -22.595208 5 C s 101 -16.158308 4 C s
256 -14.806059 10 C s 160 -12.925659 6 C px
161 11.524747 6 C py 131 -11.187505 5 C px
132 10.547659 5 C py 257 -9.223190 10 C px
Vector 102 Occ=0.000000D+00 E= 3.361820D-01
MO Center= 5.1D-01, -9.1D-02, -4.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.182856 6 C s 198 12.427806 8 C s
101 -12.352563 4 C s 130 -10.579910 5 C s
131 -10.548332 5 C px 161 8.078030 6 C py
103 -7.710930 4 C py 133 -6.618089 5 C pz
104 -6.460370 4 C pz 259 -6.157051 10 C pz
Vector 103 Occ=0.000000D+00 E= 3.389408D-01
MO Center= 2.3D-02, 7.8D-01, 5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.911576 6 C s 287 -8.291858 11 C py
45 -8.208332 2 N py 101 -8.106082 4 C s
288 6.887903 11 C pz 103 6.211449 4 C py
132 6.019606 5 C py 161 -5.909000 6 C py
130 5.736706 5 C s 259 -5.752384 10 C pz
Vector 104 Occ=0.000000D+00 E= 3.396375D-01
MO Center= 1.1D+00, -8.9D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.942475 6 C s 259 -8.177049 10 C pz
104 -7.984506 4 C pz 101 -7.794720 4 C s
288 7.817736 11 C pz 201 7.487009 8 C pz
317 6.187347 12 N pz 199 5.743089 8 C px
161 5.160965 6 C py 198 -5.073587 8 C s
Vector 105 Occ=0.000000D+00 E= 3.497145D-01
MO Center= -1.6D-01, -5.1D-01, 7.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 44.535282 6 C s 101 -25.509804 4 C s
256 -15.485644 10 C s 257 -15.389503 10 C px
103 -10.497633 4 C py 131 -10.453965 5 C px
132 10.223068 5 C py 102 -9.453854 4 C px
104 -9.264390 4 C pz 315 8.739989 12 N px
Vector 106 Occ=0.000000D+00 E= 3.562423D-01
MO Center= 1.6D-02, -1.7D+00, 5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.706002 6 C s 101 -17.918802 4 C s
257 -15.917577 10 C px 256 -14.295304 10 C s
198 13.968913 8 C s 104 -11.406019 4 C pz
130 -10.996023 5 C s 131 -8.315460 5 C px
259 -7.954408 10 C pz 288 7.956312 11 C pz
Vector 107 Occ=0.000000D+00 E= 3.624469D-01
MO Center= -4.4D-02, -6.6D-01, -7.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 32.205628 10 C s 257 25.440471 10 C px
200 21.291664 8 C py 259 20.051676 10 C pz
198 -19.333778 8 C s 103 -17.738526 4 C py
101 -14.219389 4 C s 161 14.027319 6 C py
199 13.379330 8 C px 201 10.999991 8 C pz
Vector 108 Occ=0.000000D+00 E= 3.769124D-01
MO Center= 1.8D-01, 7.2D-01, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.870386 2 N s 256 -13.920263 10 C s
101 11.774464 4 C s 257 -11.550436 10 C px
161 -11.347047 6 C py 200 -10.313629 8 C py
201 -7.843910 8 C pz 104 7.766206 4 C pz
133 7.731317 5 C pz 131 7.667525 5 C px
Vector 109 Occ=0.000000D+00 E= 3.807634D-01
MO Center= 2.0D-01, -9.6D-01, 3.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.684573 8 C s 101 21.067560 4 C s
256 -15.284317 10 C s 159 -13.148038 6 C s
130 -11.979574 5 C s 257 -11.836569 10 C px
104 11.732950 4 C pz 133 10.794616 5 C pz
131 9.643171 5 C px 102 9.009694 4 C px
Vector 110 Occ=0.000000D+00 E= 3.854070D-01
MO Center= -3.3D-02, -8.7D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -25.523391 12 N s 198 24.442246 8 C s
130 -17.551037 5 C s 43 17.436962 2 N s
200 15.759466 8 C py 372 11.135875 14 O s
258 -10.480530 10 C py 161 10.290557 6 C py
159 -9.993875 6 C s 132 9.439188 5 C py
Vector 111 Occ=0.000000D+00 E= 3.871231D-01
MO Center= -2.3D-01, -4.1D-01, -4.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.045952 4 C s 161 -13.281869 6 C py
131 11.600933 5 C px 133 10.562498 5 C pz
256 -10.430990 10 C s 200 -8.878654 8 C py
159 -8.643349 6 C s 103 7.602832 4 C py
199 -7.630644 8 C px 257 -7.431353 10 C px
Vector 112 Occ=0.000000D+00 E= 3.950934D-01
MO Center= 2.9D-01, -4.6D-02, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 22.974313 12 N s 198 20.368330 8 C s
130 -14.726733 5 C s 256 -11.566524 10 C s
259 -11.488171 10 C pz 343 -11.383825 13 O s
258 6.050615 10 C py 199 -5.565746 8 C px
317 5.232158 12 N pz 287 5.031805 11 C py
Vector 113 Occ=0.000000D+00 E= 4.021445D-01
MO Center= -3.4D-01, 8.3D-01, -3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.664611 2 N s 101 -14.433362 4 C s
14 -11.361830 1 O s 133 -9.027380 5 C pz
161 8.786938 6 C py 159 7.752871 6 C s
314 7.497098 12 N s 131 -7.419072 5 C px
287 -7.281298 11 C py 258 6.317605 10 C py
Vector 114 Occ=0.000000D+00 E= 4.163418D-01
MO Center= 1.4D-01, 6.5D-01, -1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 45.638577 6 C s 43 29.086157 2 N s
101 -28.291920 4 C s 256 -27.259242 10 C s
314 26.264252 12 N s 200 -14.667827 8 C py
72 -11.717759 3 O s 259 -11.364932 10 C pz
103 -10.051588 4 C py 257 -9.456987 10 C px
Vector 115 Occ=0.000000D+00 E= 4.274509D-01
MO Center= 3.2D-01, 5.6D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.683325 6 C s 256 -10.592508 10 C s
101 -8.931390 4 C s 194 -7.988267 8 C s
372 7.751920 14 O s 257 -7.713003 10 C px
200 -6.245651 8 C py 72 -4.950479 3 O s
315 4.716204 12 N px 343 -4.442579 13 O s
Vector 116 Occ=0.000000D+00 E= 4.326985D-01
MO Center= 1.6D-01, -4.5D-01, 7.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.791985 6 C s 101 -18.423207 4 C s
131 -11.554732 5 C px 281 -9.659450 11 C s
103 -8.587961 4 C py 133 -8.529752 5 C pz
256 -8.200016 10 C s 198 7.610421 8 C s
372 -7.445039 14 O s 161 6.755245 6 C py
Vector 117 Occ=0.000000D+00 E= 4.423645D-01
MO Center= 1.3D-01, 5.4D-01, 5.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.880785 6 C s 198 7.734719 8 C s
281 7.699363 11 C s 126 7.089228 5 C s
155 -5.850104 6 C s 101 -5.270251 4 C s
343 4.470908 13 O s 288 4.296729 11 C pz
104 -4.179882 4 C pz 259 -4.063121 10 C pz
Vector 118 Occ=0.000000D+00 E= 4.712540D-01
MO Center= 4.0D-01, 6.6D-01, 4.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.659744 2 N s 252 13.680324 10 C s
256 11.387025 10 C s 198 -10.977439 8 C s
97 -9.204766 4 C s 257 9.051010 10 C px
14 -8.090084 1 O s 200 8.030067 8 C py
199 7.177427 8 C px 126 -6.571254 5 C s
Vector 119 Occ=0.000000D+00 E= 4.840638D-01
MO Center= -4.5D-02, 1.1D+00, -2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.748460 3 O s 14 -13.711990 1 O s
45 -12.042093 2 N py 198 10.765049 8 C s
101 9.897226 4 C s 103 9.283472 4 C py
314 -9.013990 12 N s 257 -8.596960 10 C px
46 -7.743955 2 N pz 252 -7.330491 10 C s
Vector 120 Occ=0.000000D+00 E= 4.891587D-01
MO Center= -1.6D-01, -2.7D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 18.253577 13 O s 159 -14.396079 6 C s
72 12.342198 3 O s 314 -12.201835 12 N s
317 -10.591238 12 N pz 372 -10.583737 14 O s
315 -10.230799 12 N px 43 -9.639042 2 N s
101 8.363670 4 C s 256 8.072434 10 C s
Vector 121 Occ=0.000000D+00 E= 5.010699D-01
MO Center= -2.1D-02, 6.9D-01, 4.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.278621 3 O s 45 -13.745972 2 N py
343 -13.554791 13 O s 103 13.165336 4 C py
14 -12.028014 1 O s 101 9.927176 4 C s
259 -9.563239 10 C pz 372 9.484847 14 O s
256 -9.404758 10 C s 317 8.867202 12 N pz
Vector 122 Occ=0.000000D+00 E= 5.042141D-01
MO Center= 2.0D-01, -8.1D-02, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.712146 6 C s 161 -8.284174 6 C py
198 -8.118416 8 C s 314 8.015626 12 N s
256 -7.951343 10 C s 372 -7.813398 14 O s
101 -6.300283 4 C s 43 5.789499 2 N s
200 -5.466807 8 C py 72 -5.219087 3 O s
Vector 123 Occ=0.000000D+00 E= 5.143861D-01
MO Center= -4.5D-01, -3.2D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.813907 6 C s 198 16.516380 8 C s
372 15.900667 14 O s 130 -13.997256 5 C s
101 -13.059690 4 C s 256 -11.450454 10 C s
131 -9.872427 5 C px 257 -9.303254 10 C px
314 -9.177206 12 N s 317 9.199589 12 N pz
Vector 124 Occ=0.000000D+00 E= 5.172652D-01
MO Center= 2.4D-01, 8.6D-01, 3.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.803055 6 C s 103 11.140709 4 C py
72 10.932280 3 O s 45 -9.984556 2 N py
101 9.761426 4 C s 343 -9.090157 13 O s
314 8.110945 12 N s 198 7.903337 8 C s
259 -7.788941 10 C pz 14 -7.698497 1 O s
Vector 125 Occ=0.000000D+00 E= 5.378220D-01
MO Center= -4.2D-03, 2.4D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.611455 10 C s 257 18.319908 10 C px
198 -16.915772 8 C s 159 -13.864916 6 C s
259 12.801264 10 C pz 343 10.669484 13 O s
126 -10.081454 5 C s 200 9.926326 8 C py
161 9.517874 6 C py 281 8.211144 11 C s
Vector 126 Occ=0.000000D+00 E= 5.406251D-01
MO Center= -2.9D-01, 9.9D-02, -1.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.245001 8 C s 159 -14.753721 6 C s
130 -12.828502 5 C s 14 -11.602734 1 O s
101 11.110054 4 C s 45 -10.267744 2 N py
281 9.649965 11 C s 155 9.519422 6 C s
43 9.006723 2 N s 72 7.597724 3 O s
Vector 127 Occ=0.000000D+00 E= 5.448262D-01
MO Center= 2.0D-01, 3.0D-01, 1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.783090 2 N s 72 -8.983287 3 O s
198 -8.638548 8 C s 103 -7.043994 4 C py
101 -6.446395 4 C s 372 -6.399627 14 O s
314 6.137871 12 N s 159 5.887318 6 C s
252 -5.586047 10 C s 130 5.500367 5 C s
Vector 128 Occ=0.000000D+00 E= 5.563091D-01
MO Center= 3.4D-01, 4.7D-01, 2.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.978927 6 C s 97 11.606816 4 C s
43 -9.925340 2 N s 256 -8.928644 10 C s
161 -8.577175 6 C py 126 -8.445350 5 C s
372 8.334281 14 O s 257 -8.267360 10 C px
252 7.916001 10 C s 200 -6.542209 8 C py
Vector 129 Occ=0.000000D+00 E= 5.590572D-01
MO Center= -3.4D-01, -4.4D-02, -4.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 26.408090 8 C s 130 -21.490654 5 C s
43 14.119100 2 N s 161 13.242598 6 C py
343 -10.513251 13 O s 372 9.558491 14 O s
14 -9.262691 1 O s 317 9.234673 12 N pz
200 9.121699 8 C py 131 -7.476816 5 C px
Vector 130 Occ=0.000000D+00 E= 5.714246D-01
MO Center= 5.5D-01, 8.9D-01, 7.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.484253 10 C s 161 9.390944 6 C py
257 7.705032 10 C px 200 7.534026 8 C py
259 6.727627 10 C pz 199 6.495348 8 C px
133 -6.416732 5 C pz 287 -6.152486 11 C py
159 -5.607405 6 C s 160 -5.207052 6 C px
Vector 131 Occ=0.000000D+00 E= 5.875457D-01
MO Center= -1.9D-01, 8.0D-01, 2.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.249629 6 C s 43 11.899165 2 N s
256 -8.281933 10 C s 97 -6.862416 4 C s
103 -6.438949 4 C py 132 6.417915 5 C py
14 -6.130286 1 O s 257 -5.728366 10 C px
252 -5.055614 10 C s 101 -5.013654 4 C s
Vector 132 Occ=0.000000D+00 E= 5.927273D-01
MO Center= 8.0D-01, 1.2D-01, 4.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.583925 6 C s 101 -7.845946 4 C s
256 -6.557872 10 C s 200 -5.282475 8 C py
343 4.700418 13 O s 372 -3.928177 14 O s
162 -3.759269 6 C pz 315 -3.528501 12 N px
390 3.068465 15 H s 104 -2.911649 4 C pz
Vector 133 Occ=0.000000D+00 E= 6.053318D-01
MO Center= 4.1D-01, 4.2D-01, 6.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.461978 12 N s 194 9.366997 8 C s
132 -8.189287 5 C py 343 -8.170646 13 O s
126 -7.763844 5 C s 72 7.432652 3 O s
258 7.230929 10 C py 155 -6.925412 6 C s
159 -6.352201 6 C s 198 -6.335268 8 C s
Vector 134 Occ=0.000000D+00 E= 6.183841D-01
MO Center= 4.7D-01, 1.3D-01, 2.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.967034 6 C s 101 -10.936537 4 C s
194 10.959245 8 C s 314 10.651734 12 N s
43 10.305454 2 N s 256 -8.667517 10 C s
343 -6.299972 13 O s 155 -6.179011 6 C s
259 -6.058285 10 C pz 252 -5.539686 10 C s
Vector 135 Occ=0.000000D+00 E= 6.299536D-01
MO Center= 6.4D-01, 8.5D-01, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.477514 5 C s 314 -8.504383 12 N s
198 -7.963588 8 C s 160 5.850326 6 C px
343 5.661164 13 O s 259 4.390064 10 C pz
101 4.318159 4 C s 97 4.032025 4 C s
317 -3.887200 12 N pz 161 -3.866513 6 C py
Vector 136 Occ=0.000000D+00 E= 6.444419D-01
MO Center= 9.4D-01, 1.1D+00, 1.0D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.875678 6 C s 101 -16.395823 4 C s
132 10.439777 5 C py 160 -8.969469 6 C px
155 -8.652538 6 C s 162 -8.520691 6 C pz
256 -8.188642 10 C s 102 -7.843597 4 C px
103 -7.676487 4 C py 104 -7.355463 4 C pz
Vector 137 Occ=0.000000D+00 E= 6.556127D-01
MO Center= 1.3D-01, -1.3D-02, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 16.000965 12 N s 252 -8.971918 10 C s
256 -6.923445 10 C s 343 -6.718056 13 O s
132 -6.051275 5 C py 103 5.406686 4 C py
97 -4.921056 4 C s 131 4.317416 5 C px
254 4.055616 10 C py 259 -3.916278 10 C pz
Vector 138 Occ=0.000000D+00 E= 6.663404D-01
MO Center= 1.2D+00, 9.5D-02, 8.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.958988 8 C s 194 9.497085 8 C s
43 9.404880 2 N s 281 9.275366 11 C s
126 8.750583 5 C s 130 -7.926292 5 C s
159 -7.385215 6 C s 155 -6.775004 6 C s
101 6.422213 4 C s 227 -6.351928 9 O s
Vector 139 Occ=0.000000D+00 E= 6.747759D-01
MO Center= 1.9D-01, 9.5D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.906759 4 C s 198 16.694371 8 C s
43 -15.007621 2 N s 130 -10.264127 5 C s
281 -8.776484 11 C s 287 6.678276 11 C py
155 -5.665169 6 C s 314 5.456129 12 N s
14 5.003654 1 O s 283 -4.657236 11 C py
Vector 140 Occ=0.000000D+00 E= 6.963995D-01
MO Center= 3.2D-01, 2.3D-01, 5.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.954435 8 C s 252 -10.729206 10 C s
281 9.472138 11 C s 161 -8.899905 6 C py
126 -8.679453 5 C s 198 -7.691304 8 C s
131 6.336209 5 C px 130 6.217825 5 C s
101 6.082170 4 C s 256 -5.511854 10 C s
Vector 141 Occ=0.000000D+00 E= 7.115603D-01
MO Center= 6.4D-02, 6.3D-01, 3.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.116804 6 C s 101 -16.408589 4 C s
194 -10.810969 8 C s 131 -8.518247 5 C px
97 8.104493 4 C s 126 -7.724438 5 C s
130 -7.327251 5 C s 160 -7.182470 6 C px
161 6.929642 6 C py 133 -6.774214 5 C pz
Vector 142 Occ=0.000000D+00 E= 7.155359D-01
MO Center= 1.0D-01, -1.9D-02, 4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.246832 5 C s 97 -11.804974 4 C s
252 -11.652788 10 C s 155 -9.217104 6 C s
101 -8.803358 4 C s 161 7.847531 6 C py
281 7.673329 11 C s 194 7.454238 8 C s
256 6.779060 10 C s 131 -6.199067 5 C px
Vector 143 Occ=0.000000D+00 E= 7.279960D-01
MO Center= 3.1D-01, 2.1D-01, 2.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.734123 10 C s 256 14.761915 10 C s
281 -11.066573 11 C s 198 -10.892630 8 C s
314 -10.471114 12 N s 159 -9.705633 6 C s
257 7.172907 10 C px 155 -6.596844 6 C s
259 6.484605 10 C pz 196 6.313698 8 C py
Vector 144 Occ=0.000000D+00 E= 7.458302D-01
MO Center= -3.4D-01, -6.5D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.423648 10 C s 198 -12.745004 8 C s
97 11.442513 4 C s 310 9.969624 12 N s
159 -9.614704 6 C s 257 9.094734 10 C px
281 -8.793429 11 C s 259 7.921915 10 C pz
130 7.578163 5 C s 314 -6.732273 12 N s
Vector 145 Occ=0.000000D+00 E= 7.525955D-01
MO Center= 1.4D-01, 8.8D-01, 8.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.823424 6 C s 39 -9.710395 2 N s
101 -8.446488 4 C s 198 7.197438 8 C s
155 -6.874951 6 C s 126 6.614259 5 C s
281 6.449122 11 C s 130 -5.898282 5 C s
310 -5.700951 12 N s 131 -5.225057 5 C px
Vector 146 Occ=0.000000D+00 E= 7.760600D-01
MO Center= 1.4D-01, 7.4D-02, 3.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.908553 8 C s 314 5.537374 12 N s
281 -5.484046 11 C s 310 -5.117744 12 N s
39 -4.840523 2 N s 227 -4.297856 9 O s
126 3.713453 5 C s 256 -2.836018 10 C s
198 2.638151 8 C s 99 -2.623577 4 C py
Vector 147 Occ=0.000000D+00 E= 7.790142D-01
MO Center= 1.1D-02, 3.7D-01, 3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 23.777827 11 C s 97 -14.356672 4 C s
155 -9.326683 6 C s 252 -9.158763 10 C s
257 8.247896 10 C px 159 -6.940189 6 C s
256 6.901456 10 C s 99 6.860870 4 C py
43 6.044833 2 N s 194 5.607822 8 C s
Vector 148 Occ=0.000000D+00 E= 7.964510D-01
MO Center= -1.3D-01, 9.6D-03, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.080874 10 C s 283 12.919370 11 C py
99 9.934237 4 C py 198 8.754889 8 C s
97 -7.927607 4 C s 253 -6.782199 10 C px
257 -5.247676 10 C px 282 -5.218816 11 C px
126 -5.110424 5 C s 196 -4.897339 8 C py
Vector 149 Occ=0.000000D+00 E= 8.067560D-01
MO Center= 8.0D-01, -9.7D-03, 4.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.302203 6 C s 198 9.892769 8 C s
97 -9.342614 4 C s 253 -9.302094 10 C px
101 -8.960729 4 C s 283 8.847520 11 C py
130 -8.766512 5 C s 195 -6.919708 8 C px
161 6.883912 6 C py 281 6.559422 11 C s
Vector 150 Occ=0.000000D+00 E= 8.364133D-01
MO Center= -7.1D-01, 1.9D+00, -1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.539522 6 C s 198 -7.958783 8 C s
101 -7.737424 4 C s 102 -6.652536 4 C px
130 4.997296 5 C s 44 4.345658 2 N px
43 3.748568 2 N s 161 -3.300007 6 C py
286 2.480410 11 C px 283 2.423815 11 C py
Vector 151 Occ=0.000000D+00 E= 8.459886D-01
MO Center= 2.3D-01, -9.1D-01, 3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.049187 4 C s 198 10.106335 8 C s
256 -9.443453 10 C s 257 -8.209115 10 C px
103 7.735994 4 C py 314 6.446530 12 N s
131 6.279972 5 C px 133 5.984947 5 C pz
200 -5.766810 8 C py 161 -5.711450 6 C py
Vector 152 Occ=0.000000D+00 E= 8.512892D-01
MO Center= 1.6D-01, -1.0D+00, 2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.759592 6 C s 198 -8.221731 8 C s
101 -7.363285 4 C s 252 -6.087836 10 C s
130 5.935678 5 C s 254 -5.320645 10 C py
196 4.665103 8 C py 227 4.653587 9 O s
104 -4.581772 4 C pz 281 4.501225 11 C s
Vector 153 Occ=0.000000D+00 E= 8.787894D-01
MO Center= -2.4D-01, -5.5D-01, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.212772 4 C s 39 -6.416898 2 N s
310 6.259510 12 N s 159 6.177810 6 C s
252 -6.171859 10 C s 314 -5.914317 12 N s
254 4.402619 10 C py 312 4.294517 12 N py
101 -4.102702 4 C s 281 -4.053218 11 C s
Vector 154 Occ=0.000000D+00 E= 8.836108D-01
MO Center= -5.1D-01, 1.2D+00, -6.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.185304 6 C s 43 14.346472 2 N s
101 -10.787018 4 C s 97 9.947459 4 C s
314 8.161526 12 N s 256 -7.619462 10 C s
14 -5.637093 1 O s 281 -5.395399 11 C s
126 -4.537376 5 C s 252 4.484997 10 C s
Vector 155 Occ=0.000000D+00 E= 8.938548D-01
MO Center= 3.8D-01, 1.1D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.404150 11 C s 97 -9.602422 4 C s
126 9.568823 5 C s 159 -9.361074 6 C s
314 -8.115702 12 N s 101 7.822273 4 C s
194 7.709171 8 C s 155 -7.422496 6 C s
160 4.458287 6 C px 128 -4.374620 5 C py
Vector 156 Occ=0.000000D+00 E= 9.054778D-01
MO Center= 2.5D-01, -2.4D-01, 3.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.851297 12 N s 155 -5.774270 6 C s
159 5.788182 6 C s 126 5.549429 5 C s
196 4.753431 8 C py 256 -4.383011 10 C s
39 -4.334936 2 N s 223 4.070058 9 O s
372 -3.766726 14 O s 343 -3.386243 13 O s
Vector 157 Occ=0.000000D+00 E= 9.414080D-01
MO Center= 2.1D-01, 6.9D-01, 4.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.326502 4 C s 39 -7.618731 2 N s
252 -6.432891 10 C s 283 -6.076087 11 C py
281 -5.621580 11 C s 310 5.431789 12 N s
43 -4.544246 2 N s 100 -3.898219 4 C pz
101 -3.259465 4 C s 129 2.773487 5 C pz
Vector 158 Occ=0.000000D+00 E= 9.590158D-01
MO Center= 5.2D-01, -2.2D-01, 6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 19.001445 6 C s 126 -17.245860 5 C s
252 17.025184 10 C s 281 -15.594028 11 C s
194 -9.998748 8 C s 97 9.640493 4 C s
128 7.720879 5 C py 156 -7.423316 6 C px
195 6.066400 8 C px 254 5.793928 10 C py
Vector 159 Occ=0.000000D+00 E= 9.743008D-01
MO Center= 3.6D-01, 8.6D-01, 1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.958123 10 C s 155 5.846434 6 C s
126 -4.853491 5 C s 283 4.080535 11 C py
196 -3.649785 8 C py 72 -3.277568 3 O s
310 -3.166356 12 N s 194 -3.048115 8 C s
253 -2.933930 10 C px 257 2.857512 10 C px
Vector 160 Occ=0.000000D+00 E= 9.807980D-01
MO Center= 1.9D-01, -2.3D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -15.702287 11 C s 155 14.310490 6 C s
126 -11.832461 5 C s 252 11.395204 10 C s
39 9.354935 2 N s 254 8.440027 10 C py
159 8.062040 6 C s 194 -8.033359 8 C s
100 6.813882 4 C pz 128 6.807774 5 C py
Vector 161 Occ=0.000000D+00 E= 9.931036D-01
MO Center= 1.2D-01, 6.7D-01, 2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.440331 6 C s 198 4.302010 8 C s
256 -4.172336 10 C s 155 4.072217 6 C s
253 -3.941308 10 C px 97 3.657899 4 C s
310 3.608801 12 N s 259 -3.100416 10 C pz
195 -3.066532 8 C px 343 -3.025618 13 O s
Vector 162 Occ=0.000000D+00 E= 1.034212D+00
MO Center= 3.8D-02, 7.1D-01, -2.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.609382 4 C pz 68 3.117549 3 O s
43 3.057821 2 N s 99 -2.875781 4 C py
281 -2.825541 11 C s 252 -2.740253 10 C s
41 -2.715201 2 N py 10 2.660469 1 O s
314 2.400790 12 N s 42 2.374532 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.044989D+00
MO Center= -5.4D-02, -1.7D+00, 6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.583029 12 N s 343 -5.211687 13 O s
281 4.324064 11 C s 126 4.012626 5 C s
372 -3.078153 14 O s 254 -2.770981 10 C py
312 -2.608662 12 N py 159 -2.579483 6 C s
342 2.562550 13 O pz 194 2.334136 8 C s
Vector 164 Occ=0.000000D+00 E= 1.055104D+00
MO Center= 3.5D-01, 2.5D-01, 1.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.540400 5 C s 155 -5.053231 6 C s
252 -4.845364 10 C s 198 -3.828320 8 C s
227 3.571388 9 O s 195 -3.424808 8 C px
100 -3.405375 4 C pz 156 2.789151 6 C px
256 2.667012 10 C s 223 2.561561 9 O s
Vector 165 Occ=0.000000D+00 E= 1.060004D+00
MO Center= -5.7D-01, 3.0D-01, -6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.459609 6 C s 256 -6.501191 10 C s
281 5.674768 11 C s 257 -5.064225 10 C px
200 -4.771194 8 C py 252 -3.882090 10 C s
198 3.715011 8 C s 101 -3.592641 4 C s
254 -3.462344 10 C py 43 -3.125689 2 N s
Vector 166 Occ=0.000000D+00 E= 1.070350D+00
MO Center= -3.1D-01, 7.2D-01, -5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.025780 10 C s 198 6.473001 8 C s
159 -5.599639 6 C s 101 5.168613 4 C s
194 5.150333 8 C s 253 -4.403878 10 C px
130 -4.101752 5 C s 97 -4.076844 4 C s
283 3.985620 11 C py 281 -3.630875 11 C s
Vector 167 Occ=0.000000D+00 E= 1.076666D+00
MO Center= -3.4D-01, 1.5D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.761331 4 C s 159 -12.031080 6 C s
133 9.010522 5 C pz 131 8.890214 5 C px
103 8.705938 4 C py 161 -8.632652 6 C py
281 -8.212928 11 C s 256 -7.771921 10 C s
252 7.454145 10 C s 314 6.599677 12 N s
Vector 168 Occ=0.000000D+00 E= 1.083430D+00
MO Center= -1.9D-01, 7.9D-02, 2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.716277 2 N s 159 9.445291 6 C s
72 -7.868673 3 O s 101 -7.067097 4 C s
314 4.962012 12 N s 97 4.935285 4 C s
39 4.904504 2 N s 343 -4.835978 13 O s
99 -4.321962 4 C py 310 3.662302 12 N s
Vector 169 Occ=0.000000D+00 E= 1.085555D+00
MO Center= 3.1D-01, 1.9D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.163456 2 N s 101 -6.464587 4 C s
159 6.152884 6 C s 281 -6.130162 11 C s
99 -4.701238 4 C py 72 -4.551733 3 O s
43 4.069920 2 N s 372 -4.014508 14 O s
131 -3.876542 5 C px 194 3.659696 8 C s
Vector 170 Occ=0.000000D+00 E= 1.092721D+00
MO Center= 1.0D-01, 3.1D-01, -4.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.341337 4 C s 281 -8.315821 11 C s
126 -7.064377 5 C s 159 -5.056093 6 C s
101 4.892894 4 C s 99 -4.511857 4 C py
155 4.117769 6 C s 43 -4.095463 2 N s
128 3.967981 5 C py 14 3.048860 1 O s
Vector 171 Occ=0.000000D+00 E= 1.098763D+00
MO Center= 4.1D-01, -2.8D-01, -7.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.116724 10 C s 97 5.964751 4 C s
257 5.551725 10 C px 199 4.993165 8 C px
281 -4.977773 11 C s 161 4.924489 6 C py
259 4.621818 10 C pz 198 -4.466083 8 C s
99 -4.055094 4 C py 101 -3.751245 4 C s
Vector 172 Occ=0.000000D+00 E= 1.110661D+00
MO Center= 6.3D-01, -4.6D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.806675 8 C s 43 -8.718290 2 N s
14 7.090646 1 O s 252 -6.115596 10 C s
200 -6.012191 8 C py 198 -5.239202 8 C s
101 5.195586 4 C s 372 -5.086325 14 O s
103 4.639780 4 C py 130 4.551442 5 C s
Vector 173 Occ=0.000000D+00 E= 1.119445D+00
MO Center= -8.4D-01, 1.1D+00, -1.1D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.021985 6 C s 97 6.501810 4 C s
101 6.493325 4 C s 198 5.399436 8 C s
281 -5.355285 11 C s 314 4.254312 12 N s
104 4.104517 4 C pz 131 3.625278 5 C px
72 3.559961 3 O s 310 3.152815 12 N s
Vector 174 Occ=0.000000D+00 E= 1.120946D+00
MO Center= -1.9D-02, -7.4D-03, 7.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.898506 6 C s 97 10.368624 4 C s
194 -9.710026 8 C s 101 -8.117731 4 C s
198 7.839615 8 C s 252 7.483945 10 C s
126 -6.831909 5 C s 130 -4.710326 5 C s
256 -4.531894 10 C s 131 -4.418704 5 C px
Vector 175 Occ=0.000000D+00 E= 1.132517D+00
MO Center= -2.5D-01, 2.6D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.444412 12 N s 126 -5.511044 5 C s
155 4.950779 6 C s 372 -4.809229 14 O s
194 -4.509959 8 C s 43 -4.388734 2 N s
343 -4.400868 13 O s 101 3.932240 4 C s
161 -3.903347 6 C py 159 -3.877024 6 C s
Vector 176 Occ=0.000000D+00 E= 1.144949D+00
MO Center= 6.5D-02, 7.8D-02, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.128500 8 C s 14 -9.651662 1 O s
194 8.120817 8 C s 281 7.764292 11 C s
343 -7.420386 13 O s 256 -6.510994 10 C s
97 -6.387239 4 C s 101 5.980030 4 C s
130 -5.692826 5 C s 372 5.086756 14 O s
Vector 177 Occ=0.000000D+00 E= 1.152170D+00
MO Center= 2.6D-01, -7.7D-01, 7.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.749039 5 C s 252 -8.091008 10 C s
72 4.694026 3 O s 101 -4.645775 4 C s
194 4.161750 8 C s 128 -3.974058 5 C py
159 3.763669 6 C s 14 -3.318139 1 O s
133 -2.998708 5 C pz 254 -2.746914 10 C py
Vector 178 Occ=0.000000D+00 E= 1.157864D+00
MO Center= -3.4D-01, -5.1D-01, 6.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -9.483066 8 C s 372 -9.266503 14 O s
130 8.823104 5 C s 343 8.743502 13 O s
281 8.597859 11 C s 14 -7.321682 1 O s
161 -5.852257 6 C py 126 -5.627349 5 C s
315 -5.631918 12 N px 317 -5.628622 12 N pz
Vector 179 Occ=0.000000D+00 E= 1.163474D+00
MO Center= -2.4D-01, 5.5D-01, -2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.748304 6 C s 126 10.041613 5 C s
198 9.290677 8 C s 43 7.447865 2 N s
130 -6.954623 5 C s 281 -6.380867 11 C s
101 6.202848 4 C s 72 -5.986210 3 O s
97 -5.682187 4 C s 99 -4.830062 4 C py
Vector 180 Occ=0.000000D+00 E= 1.175586D+00
MO Center= -5.6D-02, -1.0D+00, 2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.691567 4 C s 159 -14.322178 6 C s
198 12.571085 8 C s 314 -12.548359 12 N s
252 -7.605965 10 C s 130 -6.649602 5 C s
343 6.420543 13 O s 43 -6.324353 2 N s
133 5.478606 5 C pz 281 4.861312 11 C s
Vector 181 Occ=0.000000D+00 E= 1.178387D+00
MO Center= -2.2D-01, 1.2D+00, -3.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.864529 2 N s 159 10.989429 6 C s
72 -9.336519 3 O s 101 -8.479451 4 C s
130 -7.629381 5 C s 126 -7.350754 5 C s
103 -7.287250 4 C py 194 -7.277424 8 C s
97 7.064786 4 C s 198 6.535296 8 C s
Vector 182 Occ=0.000000D+00 E= 1.189833D+00
MO Center= 4.4D-01, -8.9D-01, 3.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -7.473381 10 C s 257 -7.151081 10 C px
159 6.991354 6 C s 126 -5.391807 5 C s
198 4.942014 8 C s 201 -4.781945 8 C pz
14 -4.429777 1 O s 200 -4.396131 8 C py
45 -3.802013 2 N py 314 -3.645745 12 N s
Vector 183 Occ=0.000000D+00 E= 1.203518D+00
MO Center= 1.2D+00, -6.3D-01, 7.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.127654 6 C s 256 -14.485127 10 C s
200 -10.352085 8 C py 257 -9.247461 10 C px
201 -6.092119 8 C pz 199 -5.610412 8 C px
161 -5.389329 6 C py 101 -5.164203 4 C s
72 -4.946804 3 O s 155 -4.956665 6 C s
Vector 184 Occ=0.000000D+00 E= 1.208021D+00
MO Center= 7.7D-02, -4.2D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.622099 12 N s 252 11.316628 10 C s
256 -11.133233 10 C s 194 -8.636365 8 C s
200 -8.140893 8 C py 101 7.854546 4 C s
155 7.583238 6 C s 257 -7.189879 10 C px
368 6.801273 14 O s 103 6.727102 4 C py
Vector 185 Occ=0.000000D+00 E= 1.210553D+00
MO Center= 4.8D-01, 3.8D-02, 5.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.638659 8 C s 281 9.639133 11 C s
256 7.265926 10 C s 126 -6.800345 5 C s
198 -6.828398 8 C s 99 6.382314 4 C py
223 -6.040145 9 O s 257 5.657640 10 C px
97 -5.419457 4 C s 200 5.155861 8 C py
Vector 186 Occ=0.000000D+00 E= 1.217160D+00
MO Center= 2.3D-02, 6.3D-01, -9.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -10.592996 8 C s 97 10.105304 4 C s
155 8.434714 6 C s 256 6.583757 10 C s
159 -6.470968 6 C s 257 5.635853 10 C px
200 5.359142 8 C py 14 4.799306 1 O s
161 4.690362 6 C py 130 -4.213511 5 C s
Vector 187 Occ=0.000000D+00 E= 1.230803D+00
MO Center= 2.7D-02, 8.3D-01, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.685308 4 C s 159 8.557820 6 C s
198 8.123004 8 C s 281 -6.785556 11 C s
256 -6.294811 10 C s 126 5.906601 5 C s
283 -4.868024 11 C py 72 -4.475479 3 O s
130 -4.456275 5 C s 194 -4.201767 8 C s
Vector 188 Occ=0.000000D+00 E= 1.235818D+00
MO Center= 1.5D-01, -1.1D-01, 3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.692585 1 O s 45 6.047532 2 N py
198 -5.792265 8 C s 72 -5.428501 3 O s
314 -5.238730 12 N s 195 5.180533 8 C px
256 5.203074 10 C s 252 5.001450 10 C s
223 -4.756848 9 O s 155 4.720532 6 C s
Vector 189 Occ=0.000000D+00 E= 1.247448D+00
MO Center= -1.4D-01, 2.9D-02, 2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.573337 8 C s 159 -12.852507 6 C s
72 11.043222 3 O s 283 10.213217 11 C py
130 -10.025390 5 C s 314 -9.234651 12 N s
161 9.101424 6 C py 194 -8.949935 8 C s
14 -8.803733 1 O s 252 8.839656 10 C s
Vector 190 Occ=0.000000D+00 E= 1.260424D+00
MO Center= 8.5D-02, 5.1D-01, 4.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.069141 5 C s 155 -16.238219 6 C s
281 14.080294 11 C s 43 -12.617851 2 N s
252 -8.893110 10 C s 128 -5.765016 5 C py
14 5.678509 1 O s 198 4.548797 8 C s
194 4.154387 8 C s 72 4.031386 3 O s
Vector 191 Occ=0.000000D+00 E= 1.272140D+00
MO Center= 9.5D-03, 3.0D-01, 1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.150431 13 O s 194 -7.169525 8 C s
126 -6.942878 5 C s 198 -5.894623 8 C s
372 -5.894887 14 O s 14 5.851839 1 O s
155 5.832572 6 C s 43 -5.298586 2 N s
252 5.216877 10 C s 317 -4.698844 12 N pz
Vector 192 Occ=0.000000D+00 E= 1.282138D+00
MO Center= -7.8D-01, -8.3D-01, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.640007 14 O s 343 -13.159198 13 O s
317 10.620208 12 N pz 315 9.843448 12 N px
10 -9.554847 1 O s 159 8.866436 6 C s
259 -8.233542 10 C pz 368 -8.250572 14 O s
14 8.183949 1 O s 256 -7.871855 10 C s
Vector 193 Occ=0.000000D+00 E= 1.294220D+00
MO Center= -7.2D-02, 1.3D+00, -3.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 17.388089 10 C s 72 -13.135781 3 O s
45 9.037282 2 N py 68 8.859267 3 O s
14 7.849147 1 O s 103 -7.079606 4 C py
314 -6.925043 12 N s 343 6.899348 13 O s
97 6.442206 4 C s 281 -6.227246 11 C s
Vector 194 Occ=0.000000D+00 E= 1.297202D+00
MO Center= -1.1D-01, -7.1D-01, 1.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 11.900213 12 N s 43 9.374038 2 N s
159 7.294845 6 C s 343 -7.330554 13 O s
256 -6.123141 10 C s 339 5.923818 13 O s
101 -5.487542 4 C s 310 -4.810212 12 N s
68 4.555132 3 O s 259 -4.522510 10 C pz
Vector 195 Occ=0.000000D+00 E= 1.312086D+00
MO Center= 1.6D-01, -1.0D-01, 1.0D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 20.196226 11 C s 97 -16.965673 4 C s
252 -15.905003 10 C s 155 -13.332959 6 C s
72 -10.733577 3 O s 195 -10.521816 8 C px
126 10.343357 5 C s 314 9.161208 12 N s
223 9.019998 9 O s 343 -8.517263 13 O s
Vector 196 Occ=0.000000D+00 E= 1.323628D+00
MO Center= 1.3D-01, 4.5D-01, 3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.831783 6 C s 155 -8.518423 6 C s
101 -8.007532 4 C s 43 7.800110 2 N s
314 7.452613 12 N s 281 -6.597118 11 C s
72 -6.288749 3 O s 194 5.899933 8 C s
97 -5.672937 4 C s 256 -4.632797 10 C s
Vector 197 Occ=0.000000D+00 E= 1.334442D+00
MO Center= -1.5D-01, -5.6D-01, 1.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.024478 8 C s 126 13.646922 5 C s
97 -12.189943 4 C s 130 -11.913352 5 C s
252 10.899355 10 C s 372 10.682415 14 O s
43 10.151637 2 N s 256 -9.176889 10 C s
159 8.799332 6 C s 343 -8.628123 13 O s
Vector 198 Occ=0.000000D+00 E= 1.339516D+00
MO Center= 3.7D-01, 5.3D-01, 3.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.929732 11 C s 126 -7.901398 5 C s
194 -6.613443 8 C s 372 5.978586 14 O s
198 5.763446 8 C s 223 5.349450 9 O s
343 -4.447565 13 O s 317 4.099551 12 N pz
196 4.066843 8 C py 259 -4.033389 10 C pz
Vector 199 Occ=0.000000D+00 E= 1.344307D+00
MO Center= 2.0D-01, 5.1D-01, 2.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 11.719878 13 O s 256 10.820990 10 C s
72 -10.350049 3 O s 101 -9.701259 4 C s
103 -9.256919 4 C py 257 9.067000 10 C px
161 8.650753 6 C py 259 8.355266 10 C pz
194 -8.011775 8 C s 372 -7.753699 14 O s
Vector 200 Occ=0.000000D+00 E= 1.366063D+00
MO Center= 1.2D-02, 1.5D-01, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -20.894942 11 C s 97 19.556348 4 C s
314 9.167583 12 N s 99 -9.069684 4 C py
283 -7.129166 11 C py 343 -6.553954 13 O s
198 5.359051 8 C s 252 5.273227 10 C s
161 5.091040 6 C py 339 5.046938 13 O s
Vector 201 Occ=0.000000D+00 E= 1.376657D+00
MO Center= 1.4D-01, 4.5D-01, 1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.705991 6 C s 97 -9.595020 4 C s
101 7.153023 4 C s 159 -7.068742 6 C s
100 -5.848376 4 C pz 127 -5.607534 5 C px
129 -4.511754 5 C pz 314 -4.347992 12 N s
98 -4.242345 4 C px 194 -4.079339 8 C s
Vector 202 Occ=0.000000D+00 E= 1.384289D+00
MO Center= 5.5D-01, -4.2D-01, 3.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.507110 6 C s 97 12.406284 4 C s
126 -10.339166 5 C s 196 -7.158227 8 C py
43 -5.385327 2 N s 72 4.741845 3 O s
128 4.263445 5 C py 157 -4.237952 6 C py
259 -3.623907 10 C pz 158 -3.507553 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.405175D+00
MO Center= 9.2D-02, 5.0D-01, 7.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.609183 4 C s 281 -10.201024 11 C s
159 9.881353 6 C s 314 6.138634 12 N s
253 -5.987328 10 C px 283 5.990004 11 C py
157 -5.552660 6 C py 43 -5.498071 2 N s
256 -5.020312 10 C s 101 -4.980726 4 C s
Vector 204 Occ=0.000000D+00 E= 1.421413D+00
MO Center= 6.2D-01, 2.2D-01, 4.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.907293 6 C s 194 -11.353633 8 C s
196 -8.399887 8 C py 281 8.387506 11 C s
198 6.296075 8 C s 126 -6.031030 5 C s
43 5.877224 2 N s 223 -5.674681 9 O s
157 -5.437795 6 C py 256 -5.396937 10 C s
Vector 205 Occ=0.000000D+00 E= 1.448157D+00
MO Center= 3.1D-01, 1.5D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 24.480895 10 C s 281 -18.671705 11 C s
194 -13.604882 8 C s 97 10.955273 4 C s
126 -8.715818 5 C s 155 6.733920 6 C s
159 6.748990 6 C s 132 4.388770 5 C py
282 -4.166746 11 C px 310 -4.163529 12 N s
Vector 206 Occ=0.000000D+00 E= 1.462933D+00
MO Center= 2.0D-01, 4.1D-01, 2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.707083 6 C s 97 11.395462 4 C s
159 -8.189174 6 C s 281 -7.111758 11 C s
101 6.785150 4 C s 126 -6.140754 5 C s
314 -5.343052 12 N s 310 4.627913 12 N s
252 3.878377 10 C s 39 -3.823616 2 N s
Vector 207 Occ=0.000000D+00 E= 1.474306D+00
MO Center= -4.5D-01, 5.8D-01, -6.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.624602 6 C s 97 7.959693 4 C s
101 -7.718020 4 C s 39 -5.907460 2 N s
314 -5.583845 12 N s 343 4.974898 13 O s
103 -4.829879 4 C py 194 -4.350124 8 C s
281 -4.190455 11 C s 131 -3.791639 5 C px
Vector 208 Occ=0.000000D+00 E= 1.490847D+00
MO Center= 1.6D-01, 5.9D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -18.197714 11 C s 97 17.097096 4 C s
252 14.969813 10 C s 155 14.309420 6 C s
126 -12.985821 5 C s 194 -11.316683 8 C s
43 -7.439654 2 N s 99 -5.753936 4 C py
195 5.484375 8 C px 223 -5.373260 9 O s
Vector 209 Occ=0.000000D+00 E= 1.499026D+00
MO Center= 3.4D-02, 6.9D-01, 1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 6.675765 11 C py 99 6.190688 4 C py
97 -6.026887 4 C s 253 -4.324709 10 C px
252 4.253936 10 C s 126 -4.219134 5 C s
161 4.219120 6 C py 132 -3.883968 5 C py
310 -3.691187 12 N s 156 3.200468 6 C px
Vector 210 Occ=0.000000D+00 E= 1.511850D+00
MO Center= -5.4D-01, 4.7D-01, -5.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 14.652229 11 C s 97 -7.318714 4 C s
252 -6.628038 10 C s 99 3.693300 4 C py
198 3.313211 8 C s 130 -2.931113 5 C s
43 2.906993 2 N s 39 2.835713 2 N s
100 2.827922 4 C pz 157 -2.479319 6 C py
Vector 211 Occ=0.000000D+00 E= 1.527347D+00
MO Center= -2.2D-02, 6.4D-02, 6.1D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.029318 5 C s 155 -7.991846 6 C s
97 -6.318369 4 C s 223 6.143897 9 O s
198 5.916224 8 C s 195 -3.995970 8 C px
130 -3.928088 5 C s 132 3.531562 5 C py
43 3.306735 2 N s 103 -3.139857 4 C py
Vector 212 Occ=0.000000D+00 E= 1.547008D+00
MO Center= -2.8D-01, -8.7D-01, 2.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.397299 4 C s 159 -9.027988 6 C s
283 -8.995593 11 C py 155 7.241604 6 C s
99 -6.322443 4 C py 198 -5.953651 8 C s
39 -5.147845 2 N s 100 -4.862538 4 C pz
253 4.845049 10 C px 101 4.771206 4 C s
Vector 213 Occ=0.000000D+00 E= 1.579527D+00
MO Center= 4.8D-01, 7.1D-01, 6.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.173824 5 C s 198 6.300954 8 C s
314 -3.811395 12 N s 101 3.334448 4 C s
281 3.095882 11 C s 257 -2.916055 10 C px
132 2.849211 5 C py 390 -2.755669 15 H s
194 2.660234 8 C s 160 2.643492 6 C px
Vector 214 Occ=0.000000D+00 E= 1.599262D+00
MO Center= 5.1D-01, -1.6D-01, 5.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.835924 6 C s 194 -10.879546 8 C s
126 -9.765413 5 C s 196 -4.722999 8 C py
39 4.146347 2 N s 254 4.049697 10 C py
157 -4.001901 6 C py 281 -3.638811 11 C s
160 -2.954975 6 C px 101 -2.931264 4 C s
Vector 215 Occ=0.000000D+00 E= 1.622738D+00
MO Center= 1.2D-01, 7.9D-01, 2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.481143 6 C s 281 -6.088129 11 C s
252 5.790828 10 C s 256 -3.914154 10 C s
254 3.597042 10 C py 101 -3.503162 4 C s
310 3.512798 12 N s 194 -3.350648 8 C s
223 -3.268334 9 O s 257 -3.281550 10 C px
Vector 216 Occ=0.000000D+00 E= 1.669672D+00
MO Center= -5.3D-01, 7.2D-01, -6.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.405164 2 N s 194 3.426938 8 C s
198 -3.003038 8 C s 159 2.905716 6 C s
41 -2.570284 2 N py 254 -2.499597 10 C py
100 2.443623 4 C pz 103 -2.430188 4 C py
101 -2.318148 4 C s 310 -2.245190 12 N s
Vector 217 Occ=0.000000D+00 E= 1.679362D+00
MO Center= 1.2D+00, -3.9D-01, 7.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.691350 6 C s 200 -3.975619 8 C py
256 -3.767112 10 C s 257 -3.289346 10 C px
253 3.090843 10 C px 281 -2.927590 11 C s
314 -2.928771 12 N s 198 -2.881732 8 C s
39 2.809194 2 N s 170 -2.755948 6 C dxy
Vector 218 Occ=0.000000D+00 E= 1.697309D+00
MO Center= 2.7D-01, -5.4D-01, 2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 12.344769 11 C s 310 -9.822369 12 N s
155 -9.120711 6 C s 126 8.843695 5 C s
39 -8.258070 2 N s 254 -7.311665 10 C py
194 7.176576 8 C s 312 -5.329335 12 N py
99 4.043186 4 C py 100 -4.058056 4 C pz
Vector 219 Occ=0.000000D+00 E= 1.703143D+00
MO Center= 1.3D-01, 2.7D-01, -5.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.229912 2 N pz 159 3.134695 6 C s
99 -2.903946 4 C py 101 -2.896244 4 C s
281 -2.869579 11 C s 39 2.655014 2 N s
103 -2.626745 4 C py 155 2.581623 6 C s
310 -2.394886 12 N s 194 2.327279 8 C s
Vector 220 Occ=0.000000D+00 E= 1.729529D+00
MO Center= -1.6D-01, -8.5D-01, 1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.199187 11 C py 99 5.912341 4 C py
97 -4.992093 4 C s 281 4.012041 11 C s
196 -3.970455 8 C py 198 -3.642370 8 C s
253 -3.247397 10 C px 223 -3.105927 9 O s
310 -3.006614 12 N s 252 2.772812 10 C s
Vector 221 Occ=0.000000D+00 E= 1.754063D+00
MO Center= 3.1D-01, -3.1D-01, 1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.036404 6 C s 101 -3.871502 4 C s
310 3.503298 12 N s 41 -3.457061 2 N py
100 3.243571 4 C pz 194 -3.197524 8 C s
103 -3.002599 4 C py 126 -2.767624 5 C s
252 2.524029 10 C s 68 2.051131 3 O s
Vector 222 Occ=0.000000D+00 E= 1.791205D+00
MO Center= 1.2D-01, -1.4D+00, 5.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.861641 12 N s 368 -3.834321 14 O s
313 -3.658229 12 N pz 311 -3.618592 12 N px
252 3.256990 10 C s 339 3.199947 13 O s
39 2.934737 2 N s 281 -2.852164 11 C s
43 -2.792754 2 N s 314 -2.649366 12 N s
Vector 223 Occ=0.000000D+00 E= 1.806651D+00
MO Center= -5.3D-01, 9.0D-01, -4.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.050271 1 O s 42 4.009841 2 N pz
99 -3.775328 4 C py 43 3.500281 2 N s
281 -3.354746 11 C s 126 -3.313969 5 C s
155 3.053139 6 C s 41 2.828660 2 N py
68 -2.603215 3 O s 40 2.356535 2 N px
Vector 224 Occ=0.000000D+00 E= 1.821735D+00
MO Center= -5.9D-01, 5.6D-01, -7.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.393446 2 N py 68 -4.110957 3 O s
252 3.707217 10 C s 43 -3.121959 2 N s
42 2.924076 2 N pz 10 2.848728 1 O s
101 2.328497 4 C s 14 2.144881 1 O s
159 -2.067271 6 C s 100 -2.046482 4 C pz
Vector 225 Occ=0.000000D+00 E= 1.838590D+00
MO Center= -2.2D-01, 9.7D-01, -2.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.595505 12 N s 256 -5.872107 10 C s
126 -5.173374 5 C s 310 -5.063063 12 N s
97 -3.909557 4 C s 155 3.837313 6 C s
198 3.321358 8 C s 39 3.272931 2 N s
142 -2.892803 5 C dxz 257 -2.821368 10 C px
Vector 226 Occ=0.000000D+00 E= 1.845386D+00
MO Center= -2.7D-01, -2.3D-01, -1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.209752 2 N s 43 -7.159236 2 N s
159 -6.421821 6 C s 310 6.187480 12 N s
314 -6.088917 12 N s 256 5.554616 10 C s
101 4.055664 4 C s 283 3.941378 11 C py
97 -3.646964 4 C s 198 -3.351367 8 C s
Vector 227 Occ=0.000000D+00 E= 1.876318D+00
MO Center= 1.0D-01, 7.2D-02, 4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.266164 2 N s 310 -5.423096 12 N s
155 -3.852681 6 C s 43 -2.961470 2 N s
194 -2.846006 8 C s 339 2.838237 13 O s
172 -2.794004 6 C dyy 314 2.768691 12 N s
159 -2.742248 6 C s 142 2.602383 5 C dxz
Vector 228 Occ=0.000000D+00 E= 1.883528D+00
MO Center= -5.5D-01, 1.6D-01, -2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -6.411063 12 N s 99 6.152285 4 C py
283 6.108061 11 C py 97 -5.577152 4 C s
281 5.134301 11 C s 314 4.997113 12 N s
159 4.627301 6 C s 256 -4.261490 10 C s
155 -3.619047 6 C s 39 -2.762432 2 N s
Vector 229 Occ=0.000000D+00 E= 1.898882D+00
MO Center= 6.8D-02, -4.8D-01, 3.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 5.229879 11 C py 310 4.574707 12 N s
97 -4.465488 4 C s 252 3.798655 10 C s
198 -3.523060 8 C s 99 3.083808 4 C py
130 2.708340 5 C s 115 2.405042 4 C dyz
253 -2.222367 10 C px 372 -2.231707 14 O s
Vector 230 Occ=0.000000D+00 E= 1.910632D+00
MO Center= 1.9D-01, 4.1D-02, -7.7D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.223543 2 N s 310 -5.305086 12 N s
256 -4.829610 10 C s 314 4.684489 12 N s
161 -3.618270 6 C py 257 -3.585614 10 C px
43 -3.200051 2 N s 200 -3.140087 8 C py
223 2.906551 9 O s 101 2.707858 4 C s
Vector 231 Occ=0.000000D+00 E= 1.938816D+00
MO Center= -1.8D-01, 7.5D-01, -2.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.048083 2 N s 97 -5.289821 4 C s
314 -4.912050 12 N s 115 -3.494214 4 C dyz
252 3.508677 10 C s 310 3.501551 12 N s
389 3.224288 15 H s 112 -2.934173 4 C dxy
144 -2.929835 5 C dyz 256 2.922153 10 C s
Vector 232 Occ=0.000000D+00 E= 1.958056D+00
MO Center= -5.9D-02, 9.1D-02, 1.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.769271 4 C s 283 -7.676786 11 C py
99 -5.770340 4 C py 281 -4.188882 11 C s
253 3.928766 10 C px 43 -3.468961 2 N s
155 3.310470 6 C s 143 3.282848 5 C dyy
389 -2.859462 15 H s 126 -2.768431 5 C s
Vector 233 Occ=0.000000D+00 E= 2.076438D+00
MO Center= 4.8D-01, -1.3D+00, 6.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.554805 12 N s 198 -3.661797 8 C s
298 3.422426 11 C dyy 194 -2.849722 8 C s
253 2.694166 10 C px 130 2.480949 5 C s
248 -2.484841 10 C s 266 -2.414254 10 C dxx
211 2.296752 8 C dyy 223 -2.300156 9 O s
Vector 234 Occ=0.000000D+00 E= 2.088994D+00
MO Center= 6.2D-01, 2.2D-02, 2.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.743257 2 N s 122 3.809137 5 C s
298 3.673483 11 C dyy 143 3.483958 5 C dyy
151 -3.274744 6 C s 93 -3.083986 4 C s
169 -3.082497 6 C dxx 389 -2.770584 15 H s
176 2.736091 7 H s 172 -2.434176 6 C dyy
Vector 235 Occ=0.000000D+00 E= 2.099747D+00
MO Center= -6.4D-01, 1.4D+00, -1.0D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.737196 11 C s 252 -6.536191 10 C s
126 6.003798 5 C s 97 -5.210319 4 C s
194 4.497124 8 C s 155 -4.032763 6 C s
310 -3.427119 12 N s 198 3.054840 8 C s
254 -3.036414 10 C py 176 -2.779937 7 H s
Vector 236 Occ=0.000000D+00 E= 2.123210D+00
MO Center= 7.9D-03, -1.5D+00, 3.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.754308 10 C s 281 -4.013213 11 C s
254 3.110443 10 C py 194 -3.042397 8 C s
126 -2.448251 5 C s 155 2.184616 6 C s
97 2.135447 4 C s 39 2.005472 2 N s
314 1.927329 12 N s 198 1.894331 8 C s
Vector 237 Occ=0.000000D+00 E= 2.214428D+00
MO Center= -3.7D-01, -1.8D-01, -1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 8.201357 10 C s 198 -7.411670 8 C s
257 5.254756 10 C px 143 4.693483 5 C dyy
389 -4.636952 15 H s 310 4.580368 12 N s
259 4.185434 10 C pz 130 3.676933 5 C s
287 -3.456601 11 C py 200 3.378768 8 C py
Vector 238 Occ=0.000000D+00 E= 2.243428D+00
MO Center= -8.2D-02, 2.2D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 6.461382 7 H s 143 6.223914 5 C dyy
389 -5.531733 15 H s 171 -5.294865 6 C dxz
151 -4.775468 6 C s 281 4.734120 11 C s
122 4.484954 5 C s 169 -4.313268 6 C dxx
310 -3.994069 12 N s 174 -3.429188 6 C dzz
Vector 239 Occ=0.000000D+00 E= 2.290342D+00
MO Center= -4.1D-01, 1.5D-01, -3.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.704752 7 H s 314 -3.546042 12 N s
389 -3.457070 15 H s 155 3.391480 6 C s
143 3.289412 5 C dyy 171 -3.094347 6 C dxz
126 -2.912450 5 C s 169 -2.525206 6 C dxx
151 -2.317447 6 C s 194 -2.265415 8 C s
Vector 240 Occ=0.000000D+00 E= 2.312874D+00
MO Center= -4.5D-01, -1.2D-01, -2.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.886350 2 N s 143 -2.471053 5 C dyy
122 -2.277966 5 C s 114 2.228643 4 C dyy
298 -2.234829 11 C dyy 93 2.215854 4 C s
248 2.130435 10 C s 151 2.119774 6 C s
296 2.078052 11 C dxy 389 2.078024 15 H s
Vector 241 Occ=0.000000D+00 E= 2.380926D+00
MO Center= 1.5D-01, -8.4D-01, 2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -3.759418 12 N s 298 3.632783 11 C dyy
195 -3.340069 8 C px 283 3.249752 11 C py
159 3.148605 6 C s 97 -3.052313 4 C s
266 -2.971070 10 C dxx 99 2.954103 4 C py
281 2.929443 11 C s 93 -2.367880 4 C s
Vector 242 Occ=0.000000D+00 E= 2.426165D+00
MO Center= 2.5D-01, -1.7D-01, 2.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.892390 6 C s 176 6.040907 7 H s
389 -5.390665 15 H s 170 -5.058299 6 C dxy
298 -5.034631 11 C dyy 126 -4.733707 5 C s
171 -4.692866 6 C dxz 209 -4.641749 8 C dxy
39 4.580393 2 N s 143 4.393329 5 C dyy
Vector 243 Occ=0.000000D+00 E= 2.495788D+00
MO Center= -2.5D-01, -1.4D+00, 2.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.178461 12 N s 314 -5.763443 12 N s
368 -5.177282 14 O s 339 -5.108862 13 O s
223 -3.766171 9 O s 68 -3.374867 3 O s
194 2.575812 8 C s 252 2.438084 10 C s
312 -2.363850 12 N py 39 2.324810 2 N s
Vector 244 Occ=0.000000D+00 E= 2.509752D+00
MO Center= -5.8D-01, 1.6D+00, -1.0D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.489634 2 N s 68 -6.790932 3 O s
10 -4.847617 1 O s 310 -4.160893 12 N s
281 3.948949 11 C s 97 -3.834802 4 C s
70 3.595296 3 O py 101 -3.553438 4 C s
43 -3.336136 2 N s 159 3.292493 6 C s
Vector 245 Occ=0.000000D+00 E= 2.521779D+00
MO Center= 5.5D-02, 8.3D-01, -2.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.561561 7 H s 143 2.998847 5 C dyy
389 -2.957720 15 H s 170 -2.814244 6 C dxy
209 -2.784532 8 C dxy 252 -2.725418 10 C s
171 -2.689472 6 C dxz 113 -2.612302 4 C dxz
39 2.500407 2 N s 126 2.472764 5 C s
Vector 246 Occ=0.000000D+00 E= 2.536311D+00
MO Center= 6.0D-01, -9.8D-01, 4.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -5.458374 14 O s 159 5.146997 6 C s
256 -5.130476 10 C s 223 4.617657 9 O s
155 -4.292654 6 C s 209 3.954762 8 C dxy
257 -3.520718 10 C px 200 -3.245573 8 C py
281 -3.070862 11 C s 170 2.984885 6 C dxy
Vector 247 Occ=0.000000D+00 E= 2.560075D+00
MO Center= 2.7D-01, -1.2D+00, 3.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.203533 13 O s 223 -6.430772 9 O s
10 4.998629 1 O s 313 -4.777793 12 N pz
281 -4.702736 11 C s 195 4.331378 8 C px
155 4.285572 6 C s 368 -3.908152 14 O s
97 3.882749 4 C s 252 3.833739 10 C s
Vector 248 Occ=0.000000D+00 E= 2.571560D+00
MO Center= -7.5D-01, 1.0D+00, -1.2D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.338832 1 O s 159 6.633045 6 C s
68 -6.158417 3 O s 41 5.865798 2 N py
101 -4.604804 4 C s 42 4.285678 2 N pz
339 -3.641929 13 O s 13 3.548787 1 O pz
99 -3.514894 4 C py 72 -3.333336 3 O s
Vector 249 Occ=0.000000D+00 E= 2.598166D+00
MO Center= 6.6D-01, -1.3D+00, 4.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.451978 9 O s 159 -6.475685 6 C s
368 -3.884600 14 O s 256 3.701832 10 C s
194 -3.535626 8 C s 101 3.374250 4 C s
190 -3.351174 8 C s 252 -3.056396 10 C s
200 3.027910 8 C py 310 2.936956 12 N s
Vector 250 Occ=0.000000D+00 E= 2.681734D+00
MO Center= -1.9D-01, -1.7D+00, 4.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.381676 12 N s 97 3.369055 4 C s
281 -3.168435 11 C s 343 -2.918529 13 O s
372 -2.788346 14 O s 43 -2.691560 2 N s
326 2.442014 12 N dxz 256 -2.323614 10 C s
368 2.262318 14 O s 14 2.049604 1 O s
Vector 251 Occ=0.000000D+00 E= 2.689641D+00
MO Center= -7.5D-01, 1.9D+00, -1.2D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.799106 2 N s 314 3.629094 12 N s
57 3.376774 2 N dyz 14 -3.104247 1 O s
72 -2.605920 3 O s 68 2.025687 3 O s
256 -1.973806 10 C s 343 -1.951983 13 O s
54 1.868681 2 N dxy 259 -1.870370 10 C pz
Vector 252 Occ=0.000000D+00 E= 2.747770D+00
MO Center= 5.8D-01, 3.2D-01, 7.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.958011 8 C s 130 -3.880916 5 C s
252 3.200700 10 C s 283 3.114981 11 C py
97 -2.688837 4 C s 39 2.301236 2 N s
310 -2.277553 12 N s 99 1.925423 4 C py
372 1.870774 14 O s 101 1.800176 4 C s
Vector 253 Occ=0.000000D+00 E= 2.825584D+00
MO Center= 6.9D-01, 6.3D-01, 6.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.040359 2 N s 97 -2.523023 4 C s
223 2.248018 9 O s 159 -1.960107 6 C s
310 -1.848580 12 N s 314 -1.762946 12 N s
389 -1.761668 15 H s 283 1.702683 11 C py
196 1.515463 8 C py 101 1.501191 4 C s
Vector 254 Occ=0.000000D+00 E= 2.862942D+00
MO Center= 7.9D-01, 1.3D+00, 9.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.323331 7 H s 223 -3.920111 9 O s
155 3.700108 6 C s 97 -3.471938 4 C s
389 2.988116 15 H s 195 2.922802 8 C px
283 2.831128 11 C py 99 2.322053 4 C py
156 -2.275765 6 C px 159 2.270167 6 C s
Vector 255 Occ=0.000000D+00 E= 2.912960D+00
MO Center= 6.6D-01, 4.7D-01, 6.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.398893 5 C s 155 -5.937724 6 C s
128 -3.728277 5 C py 156 2.652513 6 C px
389 2.384726 15 H s 97 -2.197233 4 C s
252 -2.098513 10 C s 198 -2.007214 8 C s
158 1.960781 6 C pz 130 1.899373 5 C s
Vector 256 Occ=0.000000D+00 E= 2.932886D+00
MO Center= -8.8D-02, 1.0D-01, -1.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -4.810556 11 C s 155 4.396838 6 C s
126 -2.755707 5 C s 99 -2.297199 4 C py
389 -2.196634 15 H s 176 2.178914 7 H s
143 2.154158 5 C dyy 161 2.060250 6 C py
151 -1.955435 6 C s 223 -1.895544 9 O s
Vector 257 Occ=0.000000D+00 E= 2.948278D+00
MO Center= 5.0D-01, 3.0D-01, 4.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.655612 6 C s 314 3.012417 12 N s
126 -2.937335 5 C s 176 1.836102 7 H s
223 -1.840272 9 O s 156 -1.816485 6 C px
158 -1.692687 6 C pz 159 -1.677541 6 C s
101 1.494594 4 C s 151 -1.463783 6 C s
Vector 258 Occ=0.000000D+00 E= 2.975797D+00
MO Center= 5.9D-01, 3.5D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.065334 6 C s 256 4.670785 10 C s
159 -4.491310 6 C s 126 -3.709762 5 C s
200 2.648604 8 C py 252 2.478290 10 C s
194 -2.414147 8 C s 287 -2.415639 11 C py
389 -2.418239 15 H s 161 2.345990 6 C py
Vector 259 Occ=0.000000D+00 E= 3.048976D+00
MO Center= -3.8D-02, 1.5D-01, 1.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.513856 5 C s 314 1.886885 12 N s
155 -1.761002 6 C s 252 -1.689476 10 C s
343 -1.595004 13 O s 122 -1.448229 5 C s
41 1.347171 2 N py 159 -1.333642 6 C s
68 -1.288782 3 O s 339 1.232095 13 O s
Vector 260 Occ=0.000000D+00 E= 3.080572D+00
MO Center= 4.6D-01, 4.9D-01, 4.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.055687 5 C s 155 -4.540850 6 C s
198 3.471571 8 C s 314 3.174061 12 N s
43 2.962451 2 N s 128 -2.575815 5 C py
97 -2.260966 4 C s 10 2.214288 1 O s
310 -2.046609 12 N s 122 -2.026298 5 C s
Vector 261 Occ=0.000000D+00 E= 3.099128D+00
MO Center= 3.7D-01, 5.3D-01, 3.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.414078 10 C s 159 3.400888 6 C s
155 2.560704 6 C s 281 -2.132497 11 C s
39 2.111070 2 N s 101 -1.966594 4 C s
14 -1.761167 1 O s 10 1.726224 1 O s
368 1.593118 14 O s 99 -1.553929 4 C py
Vector 262 Occ=0.000000D+00 E= 3.132971D+00
MO Center= -1.3D-01, 2.2D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.454500 6 C s 101 3.265233 4 C s
14 2.947383 1 O s 43 -2.944192 2 N s
97 -2.731985 4 C s 372 2.257087 14 O s
155 1.898305 6 C s 267 1.890721 10 C dxy
10 -1.877311 1 O s 343 -1.748040 13 O s
Vector 263 Occ=0.000000D+00 E= 3.149768D+00
MO Center= 5.8D-01, -1.6D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.184651 9 O s 198 6.308749 8 C s
155 -6.129402 6 C s 126 4.711717 5 C s
372 4.043462 14 O s 130 -3.817504 5 C s
101 2.861326 4 C s 194 2.839050 8 C s
159 -2.799217 6 C s 195 -2.812285 8 C px
Vector 264 Occ=0.000000D+00 E= 3.162837D+00
MO Center= 5.0D-01, -9.3D-01, 6.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.850465 12 N s 343 -6.195138 13 O s
339 5.836327 13 O s 223 4.688855 9 O s
198 4.011605 8 C s 126 3.433384 5 C s
256 -2.828316 10 C s 281 2.739465 11 C s
155 -2.513350 6 C s 130 -2.258444 5 C s
Vector 265 Occ=0.000000D+00 E= 3.180007D+00
MO Center= -5.7D-02, 4.6D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.765255 6 C s 314 -3.444273 12 N s
126 -2.962017 5 C s 194 -2.639937 8 C s
283 -2.615351 11 C py 368 -2.273893 14 O s
372 2.131064 14 O s 72 2.080333 3 O s
128 1.804673 5 C py 99 -1.762150 4 C py
Vector 266 Occ=0.000000D+00 E= 3.209521D+00
MO Center= -2.1D-01, 1.6D-01, -3.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.203767 2 N s 72 -7.647133 3 O s
101 -6.859910 4 C s 103 -5.413249 4 C py
314 -5.308365 12 N s 68 5.186399 3 O s
368 -5.132112 14 O s 372 4.891326 14 O s
10 4.794323 1 O s 223 4.548263 9 O s
Vector 267 Occ=0.000000D+00 E= 3.232706D+00
MO Center= -4.4D-01, 9.2D-01, -8.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.081475 1 O s 10 -8.706674 1 O s
43 -6.922757 2 N s 72 -5.382956 3 O s
45 5.253486 2 N py 198 -4.874681 8 C s
46 3.944952 2 N pz 314 -3.328834 12 N s
343 3.301518 13 O s 126 2.807421 5 C s
Vector 268 Occ=0.000000D+00 E= 3.237963D+00
MO Center= 1.9D-01, 1.3D+00, -6.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.468705 3 O s 101 6.575133 4 C s
159 -6.589374 6 C s 68 -6.200313 3 O s
103 5.083100 4 C py 45 -4.953953 2 N py
43 -4.138345 2 N s 194 3.989740 8 C s
155 -3.829940 6 C s 39 -3.442034 2 N s
Vector 269 Occ=0.000000D+00 E= 3.252998D+00
MO Center= -1.7D-01, -8.3D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.314024 14 O s 343 -8.973029 13 O s
368 -7.422767 14 O s 339 5.976804 13 O s
317 5.913091 12 N pz 315 5.086077 12 N px
14 4.989079 1 O s 10 -4.555761 1 O s
159 3.572714 6 C s 198 3.462319 8 C s
Vector 270 Occ=0.000000D+00 E= 3.260800D+00
MO Center= 2.3D-01, -9.3D-02, 1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.430564 14 O s 72 6.450388 3 O s
223 -6.132176 9 O s 343 -6.081749 13 O s
14 -5.809356 1 O s 368 -5.408365 14 O s
68 -5.376435 3 O s 10 5.121872 1 O s
339 4.798089 13 O s 155 3.966094 6 C s
Vector 271 Occ=0.000000D+00 E= 3.262620D+00
MO Center= -8.4D-02, -2.6D-01, 2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.372340 12 N s 43 9.095494 2 N s
72 -8.353978 3 O s 343 -7.665356 13 O s
159 7.354279 6 C s 101 -6.559862 4 C s
339 6.088496 13 O s 68 5.663745 3 O s
368 4.107668 14 O s 256 -3.621291 10 C s
Vector 272 Occ=0.000000D+00 E= 3.292321D+00
MO Center= 6.4D-01, 6.1D-01, 5.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.111095 9 O s 252 -5.734737 10 C s
198 4.882589 8 C s 72 3.727081 3 O s
97 3.186749 4 C s 68 -2.830230 3 O s
101 2.726224 4 C s 43 -2.696152 2 N s
195 -2.661430 8 C px 130 -2.438317 5 C s
Vector 273 Occ=0.000000D+00 E= 3.302688D+00
MO Center= -6.7D-03, -2.7D-03, 1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.292383 13 O s 72 -6.032987 3 O s
314 -5.313241 12 N s 198 -4.995847 8 C s
68 4.336767 3 O s 256 4.202876 10 C s
259 4.078162 10 C pz 372 -4.023816 14 O s
317 -3.904217 12 N pz 315 -3.869253 12 N px
Vector 274 Occ=0.000000D+00 E= 3.336387D+00
MO Center= 3.0D-01, 4.3D-01, 3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.847858 9 O s 252 -4.099976 10 C s
159 -3.397236 6 C s 126 3.345058 5 C s
195 -2.952346 8 C px 10 -2.699714 1 O s
43 -2.366399 2 N s 372 -2.060422 14 O s
368 2.039670 14 O s 155 -1.879056 6 C s
Vector 275 Occ=0.000000D+00 E= 3.345335D+00
MO Center= 3.9D-01, 6.7D-01, 4.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.464374 10 C s 194 -3.866644 8 C s
198 2.323933 8 C s 126 -2.257764 5 C s
372 2.247463 14 O s 314 -2.172125 12 N s
130 -2.141037 5 C s 368 -1.913906 14 O s
248 -1.772342 10 C s 281 1.750515 11 C s
Vector 276 Occ=0.000000D+00 E= 3.364210D+00
MO Center= 3.4D-01, 2.6D-01, 3.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.315013 4 C s 43 -2.885126 2 N s
159 2.573364 6 C s 14 2.399588 1 O s
126 -2.314005 5 C s 314 2.201781 12 N s
176 1.869393 7 H s 93 -1.837656 4 C s
45 1.615586 2 N py 194 -1.585969 8 C s
Vector 277 Occ=0.000000D+00 E= 3.382488D+00
MO Center= 4.6D-01, 8.8D-01, 4.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.019103 6 C s 194 -6.200944 8 C s
97 4.206674 4 C s 281 -4.147436 11 C s
128 4.109563 5 C py 126 -3.552969 5 C s
198 3.363005 8 C s 256 -3.073131 10 C s
99 -2.837776 4 C py 157 -2.819499 6 C py
Vector 278 Occ=0.000000D+00 E= 3.407825D+00
MO Center= 5.4D-01, 6.1D-01, 6.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.964383 5 C s 159 -6.132865 6 C s
256 4.891018 10 C s 343 4.435241 13 O s
339 -3.381953 13 O s 259 3.038631 10 C pz
314 -2.925277 12 N s 257 2.871376 10 C px
97 -2.835821 4 C s 194 2.763342 8 C s
Vector 279 Occ=0.000000D+00 E= 3.452859D+00
MO Center= 9.7D-01, 3.7D-01, 8.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.898520 6 C s 126 5.621306 5 C s
194 4.554708 8 C s 97 -3.543749 4 C s
252 -3.313382 10 C s 281 2.374200 11 C s
156 2.335886 6 C px 128 -2.290158 5 C py
158 2.130971 6 C pz 310 2.103465 12 N s
Vector 280 Occ=0.000000D+00 E= 3.468154D+00
MO Center= 8.2D-01, -5.6D-02, 6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.016805 6 C s 339 -2.743260 13 O s
97 2.679516 4 C s 101 -2.331044 4 C s
157 -1.888379 6 C py 343 1.853846 13 O s
212 -1.712282 8 C dyz 252 -1.628568 10 C s
131 -1.606396 5 C px 368 1.601742 14 O s
Vector 281 Occ=0.000000D+00 E= 3.487879D+00
MO Center= 2.8D-01, 1.4D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.942095 6 C s 97 2.832210 4 C s
252 -2.261965 10 C s 68 1.971038 3 O s
39 -1.961011 2 N s 126 -1.898096 5 C s
194 -1.691313 8 C s 122 1.679777 5 C s
281 1.593180 11 C s 266 -1.442781 10 C dxx
Vector 282 Occ=0.000000D+00 E= 3.517392D+00
MO Center= 5.1D-01, 7.5D-02, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.929986 11 C s 159 3.369121 6 C s
310 -3.283747 12 N s 101 -3.263905 4 C s
194 -3.085255 8 C s 254 -2.773049 10 C py
339 2.585359 13 O s 209 -2.477419 8 C dxy
223 -2.106252 9 O s 190 1.937161 8 C s
Vector 283 Occ=0.000000D+00 E= 3.524840D+00
MO Center= 6.1D-01, 5.3D-01, 5.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -5.072787 10 C s 159 4.787374 6 C s
101 -3.840160 4 C s 39 -2.900549 2 N s
97 2.906088 4 C s 195 -2.091818 8 C px
170 -1.846078 6 C dxy 314 1.780897 12 N s
194 -1.692854 8 C s 283 -1.686398 11 C py
Vector 284 Occ=0.000000D+00 E= 3.545732D+00
MO Center= 6.9D-02, 9.9D-01, 2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.029562 5 C s 252 -3.607395 10 C s
100 -3.429005 4 C pz 281 3.361679 11 C s
98 -2.983631 4 C px 97 -2.641459 4 C s
389 -2.100746 15 H s 129 -1.982476 5 C pz
282 1.934742 11 C px 283 -1.826353 11 C py
Vector 285 Occ=0.000000D+00 E= 3.559139D+00
MO Center= 7.3D-01, 1.3D-01, 5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.180489 11 C s 97 -4.232119 4 C s
194 3.525380 8 C s 252 -3.360049 10 C s
195 -3.240035 8 C px 253 -3.065935 10 C px
256 -2.806911 10 C s 198 2.409392 8 C s
283 2.391459 11 C py 254 -2.369431 10 C py
Vector 286 Occ=0.000000D+00 E= 3.576069D+00
MO Center= 3.4D-01, 3.0D-01, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.556444 4 C s 126 -5.977911 5 C s
281 -4.472850 11 C s 155 4.320034 6 C s
128 3.518428 5 C py 194 -3.384811 8 C s
159 2.969124 6 C s 156 -2.554809 6 C px
257 -2.396432 10 C px 256 -2.381956 10 C s
Vector 287 Occ=0.000000D+00 E= 3.602632D+00
MO Center= 2.0D-01, 1.1D-01, 1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.092879 11 C s 97 -5.180386 4 C s
194 4.726402 8 C s 252 -3.174446 10 C s
99 3.089442 4 C py 283 2.849929 11 C py
155 -2.610163 6 C s 198 -2.324229 8 C s
159 -2.133809 6 C s 257 1.980757 10 C px
Vector 288 Occ=0.000000D+00 E= 3.633822D+00
MO Center= -4.1D-02, 5.4D-01, -2.4D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.079867 8 C s 252 -3.763944 10 C s
155 -2.899858 6 C s 314 2.729419 12 N s
253 -2.161280 10 C px 343 -1.591809 13 O s
159 1.502629 6 C s 256 -1.503624 10 C s
99 1.438105 4 C py 195 -1.442246 8 C px
Vector 289 Occ=0.000000D+00 E= 3.642579D+00
MO Center= 5.0D-01, 7.9D-01, 6.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.969366 6 C s 161 -2.715795 6 C py
198 -2.425963 8 C s 159 2.316325 6 C s
281 2.308988 11 C s 130 2.089569 5 C s
128 2.057551 5 C py 126 -2.025825 5 C s
158 -1.823540 6 C pz 200 -1.805732 8 C py
Vector 290 Occ=0.000000D+00 E= 3.663497D+00
MO Center= 2.0D-01, 2.1D-02, 2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.779105 4 C s 281 -4.691995 11 C s
198 -3.207535 8 C s 99 -2.887846 4 C py
130 2.280384 5 C s 159 -2.221988 6 C s
196 2.229869 8 C py 157 2.016586 6 C py
194 2.007948 8 C s 283 -1.874455 11 C py
Vector 291 Occ=0.000000D+00 E= 3.678275D+00
MO Center= 1.1D-01, 2.6D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.382238 10 C s 194 -5.878381 8 C s
281 -5.733592 11 C s 97 4.602218 4 C s
126 -3.358537 5 C s 155 3.212185 6 C s
254 2.407257 10 C py 172 -2.327151 6 C dyy
122 2.229242 5 C s 389 -2.144557 15 H s
Vector 292 Occ=0.000000D+00 E= 3.695164D+00
MO Center= 2.6D-01, 4.6D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.981209 11 C s 254 -2.721373 10 C py
176 -2.686304 7 H s 253 2.225168 10 C px
314 -2.224908 12 N s 151 2.211775 6 C s
310 -2.193404 12 N s 122 -2.138996 5 C s
389 2.040078 15 H s 169 1.931570 6 C dxx
Vector 293 Occ=0.000000D+00 E= 3.730697D+00
MO Center= 4.2D-01, 3.1D-01, 3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.947959 4 C s 281 -4.639658 11 C s
252 4.178696 10 C s 283 -3.488824 11 C py
159 -3.471003 6 C s 126 -3.333565 5 C s
256 2.874882 10 C s 155 2.822468 6 C s
267 2.657552 10 C dxy 99 -2.580821 4 C py
Vector 294 Occ=0.000000D+00 E= 3.793790D+00
MO Center= -1.1D-01, 4.6D-01, 1.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.964670 15 H s 256 3.894293 10 C s
159 -3.474378 6 C s 143 -3.345276 5 C dyy
161 3.152800 6 C py 257 3.162985 10 C px
200 3.141903 8 C py 283 -2.580325 11 C py
115 -2.492575 4 C dyz 194 -2.292008 8 C s
Vector 295 Occ=0.000000D+00 E= 3.808126D+00
MO Center= 4.5D-01, 4.0D-02, 3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.636657 4 C s 194 -4.360708 8 C s
283 -3.997052 11 C py 99 -3.343757 4 C py
155 3.202129 6 C s 267 2.819549 10 C dxy
156 -2.454273 6 C px 253 2.398897 10 C px
211 2.281758 8 C dyy 281 -2.268783 11 C s
Vector 296 Occ=0.000000D+00 E= 3.819837D+00
MO Center= -8.2D-02, 5.3D-01, 9.1D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.480224 11 C s 155 3.098687 6 C s
176 3.034044 7 H s 151 -2.890545 6 C s
198 2.889072 8 C s 252 -2.738697 10 C s
126 -2.602666 5 C s 99 2.243151 4 C py
130 -2.214571 5 C s 97 -2.160882 4 C s
Vector 297 Occ=0.000000D+00 E= 3.860266D+00
MO Center= 2.3D-01, 6.8D-01, 2.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.293525 6 C s 114 -2.613607 4 C dyy
283 2.607503 11 C py 159 -2.520143 6 C s
101 2.388914 4 C s 209 2.115177 8 C dxy
298 2.082606 11 C dyy 95 2.067402 4 C py
277 2.063120 11 C s 72 1.946456 3 O s
Vector 298 Occ=0.000000D+00 E= 3.913776D+00
MO Center= -7.2D-02, 5.8D-01, -5.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.307191 10 C s 281 -8.018488 11 C s
97 6.688014 4 C s 194 -6.408696 8 C s
155 5.726908 6 C s 126 -5.679502 5 C s
159 4.059098 6 C s 254 3.368212 10 C py
101 -3.120018 4 C s 389 2.762960 15 H s
Vector 299 Occ=0.000000D+00 E= 3.923593D+00
MO Center= 2.8D-01, -4.3D-01, 5.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.755648 10 C s 281 -4.736410 11 C s
126 -4.359568 5 C s 194 -3.893224 8 C s
97 3.795050 4 C s 254 2.601270 10 C py
314 2.263520 12 N s 198 2.039697 8 C s
130 -1.924641 5 C s 389 -1.894836 15 H s
Vector 300 Occ=0.000000D+00 E= 3.952901D+00
MO Center= 1.0D+00, 1.6D+00, 1.2D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.246044 8 C s 130 -2.657539 5 C s
101 2.213429 4 C s 126 2.112039 5 C s
159 -1.766952 6 C s 100 -1.604105 4 C pz
43 -1.524846 2 N s 257 -1.164380 10 C px
283 -1.152649 11 C py 98 -1.121392 4 C px
Vector 301 Occ=0.000000D+00 E= 3.965957D+00
MO Center= 7.4D-01, 5.0D-01, 7.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 -4.752322 6 C dxy 176 4.740674 7 H s
155 4.664359 6 C s 281 -3.985526 11 C s
171 -3.639664 6 C dxz 254 2.609570 10 C py
126 -2.495511 5 C s 161 -2.388749 6 C py
209 -2.396419 8 C dxy 173 -2.252707 6 C dyz
Vector 302 Occ=0.000000D+00 E= 3.982620D+00
MO Center= 2.3D-01, 7.2D-01, 3.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.878813 5 C s 97 -6.907078 4 C s
155 -6.026963 6 C s 281 5.766350 11 C s
122 -5.137565 5 C s 143 -4.718032 5 C dyy
389 4.606114 15 H s 151 3.558867 6 C s
176 -3.546014 7 H s 252 -3.206238 10 C s
Vector 303 Occ=0.000000D+00 E= 4.005574D+00
MO Center= 9.0D-01, 1.8D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.551326 6 C s 155 3.388084 6 C s
126 -2.836414 5 C s 194 -2.682815 8 C s
281 -2.152752 11 C s 101 -2.063296 4 C s
252 1.925677 10 C s 97 1.734901 4 C s
170 1.729864 6 C dxy 209 1.679529 8 C dxy
Vector 304 Occ=0.000000D+00 E= 4.077337D+00
MO Center= 4.7D-01, 1.7D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.114044 4 C s 298 -4.007228 11 C dyy
97 -3.793317 4 C s 277 -3.469759 11 C s
151 3.103295 6 C s 281 3.077637 11 C s
114 2.814407 4 C dyy 172 2.629555 6 C dyy
198 2.584314 8 C s 176 -2.543518 7 H s
Vector 305 Occ=0.000000D+00 E= 4.128344D+00
MO Center= 8.6D-01, 4.4D-01, 7.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.939912 15 H s 252 -2.627147 10 C s
143 -2.569266 5 C dyy 209 2.446730 8 C dxy
171 2.351714 6 C dxz 159 2.262236 6 C s
170 2.218629 6 C dxy 176 -2.186865 7 H s
97 1.919817 4 C s 223 -1.866486 9 O s
Vector 306 Occ=0.000000D+00 E= 4.153772D+00
MO Center= 6.6D-01, 1.1D+00, 7.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.541546 4 C s 126 -3.480829 5 C s
256 3.217481 10 C s 252 -2.798348 10 C s
194 2.425191 8 C s 200 2.304872 8 C py
257 2.301413 10 C px 161 2.236552 6 C py
281 -1.981114 11 C s 93 -1.879171 4 C s
Vector 307 Occ=0.000000D+00 E= 4.216812D+00
MO Center= 9.8D-01, 1.6D+00, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.724362 6 C s 159 -5.830313 6 C s
127 -4.572564 5 C px 126 -4.514623 5 C s
157 4.519171 6 C py 198 -4.024141 8 C s
156 -3.685119 6 C px 101 3.599566 4 C s
99 -3.580955 4 C py 129 -3.284810 5 C pz
Vector 308 Occ=0.000000D+00 E= 4.252953D+00
MO Center= 1.0D+00, 5.8D-01, 9.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.282695 7 H s 159 3.863552 6 C s
171 -3.338460 6 C dxz 252 2.881872 10 C s
101 -2.851925 4 C s 155 -2.704638 6 C s
389 -2.691969 15 H s 194 2.445981 8 C s
281 -2.398121 11 C s 143 2.327675 5 C dyy
Vector 309 Occ=0.000000D+00 E= 4.308213D+00
MO Center= 1.3D-01, 5.6D-01, 2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 4.056704 11 C dyy 115 -3.390747 4 C dyz
209 3.005553 8 C dxy 281 2.876288 11 C s
170 2.852263 6 C dxy 151 -2.681482 6 C s
172 -2.626860 6 C dyy 198 2.600570 8 C s
277 2.608407 11 C s 266 -2.572451 10 C dxx
Vector 310 Occ=0.000000D+00 E= 4.400475D+00
MO Center= -5.5D-01, -9.9D-01, -7.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.210333 11 C py 99 2.782087 4 C py
198 -2.546223 8 C s 97 -2.088673 4 C s
253 -1.805038 10 C px 281 1.653232 11 C s
101 -1.566947 4 C s 130 1.566595 5 C s
343 1.550511 13 O s 317 -1.485204 12 N pz
Vector 311 Occ=0.000000D+00 E= 4.436916D+00
MO Center= -7.8D-01, 7.1D-01, -8.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.725851 6 C s 101 -6.649219 4 C s
103 -3.398880 4 C py 131 -3.147972 5 C px
72 -2.702410 3 O s 104 -2.622059 4 C pz
45 2.489820 2 N py 133 -2.188091 5 C pz
130 -2.043081 5 C s 160 -1.981796 6 C px
Vector 312 Occ=0.000000D+00 E= 4.523498D+00
MO Center= -2.8D-02, 4.9D-01, 9.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.651753 11 C s 126 3.413866 5 C s
97 2.456899 4 C s 277 1.581814 11 C s
93 -1.259816 4 C s 223 1.216290 9 O s
132 1.158900 5 C py 249 1.149319 10 C px
176 -1.100028 7 H s 122 -1.026629 5 C s
Vector 313 Occ=0.000000D+00 E= 4.609310D+00
MO Center= -2.0D-01, -9.4D-01, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.887604 4 C s 198 2.713051 8 C s
389 -2.602979 15 H s 143 2.220631 5 C dyy
159 -2.004010 6 C s 97 1.955695 4 C s
176 1.953551 7 H s 103 1.800309 4 C py
252 -1.765896 10 C s 133 1.611685 5 C pz
Vector 314 Occ=0.000000D+00 E= 4.691386D+00
MO Center= -6.4D-01, 1.5D+00, -8.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.279527 2 N s 126 -2.000364 5 C s
252 1.856175 10 C s 101 1.846924 4 C s
122 1.656511 5 C s 114 -1.625246 4 C dyy
248 -1.609804 10 C s 93 -1.542611 4 C s
159 -1.435071 6 C s 43 -1.371359 2 N s
Vector 315 Occ=0.000000D+00 E= 4.749292D+00
MO Center= 1.2D-01, -2.7D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.605235 15 H s 176 -3.144051 7 H s
143 -2.917961 5 C dyy 97 -2.547956 4 C s
171 2.311823 6 C dxz 310 -2.073299 12 N s
93 2.003702 4 C s 159 -1.711491 6 C s
144 -1.687623 5 C dyz 101 1.644562 4 C s
Vector 316 Occ=0.000000D+00 E= 4.804776D+00
MO Center= -4.7D-01, 1.3D+00, -5.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.189294 6 C s 126 2.129651 5 C s
256 -1.575108 10 C s 298 -1.210653 11 C dyy
257 -1.095972 10 C px 283 -1.093368 11 C py
48 1.032084 2 N dxy 99 -1.007518 4 C py
54 -0.986486 2 N dxy 132 0.976048 5 C py
Vector 317 Occ=0.000000D+00 E= 4.828670D+00
MO Center= 8.4D-01, 5.3D-01, 9.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.241486 6 C s 194 1.634420 8 C s
389 1.430409 15 H s 177 -1.325069 7 H s
160 1.269283 6 C px 130 1.235727 5 C s
176 -1.200641 7 H s 126 1.184174 5 C s
200 -1.154415 8 C py 201 -1.154269 8 C pz
Vector 318 Occ=0.000000D+00 E= 4.853377D+00
MO Center= -2.4D-01, -6.3D-01, 4.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.688634 10 C s 256 2.369539 10 C s
281 -2.204115 11 C s 200 1.700237 8 C py
257 1.618923 10 C px 159 -1.563673 6 C s
310 -1.419757 12 N s 283 1.361718 11 C py
161 1.219481 6 C py 259 1.113044 10 C pz
Vector 319 Occ=0.000000D+00 E= 4.863765D+00
MO Center= -7.6D-01, 1.2D+00, -9.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.803852 10 C s 281 -2.351944 11 C s
126 -2.051160 5 C s 155 1.550358 6 C s
310 -1.469020 12 N s 97 1.237547 4 C s
39 1.196586 2 N s 389 -1.134765 15 H s
128 1.057956 5 C py 122 1.031871 5 C s
Vector 320 Occ=0.000000D+00 E= 4.898348D+00
MO Center= -4.2D-01, -1.6D+00, 1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.051618 11 C s 97 -3.247433 4 C s
252 -2.985261 10 C s 155 -2.521770 6 C s
126 1.713206 5 C s 254 -1.548017 10 C py
223 1.413165 9 O s 198 1.274523 8 C s
196 1.218264 8 C py 253 1.211204 10 C px
Vector 321 Occ=0.000000D+00 E= 4.994851D+00
MO Center= -4.6D-01, 5.6D-01, -4.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.294930 3 O s 310 2.256080 12 N s
45 -1.704632 2 N py 14 -1.615840 1 O s
281 -1.375903 11 C s 95 1.355592 4 C py
298 1.358839 11 C dyy 277 1.124873 11 C s
97 1.107812 4 C s 268 -1.098556 10 C dxz
Vector 322 Occ=0.000000D+00 E= 5.000958D+00
MO Center= -2.0D-01, -1.7D+00, 4.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.007618 13 O s 372 -2.155140 14 O s
317 -1.970223 12 N pz 315 -1.887752 12 N px
314 -1.450390 12 N s 256 1.436251 10 C s
310 -1.443007 12 N s 259 1.355943 10 C pz
97 1.240140 4 C s 328 -1.195263 12 N dyz
Vector 323 Occ=0.000000D+00 E= 5.022176D+00
MO Center= -5.5D-01, 1.4D+00, -9.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.359312 8 C s 14 -1.534382 1 O s
343 -1.528551 13 O s 130 -1.511946 5 C s
97 -1.370108 4 C s 317 1.140663 12 N pz
159 1.111101 6 C s 372 1.073174 14 O s
161 0.997682 6 C py 131 -0.970616 5 C px
Vector 324 Occ=0.000000D+00 E= 5.043037D+00
MO Center= -1.0D+00, 2.1D+00, -1.7D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 1.678277 10 C s 257 -1.337501 10 C px
161 -1.219702 6 C py 256 -1.149431 10 C s
101 1.092661 4 C s 155 1.058351 6 C s
131 1.050691 5 C px 104 1.008693 4 C pz
126 -0.981741 5 C s 281 -0.976235 11 C s
Vector 325 Occ=0.000000D+00 E= 5.044985D+00
MO Center= -4.5D-01, -8.3D-01, -1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -4.940798 10 C s 198 4.880558 8 C s
257 -3.841599 10 C px 259 -3.482165 10 C pz
372 2.805393 14 O s 159 2.790888 6 C s
315 2.736113 12 N px 72 2.701227 3 O s
45 -2.558572 2 N py 14 -2.452585 1 O s
Vector 326 Occ=0.000000D+00 E= 5.056399D+00
MO Center= -5.8D-01, -4.5D-01, -3.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.571433 6 C s 198 -2.076182 8 C s
200 -2.053295 8 C py 281 -1.750353 11 C s
314 1.715022 12 N s 130 1.390952 5 C s
14 1.337311 1 O s 256 -1.256267 10 C s
258 1.231659 10 C py 43 -1.170120 2 N s
Vector 327 Occ=0.000000D+00 E= 5.058049D+00
MO Center= -7.1D-01, -2.0D+00, -3.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.496647 6 C s 256 -2.280747 10 C s
257 -2.056020 10 C px 97 1.614218 4 C s
14 1.434199 1 O s 283 -1.399991 11 C py
287 1.388143 11 C py 281 -1.338333 11 C s
200 -1.300210 8 C py 45 1.277450 2 N py
Vector 328 Occ=0.000000D+00 E= 5.074029D+00
MO Center= -1.6D-01, -6.9D-01, 1.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.263395 8 C s 314 -2.260197 12 N s
130 -2.189796 5 C s 43 -1.986879 2 N s
281 -1.884324 11 C s 159 -1.753082 6 C s
101 1.682468 4 C s 97 1.628770 4 C s
194 -1.387531 8 C s 343 1.307770 13 O s
Vector 329 Occ=0.000000D+00 E= 5.088703D+00
MO Center= -4.5D-01, 1.1D+00, -7.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.337499 8 C s 130 -3.279603 5 C s
101 3.218825 4 C s 256 -3.160083 10 C s
257 -2.308589 10 C px 259 -2.104224 10 C pz
43 2.065235 2 N s 57 1.950026 2 N dyz
115 -1.827958 4 C dyz 102 1.704185 4 C px
Vector 330 Occ=0.000000D+00 E= 5.116172D+00
MO Center= 1.3D+00, -8.6D-01, 7.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.647523 6 C s 201 -1.923120 8 C pz
257 -1.735421 10 C px 256 -1.522971 10 C s
200 -1.507184 8 C py 314 -1.424973 12 N s
161 -1.412177 6 C py 198 -1.182691 8 C s
252 -1.180327 10 C s 222 1.169351 9 O pz
Vector 331 Occ=0.000000D+00 E= 5.150807D+00
MO Center= 8.4D-01, 1.3D+00, 9.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.531203 5 C dyy 151 -2.127356 6 C s
169 -1.961305 6 C dxx 171 -1.908611 6 C dxz
122 1.800460 5 C s 314 -1.739100 12 N s
256 1.666941 10 C s 152 1.600741 6 C px
259 1.546240 10 C pz 123 1.454966 5 C px
Vector 332 Occ=0.000000D+00 E= 5.197441D+00
MO Center= -2.7D-01, -1.4D+00, 1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.221622 12 N s 314 -5.788567 12 N s
281 -3.847331 11 C s 155 3.450998 6 C s
126 -3.212062 5 C s 39 3.011423 2 N s
194 -2.755003 8 C s 43 -2.740800 2 N s
343 2.442667 13 O s 248 -2.285361 10 C s
Vector 333 Occ=0.000000D+00 E= 5.237800D+00
MO Center= -4.9D-01, 1.3D+00, -7.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.420990 2 N s 281 -3.442204 11 C s
43 -3.381755 2 N s 93 -3.286943 4 C s
126 -3.219405 5 C s 114 -2.710865 4 C dyy
252 2.510115 10 C s 100 2.308250 4 C pz
159 2.319595 6 C s 279 2.169443 11 C py
Vector 334 Occ=0.000000D+00 E= 5.356663D+00
MO Center= 5.1D-01, -1.6D+00, 5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 3.612105 10 C s 200 3.120278 8 C py
159 -2.801487 6 C s 161 2.755157 6 C py
257 2.761558 10 C px 155 2.515621 6 C s
201 1.866225 8 C pz 126 -1.725797 5 C s
196 -1.730655 8 C py 157 -1.687782 6 C py
Vector 335 Occ=0.000000D+00 E= 5.429645D+00
MO Center= -2.4D-01, -1.7D+00, 3.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 2.372708 12 N dxz 198 1.838093 8 C s
312 -1.577409 12 N py 155 -1.523031 6 C s
57 -1.380696 2 N dyz 327 -1.345233 12 N dyy
101 1.297162 4 C s 268 -1.216497 10 C dxz
254 -1.112093 10 C py 194 1.089990 8 C s
Vector 336 Occ=0.000000D+00 E= 5.464761D+00
MO Center= -5.4D-02, 1.1D-01, -2.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.410381 2 N dyz 155 -2.240443 6 C s
126 2.114997 5 C s 267 2.073718 10 C dxy
196 2.039221 8 C py 328 1.644148 12 N dyz
277 1.625723 11 C s 253 1.553827 10 C px
270 1.551668 10 C dyz 100 -1.540974 4 C pz
Vector 337 Occ=0.000000D+00 E= 5.471704D+00
MO Center= -2.2D-01, 2.0D-01, -3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.729741 11 C py 57 2.381578 2 N dyz
97 -2.314639 4 C s 253 -2.233153 10 C px
281 1.975538 11 C s 99 1.934598 4 C py
161 1.788772 6 C py 114 -1.770023 4 C dyy
267 -1.714804 10 C dxy 279 1.658564 11 C py
Vector 338 Occ=0.000000D+00 E= 5.478082D+00
MO Center= -9.1D-01, 1.5D+00, -1.3D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.633768 4 C dyz 56 -1.964496 2 N dyy
58 1.839632 2 N dzz 281 -1.692780 11 C s
113 1.411844 4 C dxz 55 1.259557 2 N dxz
42 1.218512 2 N pz 8 -1.180649 1 O py
116 1.184415 4 C dzz 99 -1.172979 4 C py
Vector 339 Occ=0.000000D+00 E= 6.339897D+00
MO Center= -5.9D-01, -1.8D+00, 1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 2.307325 10 C s 310 2.268263 12 N s
198 -2.075044 8 C s 314 -1.882927 12 N s
306 -1.845021 12 N s 326 -1.491778 12 N dxz
329 -1.414764 12 N dzz 324 -1.364787 12 N dxx
257 1.327268 10 C px 259 1.193479 10 C pz
Vector 340 Occ=0.000000D+00 E= 6.348369D+00
MO Center= 9.2D-01, -1.8D-01, 2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 2.311874 8 C s 176 2.126282 7 H s
209 -2.065799 8 C dxy 171 -1.859664 6 C dxz
208 1.790939 8 C dxx 39 -1.600261 2 N s
191 1.560539 8 C px 220 1.538214 9 O px
169 -1.442102 6 C dxx 122 1.414268 5 C s
Vector 341 Occ=0.000000D+00 E= 6.381524D+00
MO Center= 3.1D-01, 7.9D-01, -3.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.335469 8 C dxy 171 1.591739 6 C dxz
191 -1.594507 8 C px 176 -1.544338 7 H s
115 -1.492859 4 C dyz 66 1.420340 3 O py
56 1.403261 2 N dyy 298 1.391867 11 C dyy
314 1.359896 12 N s 39 -1.317762 2 N s
Vector 342 Occ=0.000000D+00 E= 6.437939D+00
MO Center= -1.1D+00, 2.2D+00, -1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.959793 2 N py 99 -1.632246 4 C py
14 1.624044 1 O s 41 1.513177 2 N py
38 1.490429 2 N pz 72 -1.357689 3 O s
9 1.346619 1 O pz 68 -1.295767 3 O s
10 1.288304 1 O s 66 1.277857 3 O py
Vector 343 Occ=0.000000D+00 E= 6.440143D+00
MO Center= -3.9D-01, -2.7D+00, 6.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 2.049909 12 N pz 343 -1.766311 13 O s
307 1.659742 12 N px 313 1.492384 12 N pz
328 -1.478358 12 N dyz 372 1.440704 14 O s
338 1.397453 13 O pz 368 1.313949 14 O s
325 -1.280249 12 N dxy 339 -1.239158 13 O s
Vector 344 Occ=0.000000D+00 E= 6.727273D+00
MO Center= -1.1D+00, 2.3D+00, -1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.413140 11 C s 19 -1.259549 1 O dxy
78 -0.828207 3 O dxz 159 0.766291 6 C s
126 -0.742010 5 C s 99 0.653082 4 C py
252 -0.647156 10 C s 25 0.611487 1 O dxy
22 0.551457 1 O dyz 101 -0.546866 4 C s
Vector 345 Occ=0.000000D+00 E= 6.740889D+00
MO Center= -3.7D-01, -2.8D+00, 7.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.163899 4 C s 155 1.111945 6 C s
283 -1.077827 11 C py 194 -1.042293 8 C s
256 0.823564 10 C s 351 -0.785336 13 O dyz
198 -0.712422 8 C s 347 0.700915 13 O dxx
252 -0.688314 10 C s 377 -0.688190 14 O dxy
Vector 346 Occ=0.000000D+00 E= 6.755377D+00
MO Center= -9.9D-01, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.957486 3 O dxz 19 0.913105 1 O dxy
39 -0.751198 2 N s 198 0.672362 8 C s
20 -0.618508 1 O dxz 281 0.621363 11 C s
130 -0.614733 5 C s 99 0.583202 4 C py
81 0.507077 3 O dzz 77 0.502173 3 O dxy
Vector 347 Occ=0.000000D+00 E= 6.779113D+00
MO Center= -4.2D-01, -2.6D+00, 4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.934650 4 C s 281 -1.486650 11 C s
283 -1.318152 11 C py 103 1.067523 4 C py
101 0.998236 4 C s 99 -0.883012 4 C py
253 0.819598 10 C px 377 -0.790464 14 O dxy
198 0.667956 8 C s 200 -0.633745 8 C py
Vector 348 Occ=0.000000D+00 E= 6.799418D+00
MO Center= 2.0D+00, -1.3D+00, 9.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.068898 9 O dyz 232 -0.863005 9 O dxy
343 -0.724178 13 O s 236 0.685388 9 O dzz
283 0.658362 11 C py 281 0.648554 11 C s
252 -0.612565 10 C s 99 0.594440 4 C py
241 -0.585803 9 O dyz 97 -0.567576 4 C s
Vector 349 Occ=0.000000D+00 E= 6.819908D+00
MO Center= -9.1D-01, 1.9D+00, -1.4D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.671194 2 N s 101 -1.183663 4 C s
159 1.130192 6 C s 78 -0.957763 3 O dxz
281 -0.924664 11 C s 99 -0.915158 4 C py
103 -0.781496 4 C py 314 -0.781182 12 N s
72 -0.698759 3 O s 132 0.659791 5 C py
Vector 350 Occ=0.000000D+00 E= 6.829242D+00
MO Center= -6.4D-01, -1.7D+00, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.021336 12 N s 194 -1.256015 8 C s
159 1.208264 6 C s 256 -1.171307 10 C s
380 1.026811 14 O dyz 281 -0.880518 11 C s
101 -0.851964 4 C s 348 -0.841436 13 O dxy
254 0.834688 10 C py 343 -0.782809 13 O s
Vector 351 Occ=0.000000D+00 E= 6.836516D+00
MO Center= -7.2D-01, -1.5D+00, -7.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.252956 12 N pz 343 -1.037755 13 O s
368 1.010977 14 O s 311 0.966413 12 N px
99 -0.949414 4 C py 339 -0.933889 13 O s
380 -0.925230 14 O dyz 348 -0.893056 13 O dxy
41 0.880461 2 N py 126 0.869944 5 C s
Vector 352 Occ=0.000000D+00 E= 6.839927D+00
MO Center= -7.5D-01, 4.5D-01, -9.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.382919 2 N py 68 -1.154871 3 O s
256 1.154533 10 C s 10 1.014459 1 O s
252 1.013606 10 C s 314 -0.874270 12 N s
348 0.860711 13 O dxy 42 0.795883 2 N pz
259 0.799738 10 C pz 368 -0.747258 14 O s
Vector 353 Occ=0.000000D+00 E= 6.861599D+00
MO Center= 2.2D+00, -1.2D+00, 1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.505139 8 C dxy 314 -1.307422 12 N s
212 1.077892 8 C dyz 235 1.075989 9 O dyz
233 1.065441 9 O dxz 170 1.006199 6 C dxy
266 -1.008710 10 C dxx 298 0.970515 11 C dyy
248 -0.948039 10 C s 126 0.919215 5 C s
Vector 354 Occ=0.000000D+00 E= 6.933426D+00
MO Center= -1.0D+00, 2.5D+00, -1.7D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.470252 11 C s 77 1.314910 3 O dxy
99 1.061281 4 C py 126 -1.036874 5 C s
83 -0.950109 3 O dxy 283 0.850524 11 C py
20 0.780236 1 O dxz 54 -0.622321 2 N dxy
80 -0.614197 3 O dyz 26 -0.589397 1 O dxz
Vector 355 Occ=0.000000D+00 E= 6.948011D+00
MO Center= -3.5D-01, -2.8D+00, 7.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.376782 11 C py 97 1.331483 4 C s
253 0.862031 10 C px 194 -0.825961 8 C s
348 0.829350 13 O dxy 252 -0.794762 10 C s
352 0.708768 13 O dzz 99 -0.663650 4 C py
380 0.647941 14 O dyz 155 0.629229 6 C s
Vector 356 Occ=0.000000D+00 E= 6.969033D+00
MO Center= -1.0D+00, 1.6D+00, -1.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.678426 4 C s 126 -1.475484 5 C s
281 -1.458407 11 C s 77 1.007269 3 O dxy
252 0.828470 10 C s 155 0.744126 6 C s
83 -0.692293 3 O dxy 19 -0.657260 1 O dxy
159 0.646083 6 C s 161 -0.641386 6 C py
Vector 357 Occ=0.000000D+00 E= 6.988076D+00
MO Center= -7.2D-01, -2.1D+00, 1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.179616 11 C s 252 -2.687254 10 C s
155 -1.585326 6 C s 254 -1.487454 10 C py
126 1.464101 5 C s 97 -1.237814 4 C s
253 1.176875 10 C px 196 1.124360 8 C py
282 0.839851 11 C px 283 -0.814743 11 C py
Vector 358 Occ=0.000000D+00 E= 7.032280D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -1.090263 9 O dyz 233 1.051018 9 O dxz
241 0.808682 9 O dyz 239 -0.770957 9 O dxz
231 -0.740564 9 O dxx 254 -0.707736 10 C py
253 -0.694671 10 C px 281 0.667583 11 C s
159 0.663455 6 C s 212 0.562923 8 C dyz
Vector 359 Occ=0.000000D+00 E= 7.040240D+00
MO Center= -1.0D+00, 2.4D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.228740 3 O dyz 155 -1.042648 6 C s
41 -1.017256 2 N py 22 -0.852877 1 O dyz
86 -0.855649 3 O dyz 10 -0.792533 1 O s
99 0.782295 4 C py 68 0.766679 3 O s
42 -0.724506 2 N pz 97 -0.643669 4 C s
Vector 360 Occ=0.000000D+00 E= 7.046699D+00
MO Center= -4.8D-01, -2.7D+00, 5.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.328151 11 C s 97 -1.078514 4 C s
252 -0.944771 10 C s 349 -0.948530 13 O dxz
313 0.874883 12 N pz 378 0.781277 14 O dxz
339 -0.742715 13 O s 368 0.729257 14 O s
377 -0.690848 14 O dxy 194 0.687365 8 C s
Vector 361 Occ=0.000000D+00 E= 7.177976D+00
MO Center= -5.6D-01, -2.4D+00, 4.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.611189 11 C s 310 -1.612456 12 N s
314 -1.500434 12 N s 312 -1.406247 12 N py
256 1.234866 10 C s 97 -1.141818 4 C s
254 -1.079756 10 C py 377 -1.008706 14 O dxy
99 1.003191 4 C py 351 0.978149 13 O dyz
Vector 362 Occ=0.000000D+00 E= 7.181922D+00
MO Center= -1.0D+00, 2.0D+00, -1.6D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.381796 2 N s 97 -2.198114 4 C s
283 1.755202 11 C py 43 1.655839 2 N s
100 1.539445 4 C pz 252 1.497960 10 C s
42 1.345100 2 N pz 41 -1.215014 2 N py
80 -1.090748 3 O dyz 86 1.029328 3 O dyz
Vector 363 Occ=0.000000D+00 E= 7.275679D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.378234 6 C s 155 -2.039250 6 C s
211 -1.757532 8 C dyy 223 1.640591 9 O s
209 1.351580 8 C dxy 151 1.282313 6 C s
256 -1.264259 10 C s 200 -1.184696 8 C py
101 -1.156323 4 C s 210 1.147983 8 C dxz
Vector 364 Occ=0.000000D+00 E= 7.285627D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.959903 9 O s 252 -4.083931 10 C s
155 -2.983298 6 C s 195 -2.969346 8 C px
208 -2.650807 8 C dxx 194 2.367181 8 C s
126 2.199448 5 C s 224 -2.209570 9 O px
196 2.087462 8 C py 225 1.980322 9 O py
Vector 365 Occ=0.000000D+00 E= 7.382747D+00
MO Center= -9.3D-01, 2.2D+00, -1.5D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.507557 3 O s 10 2.829731 1 O s
43 2.455635 2 N s 198 2.342742 8 C s
256 -2.174427 10 C s 70 -1.722077 3 O py
39 -1.607470 2 N s 281 -1.554627 11 C s
101 1.459389 4 C s 35 -1.393402 2 N s
Vector 366 Occ=0.000000D+00 E= 7.385315D+00
MO Center= -5.3D-01, -2.5D+00, 4.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.203901 14 O s 339 3.027544 13 O s
314 2.791792 12 N s 155 2.263410 6 C s
126 -1.956861 5 C s 312 1.872027 12 N py
194 -1.540003 8 C s 198 -1.535121 8 C s
310 -1.423087 12 N s 223 -1.366161 9 O s
Vector 367 Occ=0.000000D+00 E= 7.430307D+00
MO Center= -5.7D-01, -2.1D+00, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.932907 13 O s 368 -3.890261 14 O s
313 -2.679309 12 N pz 311 -2.397409 12 N px
68 1.641230 3 O s 252 1.270848 10 C s
10 -1.203249 1 O s 342 -1.190908 13 O pz
41 -1.165469 2 N py 369 -1.152243 14 O px
Vector 368 Occ=0.000000D+00 E= 7.450875D+00
MO Center= -1.0D+00, 1.6D+00, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.086036 1 O s 68 -4.093757 3 O s
41 3.461319 2 N py 99 -3.452765 4 C py
281 -3.008858 11 C s 42 2.582817 2 N pz
97 2.506104 4 C s 283 -2.417801 11 C py
13 1.764334 1 O pz 155 1.693359 6 C s
Vector 369 Occ=0.000000D+00 E= 8.567311D+00
MO Center= -3.9D-01, 1.3D-01, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.400782 11 C s 281 3.462218 11 C s
93 3.339488 4 C s 97 3.354077 4 C s
248 2.855372 10 C s 43 -2.439062 2 N s
252 2.413842 10 C s 289 -2.306121 11 C dxx
294 -2.308809 11 C dzz 292 -2.231988 11 C dyy
Vector 370 Occ=0.000000D+00 E= 8.647874D+00
MO Center= 7.5D-01, 1.2D+00, 9.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.849041 5 C s 151 4.440044 6 C s
155 4.074640 6 C s 126 3.504083 5 C s
159 -2.478384 6 C s 101 2.449335 4 C s
137 -2.151123 5 C dyy 139 -2.145029 5 C dzz
168 -2.148286 6 C dzz 134 -2.133982 5 C dxx
Vector 371 Occ=0.000000D+00 E= 8.798588D+00
MO Center= -4.0D-02, 1.5D-01, 1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.717811 4 C s 252 -5.708755 10 C s
248 -4.269654 10 C s 93 4.117841 4 C s
314 3.147101 12 N s 43 -2.420831 2 N s
260 2.186344 10 C dxx 265 2.188022 10 C dzz
263 2.176229 10 C dyy 105 -2.141509 4 C dxx
Vector 372 Occ=0.000000D+00 E= 8.850436D+00
MO Center= 1.4D+00, -3.2D-01, 8.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.606273 8 C s 190 5.730733 8 C s
198 -3.183532 8 C s 202 -2.952879 8 C dxx
205 -2.932423 8 C dyy 207 -2.921433 8 C dzz
159 -2.670758 6 C s 208 -2.646927 8 C dxx
211 -2.536093 8 C dyy 213 -2.538273 8 C dzz
Vector 373 Occ=0.000000D+00 E= 8.948758D+00
MO Center= 7.8D-01, 8.8D-01, 8.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.169170 6 C s 126 -6.420551 5 C s
159 -4.856534 6 C s 194 -3.609354 8 C s
151 3.544586 6 C s 122 -3.293711 5 C s
256 2.452140 10 C s 281 2.360705 11 C s
101 2.306568 4 C s 169 -2.180878 6 C dxx
Vector 374 Occ=0.000000D+00 E= 9.015527D+00
MO Center= -2.2D-01, 2.4D-01, -7.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.355559 11 C s 97 -8.300695 4 C s
252 -6.919969 10 C s 126 4.380056 5 C s
277 3.467364 11 C s 155 -3.362764 6 C s
43 2.930289 2 N s 93 -2.834923 4 C s
248 -2.775326 10 C s 194 2.749996 8 C s
Vector 375 Occ=0.000000D+00 E= 1.270632D+01
MO Center= -7.5D-01, 8.8D-01, -8.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.053141 2 N s 35 5.841206 2 N s
306 -3.630604 12 N s 310 -3.638145 12 N s
47 -2.762270 2 N dxx 50 -2.741819 2 N dyy
52 -2.752667 2 N dzz 198 2.352737 8 C s
53 -2.249201 2 N dxx 56 -2.247443 2 N dyy
Vector 376 Occ=0.000000D+00 E= 1.271729D+01
MO Center= -5.0D-01, -1.1D+00, -4.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.210475 12 N s 306 5.790091 12 N s
39 4.137679 2 N s 35 3.536587 2 N s
318 -2.748803 12 N dxx 321 -2.759627 12 N dyy
323 -2.749721 12 N dzz 256 2.492171 10 C s
324 -2.287298 12 N dxx 327 -2.284025 12 N dyy
Vector 377 Occ=0.000000D+00 E= 1.779181D+01
MO Center= 1.5D-01, -1.1D+00, 9.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.719720 12 N s 223 -4.383645 9 O s
219 -4.154213 9 O s 364 3.969838 14 O s
43 -3.766443 2 N s 368 3.544589 14 O s
335 3.264830 13 O s 339 3.272817 13 O s
6 -2.831312 1 O s 343 -2.765854 13 O s
Vector 378 Occ=0.000000D+00 E= 1.781218D+01
MO Center= 5.8D-01, -1.8D+00, 5.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.056928 12 N s 223 5.092794 9 O s
219 4.752684 9 O s 364 3.914717 14 O s
335 3.795827 13 O s 368 3.749668 14 O s
339 3.477016 13 O s 43 3.327083 2 N s
372 -3.186806 14 O s 343 -3.007411 13 O s
Vector 379 Occ=0.000000D+00 E= 1.783745D+01
MO Center= -9.2D-02, 1.2D+00, -9.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.109680 2 N s 101 -5.179982 4 C s
6 4.786092 1 O s 10 4.630877 1 O s
159 4.427058 6 C s 223 -4.417527 9 O s
219 -4.056959 9 O s 64 4.018640 3 O s
68 3.872389 3 O s 72 -3.814116 3 O s
Vector 380 Occ=0.000000D+00 E= 1.801334D+01
MO Center= -8.2D-01, 6.6D-01, -8.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.287200 3 O s 14 -5.175527 1 O s
68 -5.145688 3 O s 64 -4.516240 3 O s
10 4.424504 1 O s 343 4.365890 13 O s
372 -3.927339 14 O s 6 3.889989 1 O s
159 -3.875576 6 C s 45 -3.678811 2 N py
Vector 381 Occ=0.000000D+00 E= 1.803489D+01
MO Center= -6.5D-01, -9.2D-01, -1.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.600692 13 O s 372 -5.801707 14 O s
339 -5.191892 13 O s 72 -5.054371 3 O s
368 4.584474 14 O s 14 4.441357 1 O s
335 -4.425830 13 O s 68 4.020717 3 O s
364 3.962323 14 O s 198 -3.897585 8 C s
Vector 382 Occ=0.000000D+00 E= 3.489958D+01
MO Center= 7.1D-01, 6.6D-01, 7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.466967 6 C s 101 4.441400 4 C s
155 4.322150 6 C s 151 3.659633 6 C s
314 -3.522489 12 N s 126 3.364234 5 C s
194 3.301400 8 C s 122 3.158670 5 C s
147 -2.704716 6 C s 43 -2.642876 2 N s
Vector 383 Occ=0.000000D+00 E= 3.563086D+01
MO Center= 2.7D-01, -3.4D-01, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.000723 8 C s 281 -5.007510 11 C s
277 -4.927734 11 C s 252 -3.434303 10 C s
273 3.161142 11 C s 190 2.949112 8 C s
198 -2.733806 8 C s 186 -2.682353 8 C s
211 -2.250432 8 C dyy 208 -2.074977 8 C dxx
Vector 384 Occ=0.000000D+00 E= 3.573059D+01
MO Center= 5.5D-01, 6.2D-01, 5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.028159 8 C s 126 -5.216249 5 C s
198 -4.695137 8 C s 122 -3.887623 5 C s
281 3.261435 11 C s 190 3.061246 8 C s
118 2.950898 5 C s 130 2.958880 5 C s
252 -2.777209 10 C s 159 -2.750178 6 C s
Vector 385 Occ=0.000000D+00 E= 3.586288D+01
MO Center= 8.4D-01, 4.5D-01, 8.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.976842 6 C s 159 -5.579721 6 C s
126 -5.095388 5 C s 252 -4.680291 10 C s
151 3.672021 6 C s 194 -3.375214 8 C s
147 -3.335595 6 C s 248 -3.144430 10 C s
101 2.873228 4 C s 169 -2.663432 6 C dxx
Vector 386 Occ=0.000000D+00 E= 3.613307D+01
MO Center= -1.9D-01, 5.8D-01, -6.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.433511 4 C s 252 -5.107026 10 C s
93 4.826854 4 C s 89 -3.704822 4 C s
43 -3.212813 2 N s 248 -3.224389 10 C s
111 -2.571097 4 C dxx 116 -2.471322 4 C dzz
114 -2.358543 4 C dyy 244 2.344225 10 C s
Vector 387 Occ=0.000000D+00 E= 3.646307D+01
MO Center= 4.7D-03, 3.1D-01, 1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.241383 11 C s 97 -6.824558 4 C s
252 -6.514791 10 C s 126 4.528849 5 C s
248 -3.406952 10 C s 277 3.386788 11 C s
194 3.334135 8 C s 155 -3.184634 6 C s
122 3.068653 5 C s 93 -2.826470 4 C s
Vector 388 Occ=0.000000D+00 E= 5.107743D+01
MO Center= -6.8D-01, 3.0D-01, -6.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.300305 2 N s 310 -5.186395 12 N s
35 4.257393 2 N s 306 -3.514763 12 N s
31 -3.471299 2 N s 198 2.976560 8 C s
302 2.867365 12 N s 256 -2.656692 10 C s
53 -2.119797 2 N dxx 58 -2.103055 2 N dzz
Vector 389 Occ=0.000000D+00 E= 5.116530D+01
MO Center= -5.8D-01, -5.5D-01, -2.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.520366 12 N s 39 5.651843 2 N s
306 4.198944 12 N s 302 -3.476796 12 N s
35 3.438668 2 N s 31 -2.872561 2 N s
256 2.594045 10 C s 327 -2.215053 12 N dyy
324 -2.136120 12 N dxx 329 -2.082517 12 N dzz
Vector 390 Occ=0.000000D+00 E= 6.750408D+01
MO Center= -4.2D-01, -1.5D+00, -2.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.551510 12 N s 368 4.524557 14 O s
43 -3.787824 2 N s 339 3.610846 13 O s
372 -3.607292 14 O s 364 3.371148 14 O s
343 -3.219639 13 O s 223 -2.854772 9 O s
256 -2.810563 10 C s 360 -2.800755 14 O s
Vector 391 Occ=0.000000D+00 E= 6.753666D+01
MO Center= 1.3D+00, -1.4D+00, 7.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.481703 9 O s 314 5.362440 12 N s
219 4.032221 9 O s 43 3.746566 2 N s
198 3.464282 8 C s 215 -3.457691 9 O s
343 -2.947835 13 O s 339 2.898037 13 O s
368 2.473539 14 O s 155 -2.416613 6 C s
Vector 392 Occ=0.000000D+00 E= 6.771973D+01
MO Center= -3.4D-01, 1.1D+00, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.128739 2 N s 101 -5.662748 4 C s
10 4.928197 1 O s 159 4.765533 6 C s
14 -4.127095 1 O s 223 -3.969792 9 O s
72 -3.880001 3 O s 68 3.745071 3 O s
6 3.449145 1 O s 103 -3.280914 4 C py
Vector 393 Occ=0.000000D+00 E= 6.834926D+01
MO Center= -7.3D-01, 3.4D-01, -6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.883892 3 O s 343 5.413225 13 O s
14 -5.275943 1 O s 68 -5.222675 3 O s
372 -4.758182 14 O s 159 -4.731302 6 C s
339 -4.188582 13 O s 10 4.084033 1 O s
45 -3.965623 2 N py 368 3.632840 14 O s
Vector 394 Occ=0.000000D+00 E= 6.846182D+01
MO Center= -6.4D-01, -5.2D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.189717 13 O s 72 -6.297573 3 O s
372 -6.147061 14 O s 14 5.366493 1 O s
339 -5.239889 13 O s 68 4.632302 3 O s
198 -4.440124 8 C s 368 4.392799 14 O s
45 4.139921 2 N py 317 -4.149278 12 N pz
center of mass
--------------
x = -0.01939099 y = -0.03931725 z = -0.03073702
moments of inertia (a.u.)
------------------
3427.570027572726 283.277810488715 -631.167076615195
283.277810488715 1644.664234808662 825.969975785204
-631.167076615195 825.969975785204 3409.230787621862
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.544052 0.026017 0.026017 0.492017
1 0 1 0 1.223806 0.512297 0.512297 0.199211
1 0 0 1 0.831093 0.431798 0.431798 -0.032502
2 2 0 0 -55.869778 -235.231305 -235.231305 414.592831
2 1 1 0 2.682979 69.041799 69.041799 -135.400618
2 1 0 1 -3.059529 -163.210205 -163.210205 323.360880
2 0 2 0 -63.188731 -689.069393 -689.069393 1314.950054
2 0 1 1 8.071919 205.834811 205.834811 -403.597703
2 0 0 2 -56.442295 -240.379501 -240.379501 424.316707
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000017 -0.000031 -0.000020
2 N -1.715602 4.003050 -2.590368 0.000008 0.000016 0.000014
3 O -1.305313 6.244186 -2.317947 0.000017 0.000013 0.000021
4 C -0.977398 2.350315 -0.522215 -0.000022 -0.000017 -0.000128
5 C 0.675339 3.283732 1.482423 0.000057 0.000061 0.000008
6 C 2.466686 1.718284 2.355631 0.000011 0.000005 0.000075
7 H 3.942658 2.360095 3.615641 -0.000011 0.000012 -0.000014
8 C 2.729210 -0.961680 1.502619 -0.000011 -0.000035 -0.000055
9 O 4.483405 -2.270240 2.055193 -0.000021 0.000009 0.000004
10 C 0.342904 -1.963195 0.168775 0.000061 0.000001 0.000061
11 C -1.066717 -0.134589 -0.700721 -0.000038 -0.000003 0.000026
12 N -0.648022 -4.451179 0.877825 -0.000005 -0.000042 0.000011
13 O 0.312081 -5.494402 2.667828 0.000011 0.000010 -0.000041
14 O -2.362590 -5.239136 -0.419577 -0.000019 0.000019 0.000004
15 H 0.606783 5.271386 1.964091 -0.000021 -0.000015 0.000035
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 76.28 |
----------------------------------------
| WALL | 0.04 | 76.82 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -714.57268504 -1.4D-07 0.00007 0.00002 0.00057 0.00146 5619.1
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.21189 0.00004
2 Stretch 2 3 1.21426 0.00002
3 Stretch 2 4 1.45439 -0.00001
4 Stretch 4 5 1.46089 0.00007
5 Stretch 4 11 1.31919 0.00000
6 Stretch 5 6 1.34103 0.00001
7 Stretch 5 15 1.08287 -0.00001
8 Stretch 6 7 1.08165 -0.00001
9 Stretch 6 8 1.49475 0.00005
10 Stretch 8 9 1.19445 -0.00002
11 Stretch 8 10 1.54068 -0.00002
12 Stretch 10 11 1.30556 0.00003
13 Stretch 10 12 1.46600 0.00001
14 Stretch 12 13 1.20836 -0.00003
15 Stretch 12 14 1.21179 0.00000
16 Bend 1 2 3 126.64671 0.00002
17 Bend 1 2 4 116.60967 -0.00001
18 Bend 2 4 5 120.25776 0.00000
19 Bend 2 4 11 122.40540 0.00001
20 Bend 3 2 4 116.74150 -0.00001
21 Bend 4 5 6 117.67979 -0.00001
22 Bend 4 5 15 118.63826 0.00001
23 Bend 4 11 10 133.87545 0.00001
24 Bend 5 4 11 114.23439 -0.00002
25 Bend 5 6 7 121.92920 -0.00000
26 Bend 5 6 8 123.21136 -0.00001
27 Bend 6 5 15 122.86061 0.00000
28 Bend 6 8 9 123.25279 -0.00001
29 Bend 6 8 10 112.86385 0.00001
30 Bend 7 6 8 114.64232 0.00001
31 Bend 8 10 11 112.01179 0.00001
32 Bend 8 10 12 119.00245 0.00000
33 Bend 9 8 10 123.34730 -0.00001
34 Bend 10 12 13 117.42165 -0.00000
35 Bend 10 12 14 115.58390 -0.00000
36 Bend 11 10 12 123.46808 -0.00001
37 Bend 13 12 14 126.99444 0.00001
38 Torsion 1 2 4 5 167.04154 0.00000
39 Torsion 1 2 4 11 8.11012 0.00000
40 Torsion 2 4 5 6 -140.06870 -0.00001
41 Torsion 2 4 5 15 29.85625 0.00000
42 Torsion 2 4 11 10 144.09109 -0.00000
43 Torsion 3 2 4 5 -13.45273 0.00000
44 Torsion 3 2 4 11 -172.38414 0.00000
45 Torsion 4 5 6 7 170.10709 -0.00000
46 Torsion 4 5 6 8 -4.24976 0.00000
47 Torsion 4 11 10 8 -5.84666 0.00000
48 Torsion 4 11 10 12 147.55517 0.00001
49 Torsion 5 4 11 10 -16.00034 -0.00001
50 Torsion 5 6 8 9 171.23632 0.00000
51 Torsion 5 6 8 10 -16.91842 -0.00001
52 Torsion 6 5 4 11 20.49025 0.00000
53 Torsion 6 8 10 11 21.37432 0.00001
54 Torsion 6 8 10 12 -133.34545 0.00001
55 Torsion 7 6 5 15 0.63901 -0.00001
56 Torsion 7 6 8 9 -3.49555 0.00000
57 Torsion 7 6 8 10 168.34971 -0.00001
58 Torsion 8 6 5 15 -173.71784 -0.00001
59 Torsion 8 10 12 13 7.38956 -0.00001
60 Torsion 8 10 12 14 -172.57674 -0.00001
61 Torsion 9 8 10 11 -166.78932 0.00000
62 Torsion 9 8 10 12 38.49090 -0.00000
63 Torsion 11 4 5 15 -169.58481 0.00001
64 Torsion 11 10 12 13 -144.27643 -0.00002
65 Torsion 11 10 12 14 35.75727 -0.00002
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -714.57268504 -1.4D-07 0.00007 0.00002 0.00057 0.00146 5619.1
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.21189 0.00004
2 Stretch 2 3 1.21426 0.00002
3 Stretch 2 4 1.45439 -0.00001
4 Stretch 4 5 1.46089 0.00007
5 Stretch 4 11 1.31919 0.00000
6 Stretch 5 6 1.34103 0.00001
7 Stretch 5 15 1.08287 -0.00001
8 Stretch 6 7 1.08165 -0.00001
9 Stretch 6 8 1.49475 0.00005
10 Stretch 8 9 1.19445 -0.00002
11 Stretch 8 10 1.54068 -0.00002
12 Stretch 10 11 1.30556 0.00003
13 Stretch 10 12 1.46600 0.00001
14 Stretch 12 13 1.20836 -0.00003
15 Stretch 12 14 1.21179 0.00000
16 Bend 1 2 3 126.64671 0.00002
17 Bend 1 2 4 116.60967 -0.00001
18 Bend 2 4 5 120.25776 0.00000
19 Bend 2 4 11 122.40540 0.00001
20 Bend 3 2 4 116.74150 -0.00001
21 Bend 4 5 6 117.67979 -0.00001
22 Bend 4 5 15 118.63826 0.00001
23 Bend 4 11 10 133.87545 0.00001
24 Bend 5 4 11 114.23439 -0.00002
25 Bend 5 6 7 121.92920 -0.00000
26 Bend 5 6 8 123.21136 -0.00001
27 Bend 6 5 15 122.86061 0.00000
28 Bend 6 8 9 123.25279 -0.00001
29 Bend 6 8 10 112.86385 0.00001
30 Bend 7 6 8 114.64232 0.00001
31 Bend 8 10 11 112.01179 0.00001
32 Bend 8 10 12 119.00245 0.00000
33 Bend 9 8 10 123.34730 -0.00001
34 Bend 10 12 13 117.42165 -0.00000
35 Bend 10 12 14 115.58390 -0.00000
36 Bend 11 10 12 123.46808 -0.00001
37 Bend 13 12 14 126.99444 0.00001
38 Torsion 1 2 4 5 167.04154 0.00000
39 Torsion 1 2 4 11 8.11012 0.00000
40 Torsion 2 4 5 6 -140.06870 -0.00001
41 Torsion 2 4 5 15 29.85625 0.00000
42 Torsion 2 4 11 10 144.09109 -0.00000
43 Torsion 3 2 4 5 -13.45273 0.00000
44 Torsion 3 2 4 11 -172.38414 0.00000
45 Torsion 4 5 6 7 170.10709 -0.00000
46 Torsion 4 5 6 8 -4.24976 0.00000
47 Torsion 4 11 10 8 -5.84666 0.00000
48 Torsion 4 11 10 12 147.55517 0.00001
49 Torsion 5 4 11 10 -16.00034 -0.00001
50 Torsion 5 6 8 9 171.23632 0.00000
51 Torsion 5 6 8 10 -16.91842 -0.00001
52 Torsion 6 5 4 11 20.49025 0.00000
53 Torsion 6 8 10 11 21.37432 0.00001
54 Torsion 6 8 10 12 -133.34545 0.00001
55 Torsion 7 6 5 15 0.63901 -0.00001
56 Torsion 7 6 8 9 -3.49555 0.00000
57 Torsion 7 6 8 10 168.34971 -0.00001
58 Torsion 8 6 5 15 -173.71784 -0.00001
59 Torsion 8 10 12 13 7.38956 -0.00001
60 Torsion 8 10 12 14 -172.57674 -0.00001
61 Torsion 9 8 10 11 -166.78932 0.00000
62 Torsion 9 8 10 12 38.49090 -0.00000
63 Torsion 11 4 5 15 -169.58481 0.00001
64 Torsion 11 10 12 13 -144.27643 -0.00002
65 Torsion 11 10 12 14 35.75727 -0.00002
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 -1.42566009 1.58913036 -2.33019753
2 N 7.0000 -0.90785757 2.11832323 -1.37076371
3 O 8.0000 -0.69074180 3.30428138 -1.22660491
4 C 6.0000 -0.51721698 1.24373318 -0.27634425
5 C 6.0000 0.35737385 1.73767607 0.78446454
6 C 6.0000 1.30531437 0.90927697 1.24654608
7 H 1.0000 2.08636487 1.24890850 1.91331488
8 C 6.0000 1.44423608 -0.50889899 0.79515177
9 O 8.0000 2.37251576 -1.20135952 1.08756131
10 C 6.0000 0.18145690 -1.03887816 0.08931204
11 C 6.0000 -0.56448253 -0.07122161 -0.37080570
12 N 7.0000 -0.34291869 -2.35546280 0.46452505
13 O 8.0000 0.16514609 -2.90751241 1.41175372
14 O 8.0000 -1.25022903 -2.77243176 -0.22203044
15 H 1.0000 0.32109553 2.78949746 1.03935230
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 749.9035277001
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.4920168908 0.1992114952 -0.0325020858
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 1.21189 -0.00984
2 Stretch 2 3 1.21426 -0.00929
3 Stretch 2 4 1.45439 -0.00933
4 Stretch 4 5 1.46089 -0.00408
5 Stretch 4 11 1.31919 -0.00246
6 Stretch 5 6 1.34103 -0.00312
7 Stretch 5 15 1.08287 0.00213
8 Stretch 6 7 1.08165 0.00155
9 Stretch 6 8 1.49475 -0.00471
10 Stretch 8 9 1.19445 -0.00315
11 Stretch 8 10 1.54068 -0.01060
12 Stretch 10 11 1.30556 -0.00166
13 Stretch 10 12 1.46600 -0.01109
14 Stretch 12 13 1.20836 -0.00917
15 Stretch 12 14 1.21179 -0.00978
16 Bend 1 2 3 126.64671 0.31609
17 Bend 1 2 4 116.60967 -0.12261
18 Bend 2 4 5 120.25776 -0.07764
19 Bend 2 4 11 122.40540 0.22751
20 Bend 3 2 4 116.74150 -0.19213
21 Bend 4 5 6 117.67979 -0.10370
22 Bend 4 5 15 118.63826 -0.00264
23 Bend 4 11 10 133.87545 0.39007
24 Bend 5 4 11 114.23439 -0.41955
25 Bend 5 6 7 121.92920 0.00302
26 Bend 5 6 8 123.21136 0.05129
27 Bend 6 5 15 122.86061 0.04716
28 Bend 6 8 9 123.25279 -0.10625
29 Bend 6 8 10 112.86385 0.10466
30 Bend 7 6 8 114.64232 -0.04030
31 Bend 8 10 11 112.01179 -0.33087
32 Bend 8 10 12 119.00245 0.07862
33 Bend 9 8 10 123.34730 -0.04747
34 Bend 10 12 13 117.42165 -0.28748
35 Bend 10 12 14 115.58390 -0.00372
36 Bend 11 10 12 123.46808 0.27783
37 Bend 13 12 14 126.99444 0.29123
38 Torsion 1 2 4 5 167.04154 1.24479
39 Torsion 1 2 4 11 8.11012 2.23304
40 Torsion 2 4 5 6 -140.06870 1.28734
41 Torsion 2 4 5 15 29.85625 0.92565
42 Torsion 2 4 11 10 144.09109 -1.20513
43 Torsion 3 2 4 5 -13.45273 1.38490
44 Torsion 3 2 4 11 -172.38414 2.37315
45 Torsion 4 5 6 7 170.10709 -0.11160
46 Torsion 4 5 6 8 -4.24976 -0.28802
47 Torsion 4 11 10 8 -5.84666 -0.21479
48 Torsion 4 11 10 12 147.55517 -0.15379
49 Torsion 5 4 11 10 -16.00034 -0.32577
50 Torsion 5 6 8 9 171.23632 0.01484
51 Torsion 5 6 8 10 -16.91842 -0.36707
52 Torsion 6 5 4 11 20.49025 0.49393
53 Torsion 6 8 10 11 21.37432 0.52970
54 Torsion 6 8 10 12 -133.34545 0.40617
55 Torsion 7 6 5 15 0.63901 0.27255
56 Torsion 7 6 8 9 -3.49555 -0.15172
57 Torsion 7 6 8 10 168.34971 -0.53363
58 Torsion 8 6 5 15 -173.71784 0.09613
59 Torsion 8 10 12 13 7.38956 0.77455
60 Torsion 8 10 12 14 -172.57674 0.74167
61 Torsion 9 8 10 11 -166.78932 0.14211
62 Torsion 9 8 10 12 38.49090 0.01857
63 Torsion 11 4 5 15 -169.58481 0.13224
64 Torsion 11 10 12 13 -144.27643 0.80512
65 Torsion 11 10 12 14 35.75727 0.77224
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 O | 2.29014 | 1.21189
3 O | 2 N | 2.29461 | 1.21426
4 C | 2 N | 2.74841 | 1.45439
5 C | 4 C | 2.76068 | 1.46089
6 C | 5 C | 2.53418 | 1.34103
7 H | 6 C | 2.04403 | 1.08165
8 C | 6 C | 2.82467 | 1.49475
9 O | 8 C | 2.25718 | 1.19445
10 C | 8 C | 2.91147 | 1.54068
11 C | 4 C | 2.49291 | 1.31919
11 C | 10 C | 2.46716 | 1.30556
12 N | 10 C | 2.77033 | 1.46600
13 O | 12 N | 2.28347 | 1.20836
14 O | 12 N | 2.28995 | 1.21179
15 H | 5 C | 2.04633 | 1.08287
------------------------------------------------------------------------------
number of included internuclear distances: 15
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 O | 2 N | 3 O | 126.65
1 O | 2 N | 4 C | 116.61
3 O | 2 N | 4 C | 116.74
2 N | 4 C | 5 C | 120.26
2 N | 4 C | 11 C | 122.41
5 C | 4 C | 11 C | 114.23
4 C | 5 C | 6 C | 117.68
4 C | 5 C | 15 H | 118.64
6 C | 5 C | 15 H | 122.86
5 C | 6 C | 7 H | 121.93
5 C | 6 C | 8 C | 123.21
7 H | 6 C | 8 C | 114.64
6 C | 8 C | 9 O | 123.25
6 C | 8 C | 10 C | 112.86
9 O | 8 C | 10 C | 123.35
8 C | 10 C | 11 C | 112.01
8 C | 10 C | 12 N | 119.00
11 C | 10 C | 12 N | 123.47
4 C | 11 C | 10 C | 133.88
10 C | 12 N | 13 O | 117.42
10 C | 12 N | 14 O | 115.58
13 O | 12 N | 14 O | 126.99
------------------------------------------------------------------------------
number of included internuclear angles: 22
==============================================================================
Task times cpu: 5589.6s wall: 5618.6s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
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NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 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 : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37839E-06
Largest S eigenvalue : 5.53992E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.38D-06 1.65D-06 5.54D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Time after variat. SCF: 5625.9
Time prior to 1st pass: 5626.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62250246
Stack Space remaining (MW): 62.26 62256748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -714.5726851160 -1.46D+03 1.98D-07 5.03D-09 5658.4
d= 0,ls=0.0,diis 2 -714.5726851155 5.69D-10 1.43D-07 1.07D-08 5690.3
Total DFT energy = -714.572685115455
One electron energy = -2462.084190702143
Coulomb energy = 1086.679346013200
Exchange-Corr. energy = -89.071368126643
Nuclear repulsion energy = 749.903527700131
Numeric. integr. density = 92.000005182440
Total iterative time = 64.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.928393D+01
MO Center= -6.9D-01, 3.3D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552763 3 O s 60 0.464463 3 O s
72 -0.049938 3 O s 68 0.037853 3 O s
43 0.036896 2 N s 101 -0.034758 4 C s
159 0.031246 6 C s
Vector 2 Occ=2.000000D+00 E=-1.928227D+01
MO Center= -1.4D+00, 1.6D+00, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552756 1 O s 2 0.464502 1 O s
14 -0.041731 1 O s 10 0.036449 1 O s
43 0.032308 2 N s
Vector 3 Occ=2.000000D+00 E=-1.927791D+01
MO Center= 2.4D+00, -1.2D+00, 1.1D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552585 9 O s 215 0.464410 9 O s
223 0.037676 9 O s
Vector 4 Occ=2.000000D+00 E=-1.927786D+01
MO Center= 1.7D-01, -2.9D+00, 1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552597 13 O s 331 0.464348 13 O s
343 -0.047558 13 O s 339 0.037285 13 O s
314 0.036035 12 N s
Vector 5 Occ=2.000000D+00 E=-1.927562D+01
MO Center= -1.3D+00, -2.8D+00, -2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552756 14 O s 360 0.464513 14 O s
372 -0.041682 14 O s 368 0.035699 14 O s
314 0.026647 12 N s
Vector 6 Occ=2.000000D+00 E=-1.467085D+01
MO Center= -9.1D-01, 2.1D+00, -1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559289 2 N s 31 0.459266 2 N s
39 0.043240 2 N s
Vector 7 Occ=2.000000D+00 E=-1.466718D+01
MO Center= -3.4D-01, -2.4D+00, 4.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.559292 12 N s 302 0.459265 12 N s
310 0.042802 12 N s
Vector 8 Occ=2.000000D+00 E=-1.039464D+01
MO Center= 1.4D+00, -5.1D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565139 8 C s 186 0.455171 8 C s
194 0.054965 8 C s 190 0.025056 8 C s
Vector 9 Occ=2.000000D+00 E=-1.035912D+01
MO Center= -5.2D-01, 1.2D+00, -2.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564822 4 C s 89 0.454452 4 C s
97 0.063101 4 C s 93 0.031119 4 C s
Vector 10 Occ=2.000000D+00 E=-1.035375D+01
MO Center= 1.8D-01, -1.0D+00, 8.8D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.564257 10 C s 244 0.454106 10 C s
252 0.053689 10 C s 272 0.031150 11 C s
248 0.030891 10 C s 273 0.025159 11 C s
Vector 11 Occ=2.000000D+00 E=-1.034324D+01
MO Center= -5.6D-01, -7.3D-02, -3.7D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.563838 11 C s 273 0.453880 11 C s
281 0.053860 11 C s 277 0.035564 11 C s
243 -0.031418 10 C s 159 -0.029316 6 C s
244 -0.025253 10 C s
Vector 12 Occ=2.000000D+00 E=-1.032209D+01
MO Center= 3.6D-01, 1.7D+00, 7.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564809 5 C s 118 0.454719 5 C s
126 0.046022 5 C s 122 0.030998 5 C s
198 0.026243 8 C s
Vector 13 Occ=2.000000D+00 E=-1.030774D+01
MO Center= 1.3D+00, 9.1D-01, 1.2D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564795 6 C s 147 0.454769 6 C s
155 0.049078 6 C s 159 -0.037307 6 C s
101 0.029196 4 C s 151 0.028357 6 C s
Vector 14 Occ=2.000000D+00 E=-1.316929D+00
MO Center= -9.8D-01, 2.3D+00, -1.6D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.400564 2 N s 6 0.262904 1 O s
64 0.263682 3 O s 10 0.145613 1 O s
68 0.145304 3 O s 31 -0.140818 2 N s
39 0.123677 2 N s 30 -0.093412 2 N s
2 -0.090205 1 O s 60 -0.090445 3 O s
Vector 15 Occ=2.000000D+00 E=-1.312503D+00
MO Center= -4.3D-01, -2.6D+00, 5.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.402163 12 N s 335 0.267899 13 O s
364 0.260153 14 O s 339 0.144117 13 O s
368 0.141805 14 O s 302 -0.140954 12 N s
310 0.122794 12 N s 301 -0.093510 12 N s
331 -0.091661 13 O s 360 -0.089114 14 O s
Vector 16 Occ=2.000000D+00 E=-1.156789D+00
MO Center= 2.0D+00, -1.0D+00, 9.7D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.472562 9 O s 223 0.298877 9 O s
190 0.222208 8 C s 215 -0.160816 9 O s
214 -0.104354 9 O s 186 -0.097482 8 C s
220 -0.089623 9 O px 194 0.088346 8 C s
191 0.077829 8 C px 364 -0.069004 14 O s
Vector 17 Occ=2.000000D+00 E=-1.139443D+00
MO Center= -1.0D+00, 2.3D+00, -1.6D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.354066 1 O s 64 -0.354983 3 O s
68 -0.242228 3 O s 10 0.239725 1 O s
37 -0.172153 2 N py 2 -0.120115 1 O s
60 0.120538 3 O s 33 -0.118478 2 N py
38 -0.110857 2 N pz 66 0.086706 3 O py
Vector 18 Occ=2.000000D+00 E=-1.134387D+00
MO Center= -4.0D-01, -2.6D+00, 5.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.351904 13 O s 364 -0.350701 14 O s
339 0.230234 13 O s 368 -0.227279 14 O s
309 0.163640 12 N pz 307 0.140287 12 N px
331 -0.119019 13 O s 360 0.118574 14 O s
305 0.112921 12 N pz 303 0.096834 12 N px
Vector 19 Occ=2.000000D+00 E=-9.835492D-01
MO Center= -3.7D-02, 4.7D-01, 4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.276290 4 C s 277 0.263712 11 C s
248 0.207021 10 C s 122 0.190702 5 C s
151 0.125608 6 C s 89 -0.099981 4 C s
273 -0.096679 11 C s 190 0.090253 8 C s
223 -0.085881 9 O s 219 -0.082426 9 O s
Vector 20 Occ=2.000000D+00 E=-9.001640D-01
MO Center= -1.5D-01, -2.8D-01, 2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.320059 10 C s 93 -0.208776 4 C s
122 -0.153492 5 C s 308 0.133827 12 N py
364 -0.117590 14 O s 244 -0.114895 10 C s
306 0.114132 12 N s 314 -0.114375 12 N s
335 -0.107060 13 O s 198 0.096752 8 C s
Vector 21 Occ=2.000000D+00 E=-8.630754D-01
MO Center= 4.0D-01, 1.1D+00, 3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.319320 6 C s 122 0.218845 5 C s
93 -0.166677 4 C s 277 -0.135755 11 C s
35 -0.126012 2 N s 190 0.119980 8 C s
147 -0.117215 6 C s 6 0.115270 1 O s
155 0.111043 6 C s 43 0.105472 2 N s
Vector 22 Occ=2.000000D+00 E=-7.883461D-01
MO Center= -3.0D-01, -3.3D-01, -2.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.256757 11 C s 306 -0.215456 12 N s
250 0.154198 10 C py 335 0.152053 13 O s
35 -0.150102 2 N s 308 -0.142944 12 N py
364 0.137331 14 O s 95 -0.134088 4 C py
339 0.132901 13 O s 314 0.129854 12 N s
Vector 23 Occ=2.000000D+00 E=-7.436742D-01
MO Center= 3.8D-01, 6.9D-01, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.263617 8 C s 122 -0.228490 5 C s
35 0.192973 2 N s 219 -0.147189 9 O s
151 0.136453 6 C s 6 -0.133796 1 O s
223 -0.126312 9 O s 10 -0.114537 1 O s
126 -0.113527 5 C s 64 -0.112730 3 O s
Vector 24 Occ=2.000000D+00 E=-6.737666D-01
MO Center= 2.2D-01, 4.6D-02, 3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.195089 12 N s 248 -0.177663 10 C s
151 0.176586 6 C s 122 -0.172025 5 C s
364 -0.143904 14 O s 256 0.141622 10 C s
368 -0.136983 14 O s 95 -0.134876 4 C py
277 0.131516 11 C s 335 -0.123977 13 O s
Vector 25 Occ=2.000000D+00 E=-6.603144D-01
MO Center= 3.1D-01, 8.9D-02, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.238357 8 C s 277 -0.165695 11 C s
93 0.162275 4 C s 35 -0.154510 2 N s
249 0.146600 10 C px 279 0.135768 11 C py
223 -0.127574 9 O s 219 -0.124442 9 O s
151 -0.121249 6 C s 6 0.119164 1 O s
Vector 26 Occ=2.000000D+00 E=-6.254408D-01
MO Center= -7.1D-01, 1.2D+00, -9.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.217332 3 O s 64 0.201638 3 O s
6 0.191852 1 O s 10 0.188573 1 O s
35 -0.186375 2 N s 38 0.146902 2 N pz
66 0.136243 3 O py 8 -0.130620 1 O py
339 0.128239 13 O s 335 0.126809 13 O s
Vector 27 Occ=2.000000D+00 E=-6.122995D-01
MO Center= -5.2D-01, -1.3D+00, -2.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.202192 14 O s 364 0.196216 14 O s
339 0.148472 13 O s 306 -0.144954 12 N s
367 -0.143508 14 O pz 335 0.139722 13 O s
307 0.132977 12 N px 308 0.130940 12 N py
336 0.129292 13 O px 256 -0.124467 10 C s
Vector 28 Occ=2.000000D+00 E=-6.046702D-01
MO Center= -7.7D-01, 1.4D+00, -1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.272920 2 N px 32 0.172677 2 N px
40 0.167689 2 N px 65 0.149547 3 O px
7 0.147310 1 O px 198 0.133457 8 C s
38 -0.121777 2 N pz 287 0.115434 11 C py
69 0.107900 3 O px 11 0.105807 1 O px
Vector 29 Occ=2.000000D+00 E=-5.991158D-01
MO Center= -3.3D-01, -1.0D+00, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.406093 6 C s 101 -0.276080 4 C s
308 -0.190444 12 N py 256 -0.165861 10 C s
252 0.163315 10 C s 103 -0.145957 4 C py
307 0.136673 12 N px 36 -0.132645 2 N px
309 -0.133077 12 N pz 338 -0.125662 13 O pz
Vector 30 Occ=2.000000D+00 E=-5.837965D-01
MO Center= -2.1D-01, 1.7D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.221441 8 C s 309 -0.168198 12 N pz
68 -0.163686 3 O s 10 0.149677 1 O s
37 0.141585 2 N py 130 -0.140613 5 C s
64 -0.139369 3 O s 66 -0.135294 3 O py
6 0.129379 1 O s 339 0.129306 13 O s
Vector 31 Occ=2.000000D+00 E=-5.670603D-01
MO Center= -5.8D-01, -6.8D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.271172 6 C s 339 0.196183 13 O s
101 -0.186880 4 C s 368 -0.187388 14 O s
335 0.167349 13 O s 10 -0.165735 1 O s
364 -0.157488 14 O s 309 -0.150204 12 N pz
68 0.145099 3 O s 6 -0.133920 1 O s
Vector 32 Occ=2.000000D+00 E=-5.534374D-01
MO Center= 3.9D-01, -7.9D-02, 4.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.140000 9 O py 124 0.130752 5 C py
307 0.122562 12 N px 159 -0.117745 6 C s
368 0.114950 14 O s 256 0.111279 10 C s
152 0.108857 6 C px 219 -0.108533 9 O s
123 -0.107167 5 C px 10 -0.106575 1 O s
Vector 33 Occ=2.000000D+00 E=-5.493684D-01
MO Center= 8.6D-01, 1.5D-01, 5.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.179895 9 O px 219 0.175251 9 O s
223 0.173279 9 O s 192 0.137455 8 C py
216 0.126105 9 O px 224 0.123071 9 O px
124 -0.118250 5 C py 101 -0.108010 4 C s
66 0.100815 3 O py 190 -0.100856 8 C s
Vector 34 Occ=2.000000D+00 E=-5.101379D-01
MO Center= 1.4D+00, -1.5D-01, 9.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.189972 8 C px 223 -0.168983 9 O s
221 0.166315 9 O py 222 -0.154071 9 O pz
124 -0.127999 5 C py 187 0.124919 8 C px
219 -0.120749 9 O s 154 -0.119420 6 C pz
217 0.115138 9 O py 226 -0.114508 9 O pz
Vector 35 Occ=2.000000D+00 E=-4.906571D-01
MO Center= 1.5D+00, -3.8D-01, 7.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.205208 8 C pz 220 -0.190720 9 O px
222 0.174971 9 O pz 226 0.148283 9 O pz
152 -0.139547 6 C px 224 -0.135915 9 O px
189 0.131789 8 C pz 216 -0.130103 9 O px
197 0.122891 8 C pz 218 0.114728 9 O pz
Vector 36 Occ=2.000000D+00 E=-4.773421D-01
MO Center= 9.2D-01, 1.1D+00, 9.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.166509 7 H s 192 -0.144022 8 C py
389 -0.133363 15 H s 175 0.126763 7 H s
124 -0.123939 5 C py 154 0.119040 6 C pz
256 -0.118330 10 C s 93 0.113847 4 C s
220 -0.109491 9 O px 125 -0.106910 5 C pz
Vector 37 Occ=2.000000D+00 E=-4.289907D-01
MO Center= 3.1D-01, 2.6D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.331289 8 C s 130 -0.216401 5 C s
222 0.185704 9 O pz 101 0.183021 4 C s
94 0.166256 4 C px 159 -0.161126 6 C s
226 0.156075 9 O pz 98 0.154215 4 C px
280 -0.139424 11 C pz 278 0.137098 11 C px
Vector 38 Occ=2.000000D+00 E=-3.771830D-01
MO Center= -4.7D-01, 1.3D+00, -6.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.233644 3 O pz 71 0.214844 3 O pz
63 0.159352 3 O pz 65 0.143325 3 O px
9 0.141444 1 O pz 69 0.130540 3 O px
280 0.120427 11 C pz 97 -0.119483 4 C s
336 0.113263 13 O px 13 0.109798 1 O pz
Vector 39 Occ=2.000000D+00 E=-3.736865D-01
MO Center= 1.0D-01, -1.6D+00, 3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.246207 14 O py 370 0.221062 14 O py
252 -0.216457 10 C s 256 -0.212436 10 C s
159 0.192280 6 C s 221 -0.174838 9 O py
362 0.169047 14 O py 225 -0.153625 9 O py
257 -0.151177 10 C px 281 0.147659 11 C s
Vector 40 Occ=2.000000D+00 E=-3.711337D-01
MO Center= -7.2D-01, 1.7D+00, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.250536 1 O px 11 0.219264 1 O px
65 -0.220268 3 O px 69 -0.196767 3 O px
67 0.181968 3 O pz 3 0.168760 1 O px
71 0.162468 3 O pz 61 -0.147448 3 O px
63 0.122818 3 O pz 283 0.100394 11 C py
Vector 41 Occ=2.000000D+00 E=-3.645123D-01
MO Center= -4.8D-01, -6.5D-01, -1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.166526 14 O pz 281 0.159610 11 C s
336 0.160069 13 O px 371 0.147783 14 O pz
340 0.137467 13 O px 159 0.132831 6 C s
337 -0.130678 13 O py 365 -0.130734 14 O px
9 -0.124484 1 O pz 338 -0.117575 13 O pz
Vector 42 Occ=2.000000D+00 E=-3.617846D-01
MO Center= -7.2D-01, -5.0D-01, -5.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.308741 8 C s 8 0.208238 1 O py
130 -0.200775 5 C s 337 0.199690 13 O py
12 0.191416 1 O py 341 0.180356 13 O py
365 0.168334 14 O px 9 -0.157633 1 O pz
13 -0.143219 1 O pz 369 0.142763 14 O px
Vector 43 Occ=2.000000D+00 E=-3.529827D-01
MO Center= -4.6D-01, 2.4D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.235692 3 O pz 71 0.216249 3 O pz
8 0.208734 1 O py 336 -0.205418 13 O px
12 0.180906 1 O py 340 -0.178786 13 O px
63 0.159998 3 O pz 4 0.142535 1 O py
332 -0.139461 13 O px 337 -0.139815 13 O py
Vector 44 Occ=2.000000D+00 E=-3.492086D-01
MO Center= 3.6D-01, -1.4D-01, 2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.185012 9 O py 225 0.163526 9 O py
8 0.140868 1 O py 125 0.139114 5 C pz
154 0.130729 6 C pz 366 0.130201 14 O py
12 0.127993 1 O py 217 0.124718 9 O py
278 0.116980 11 C px 370 0.115543 14 O py
Vector 45 Occ=2.000000D+00 E=-3.405555D-01
MO Center= -4.1D-01, -1.5D+00, 9.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.240156 14 O py 370 0.226293 14 O py
367 -0.194310 14 O pz 371 -0.169982 14 O pz
256 -0.164693 10 C s 362 0.161888 14 O py
257 -0.159858 10 C px 341 -0.133758 13 O py
363 -0.132343 14 O pz 337 -0.128705 13 O py
Vector 46 Occ=2.000000D+00 E=-3.112307D-01
MO Center= 4.6D-01, -6.5D-02, 3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.188407 9 O pz 226 0.167642 9 O pz
94 -0.155126 4 C px 278 -0.149500 11 C px
249 0.134952 10 C px 218 0.127289 9 O pz
98 -0.124028 4 C px 282 -0.119557 11 C px
96 0.115863 4 C pz 100 0.111543 4 C pz
Vector 47 Occ=0.000000D+00 E=-1.927671D-01
MO Center= 8.0D-02, 2.9D-02, 1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.260982 6 C s 314 -0.234690 12 N s
278 -0.196572 11 C px 101 -0.190995 4 C s
281 0.190082 11 C s 282 -0.189271 11 C px
198 -0.162255 8 C s 280 -0.150190 11 C pz
43 -0.141873 2 N s 284 -0.137396 11 C pz
Vector 48 Occ=0.000000D+00 E=-1.175071D-01
MO Center= -6.2D-01, 6.2D-01, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.347588 6 C s 40 -0.266818 2 N px
36 -0.243183 2 N px 257 -0.240489 10 C px
256 -0.234031 10 C s 11 0.197698 1 O px
69 0.198214 3 O px 284 -0.190171 11 C pz
198 0.184232 8 C s 65 0.177562 3 O px
Vector 49 Occ=0.000000D+00 E=-1.126026D-01
MO Center= 1.9D-01, -6.1D-01, 4.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.493919 8 C s 256 -0.397715 10 C s
159 0.376687 6 C s 130 -0.301594 5 C s
257 -0.234156 10 C px 131 -0.206524 5 C px
259 -0.204242 10 C pz 197 -0.195271 8 C pz
252 -0.190216 10 C s 129 0.170675 5 C pz
Vector 50 Occ=0.000000D+00 E=-4.521416D-02
MO Center= 6.8D-02, -5.1D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.279162 10 C pz 131 0.276097 5 C px
259 -0.272189 10 C pz 43 0.236653 2 N s
133 -0.236548 5 C pz 159 0.229132 6 C s
162 0.223041 6 C pz 127 0.221580 5 C px
311 -0.216966 12 N px 104 0.213757 4 C pz
Vector 51 Occ=0.000000D+00 E=-3.564724D-02
MO Center= 3.9D-01, 6.2D-01, 2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.382621 8 C s 101 1.054377 4 C s
159 -0.970035 6 C s 130 -0.888897 5 C s
102 0.720708 4 C px 259 -0.683333 10 C pz
256 -0.647228 10 C s 314 0.619119 12 N s
257 -0.469433 10 C px 178 0.454735 7 H s
Vector 52 Occ=0.000000D+00 E=-1.049583D-02
MO Center= 1.0D+00, 2.3D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.368266 15 H s 178 1.964775 7 H s
132 -1.758476 5 C py 43 -1.379733 2 N s
160 -1.043240 6 C px 104 -0.974359 4 C pz
103 0.939958 4 C py 162 -0.930170 6 C pz
102 -0.781809 4 C px 130 -0.691531 5 C s
Vector 53 Occ=0.000000D+00 E= 1.507837D-02
MO Center= 6.1D-01, 7.6D-01, 5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.511983 2 N s 101 -2.429289 4 C s
103 -2.417148 4 C py 314 2.190354 12 N s
178 2.113298 7 H s 130 -1.915611 5 C s
104 1.342171 4 C pz 285 -1.262752 11 C s
257 1.117504 10 C px 72 -1.109034 3 O s
Vector 54 Occ=0.000000D+00 E= 1.682723D-02
MO Center= 8.7D-01, 8.6D-01, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.318834 6 C s 101 -3.799997 4 C s
391 -2.956804 15 H s 178 2.835444 7 H s
103 -2.792203 4 C py 132 2.777922 5 C py
314 -2.114755 12 N s 160 -2.027671 6 C px
162 -1.900922 6 C pz 43 1.870395 2 N s
Vector 55 Occ=0.000000D+00 E= 2.616939D-02
MO Center= 6.4D-01, 1.1D+00, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -3.568867 15 H s 178 3.453936 7 H s
159 3.116781 6 C s 132 2.687438 5 C py
256 -2.535691 10 C s 257 -2.374350 10 C px
198 2.340080 8 C s 160 -2.230480 6 C px
43 -1.528605 2 N s 161 -1.502365 6 C py
Vector 56 Occ=0.000000D+00 E= 3.848753D-02
MO Center= 3.4D-01, 8.4D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.565117 5 C pz 161 -1.415469 6 C py
101 1.296269 4 C s 199 -1.297264 8 C px
256 -1.236841 10 C s 257 -1.158286 10 C px
198 1.096109 8 C s 14 0.950819 1 O s
72 0.844946 3 O s 372 -0.781080 14 O s
Vector 57 Occ=0.000000D+00 E= 5.408190D-02
MO Center= 3.7D-02, -2.2D-01, 3.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.089711 8 C s 130 -9.018382 5 C s
258 -4.759439 10 C py 256 -3.504963 10 C s
103 -3.403757 4 C py 104 3.329914 4 C pz
287 3.306863 11 C py 43 3.197812 2 N s
161 2.976706 6 C py 102 2.738718 4 C px
Vector 58 Occ=0.000000D+00 E= 5.524223D-02
MO Center= -6.1D-01, 2.2D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.168769 6 C s 178 -2.400382 7 H s
43 -2.201953 2 N s 14 2.000695 1 O s
101 -1.958231 4 C s 391 1.940713 15 H s
161 1.644081 6 C py 314 -1.593035 12 N s
199 1.575053 8 C px 131 -1.547385 5 C px
Vector 59 Occ=0.000000D+00 E= 6.500770D-02
MO Center= 1.5D+00, 3.3D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.571836 4 C s 159 -10.159614 6 C s
198 7.693501 8 C s 133 4.051796 5 C pz
104 3.871962 4 C pz 131 3.845723 5 C px
199 -3.630901 8 C px 102 3.523546 4 C px
314 -3.174624 12 N s 130 -3.131981 5 C s
Vector 60 Occ=0.000000D+00 E= 7.122495D-02
MO Center= 3.7D-01, 4.3D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.368346 8 C s 256 -7.315534 10 C s
130 -6.852703 5 C s 259 -5.006765 10 C pz
257 -4.449098 10 C px 287 3.774580 11 C py
101 3.473112 4 C s 199 -2.801823 8 C px
285 -2.568312 11 C s 102 2.500527 4 C px
Vector 61 Occ=0.000000D+00 E= 7.935686D-02
MO Center= 4.5D-01, 6.4D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.455576 6 C s 43 3.250989 2 N s
256 2.792693 10 C s 161 2.369767 6 C py
201 2.333975 8 C pz 200 2.103315 8 C py
257 2.072526 10 C px 102 2.057759 4 C px
72 -1.832517 3 O s 14 -1.789903 1 O s
Vector 62 Occ=0.000000D+00 E= 9.867680D-02
MO Center= 1.8D-01, 1.1D+00, 5.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.307890 6 C s 132 6.380168 5 C py
391 -5.953959 15 H s 257 -4.656107 10 C px
314 -4.365783 12 N s 287 3.749331 11 C py
201 -3.211646 8 C pz 160 2.992749 6 C px
199 -2.990739 8 C px 286 2.949320 11 C px
Vector 63 Occ=0.000000D+00 E= 1.003089D-01
MO Center= 9.5D-01, 1.0D+00, 6.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.274384 6 C s 256 -8.065373 10 C s
200 -6.356312 8 C py 257 -5.976360 10 C px
178 5.215420 7 H s 104 -4.118432 4 C pz
259 -4.106213 10 C pz 43 -3.934908 2 N s
162 -3.822767 6 C pz 287 3.638248 11 C py
Vector 64 Occ=0.000000D+00 E= 1.030356D-01
MO Center= 1.0D+00, 6.8D-01, 7.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.652946 4 C s 178 -3.359211 7 H s
198 3.284454 8 C s 133 2.992440 5 C pz
131 2.768174 5 C px 200 -2.673257 8 C py
391 -2.421929 15 H s 287 2.045348 11 C py
227 -1.935961 9 O s 259 1.710122 10 C pz
Vector 65 Occ=0.000000D+00 E= 1.124818D-01
MO Center= -9.8D-02, -4.3D-01, 8.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.652200 6 C s 101 -8.350301 4 C s
198 -7.045515 8 C s 103 -5.072420 4 C py
43 4.601210 2 N s 102 -3.870940 4 C px
130 3.860786 5 C s 200 -3.605750 8 C py
372 3.251883 14 O s 133 -3.142944 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.192952D-01
MO Center= 6.0D-01, 5.6D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.510460 8 C s 256 -11.422016 10 C s
259 -8.494214 10 C pz 314 7.560738 12 N s
257 -6.973957 10 C px 133 5.550998 5 C pz
162 -5.272245 6 C pz 287 5.173188 11 C py
199 -5.142359 8 C px 200 -5.118000 8 C py
Vector 67 Occ=0.000000D+00 E= 1.220903D-01
MO Center= 3.5D-01, 4.0D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.115502 10 C px 256 3.944727 10 C s
178 -3.802541 7 H s 132 -3.533631 5 C py
259 3.524726 10 C pz 200 3.000205 8 C py
314 -3.003911 12 N s 161 2.960890 6 C py
288 -2.817767 11 C pz 343 2.653388 13 O s
Vector 68 Occ=0.000000D+00 E= 1.248297D-01
MO Center= 3.2D-02, 4.0D-01, 2.0D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.294066 4 C s 198 8.959084 8 C s
256 -7.915587 10 C s 259 -7.131733 10 C pz
103 5.156933 4 C py 102 5.113741 4 C px
131 4.961452 5 C px 200 -4.499519 8 C py
130 -4.156145 5 C s 257 -4.046884 10 C px
Vector 69 Occ=0.000000D+00 E= 1.300242D-01
MO Center= 3.8D-01, 4.2D-01, 6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -18.027549 8 C s 159 17.259335 6 C s
101 -14.815182 4 C s 130 12.789389 5 C s
103 -8.761047 4 C py 43 8.595172 2 N s
314 -7.021148 12 N s 258 -5.163837 10 C py
133 -4.575832 5 C pz 131 -4.360612 5 C px
Vector 70 Occ=0.000000D+00 E= 1.332727D-01
MO Center= 8.4D-01, 1.7D+00, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.906420 6 C s 132 11.860860 5 C py
101 -10.295409 4 C s 391 -9.202729 15 H s
160 -8.788917 6 C px 178 8.114294 7 H s
102 -5.767438 4 C px 256 -5.525173 10 C s
198 5.322496 8 C s 257 -5.204776 10 C px
Vector 71 Occ=0.000000D+00 E= 1.347950D-01
MO Center= 2.3D-01, 4.0D-02, 3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 6.101780 6 C py 130 -4.691116 5 C s
198 4.661437 8 C s 43 4.368505 2 N s
160 -3.502741 6 C px 201 3.502431 8 C pz
199 3.482580 8 C px 286 3.284968 11 C px
101 -3.098288 4 C s 72 -2.992842 3 O s
Vector 72 Occ=0.000000D+00 E= 1.456247D-01
MO Center= 1.5D-01, 2.3D-01, 7.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.491197 6 C s 256 -15.310509 10 C s
101 -14.431632 4 C s 198 8.107769 8 C s
314 6.950745 12 N s 257 -6.784099 10 C px
200 -6.575099 8 C py 130 -5.986797 5 C s
131 -5.406733 5 C px 285 -4.927271 11 C s
Vector 73 Occ=0.000000D+00 E= 1.545548D-01
MO Center= 2.2D-01, 6.5D-02, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.217017 6 C s 256 -16.869006 10 C s
198 15.380583 8 C s 200 -10.881063 8 C py
257 -9.196812 10 C px 199 -8.783902 8 C px
130 -7.292321 5 C s 201 -6.700813 8 C pz
131 -5.665481 5 C px 101 -5.124360 4 C s
Vector 74 Occ=0.000000D+00 E= 1.603928D-01
MO Center= 2.6D-01, 4.3D-01, -4.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.353443 6 C s 200 -9.995814 8 C py
256 -9.274134 10 C s 257 -8.880282 10 C px
201 -7.596995 8 C pz 72 5.999293 3 O s
45 -5.312751 2 N py 161 -5.251397 6 C py
104 5.025046 4 C pz 130 4.119853 5 C s
Vector 75 Occ=0.000000D+00 E= 1.645799D-01
MO Center= 1.8D-02, -3.7D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 14.522357 10 C s 159 -9.915550 6 C s
198 -9.088750 8 C s 199 8.632615 8 C px
200 8.323811 8 C py 43 -7.160053 2 N s
314 -6.916268 12 N s 285 6.185979 11 C s
372 5.615840 14 O s 161 5.367197 6 C py
Vector 76 Occ=0.000000D+00 E= 1.696318D-01
MO Center= -2.0D-01, 5.5D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.342348 4 C s 43 19.078092 2 N s
257 17.391048 10 C px 103 -17.056542 4 C py
198 -15.562770 8 C s 256 13.578845 10 C s
259 11.272558 10 C pz 133 -10.900014 5 C pz
131 -10.286581 5 C px 200 9.446672 8 C py
Vector 77 Occ=0.000000D+00 E= 1.759724D-01
MO Center= -1.5D-01, -1.3D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.195191 6 C s 101 -17.885809 4 C s
104 -12.626559 4 C pz 314 -12.549604 12 N s
131 -12.370394 5 C px 43 -9.680482 2 N s
133 -8.960499 5 C pz 160 -7.898211 6 C px
161 7.189833 6 C py 258 -6.170292 10 C py
Vector 78 Occ=0.000000D+00 E= 1.833009D-01
MO Center= -3.6D-01, -7.1D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 49.203331 8 C s 130 -33.856655 5 C s
256 -18.024604 10 C s 257 -12.787091 10 C px
104 12.526718 4 C pz 43 12.004353 2 N s
259 -11.308457 10 C pz 101 9.554839 4 C s
285 -8.463340 11 C s 287 8.505466 11 C py
Vector 79 Occ=0.000000D+00 E= 1.867784D-01
MO Center= 1.5D-01, -5.6D-02, -2.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.213511 8 C s 130 -23.869659 5 C s
314 -15.749834 12 N s 101 13.855819 4 C s
258 -13.434044 10 C py 159 -12.498486 6 C s
287 9.830090 11 C py 257 -8.100008 10 C px
104 6.775094 4 C pz 343 6.420036 13 O s
Vector 80 Occ=0.000000D+00 E= 1.925990D-01
MO Center= 3.5D-01, 2.8D-01, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 63.832832 6 C s 101 -48.837562 4 C s
131 -24.596041 5 C px 103 -20.325415 4 C py
104 -19.789609 4 C pz 133 -16.381569 5 C pz
161 15.431165 6 C py 160 -14.867101 6 C px
256 -14.152428 10 C s 130 -14.011073 5 C s
Vector 81 Occ=0.000000D+00 E= 1.991257D-01
MO Center= 2.8D-02, 3.9D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.881878 8 C s 130 -20.423866 5 C s
161 18.537545 6 C py 101 -15.488822 4 C s
159 14.757611 6 C s 133 -13.817626 5 C pz
131 -13.694028 5 C px 160 -10.436990 6 C px
200 9.173741 8 C py 103 -7.511939 4 C py
Vector 82 Occ=0.000000D+00 E= 2.005843D-01
MO Center= 1.2D-01, 5.7D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 38.209140 6 C s 198 29.298719 8 C s
130 -18.349459 5 C s 101 -16.781474 4 C s
256 -16.398234 10 C s 257 -14.004041 10 C px
131 -12.872774 5 C px 161 9.430754 6 C py
133 -9.183425 5 C pz 259 -8.902729 10 C pz
Vector 83 Occ=0.000000D+00 E= 2.058153D-01
MO Center= 9.4D-01, 2.4D-02, 4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 39.909431 6 C py 198 30.898388 8 C s
130 -30.672069 5 C s 200 28.161406 8 C py
256 27.342241 10 C s 257 22.260447 10 C px
131 -19.392713 5 C px 159 -17.877274 6 C s
133 -17.501565 5 C pz 160 -17.475646 6 C px
Vector 84 Occ=0.000000D+00 E= 2.098794D-01
MO Center= -7.5D-01, 3.6D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.863219 8 C s 130 -18.013295 5 C s
161 14.708882 6 C py 131 -10.836187 5 C px
43 10.717937 2 N s 200 7.825155 8 C py
101 -7.223892 4 C s 201 6.593927 8 C pz
259 -6.227491 10 C pz 160 -5.568391 6 C px
Vector 85 Occ=0.000000D+00 E= 2.208905D-01
MO Center= 5.4D-02, -9.3D-01, 9.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 21.405275 10 C s 257 16.337298 10 C px
259 13.564002 10 C pz 314 -11.826991 12 N s
161 11.600030 6 C py 200 10.853731 8 C py
103 -8.504903 4 C py 343 8.087450 13 O s
315 -7.625015 12 N px 198 -7.091658 8 C s
Vector 86 Occ=0.000000D+00 E= 2.336314D-01
MO Center= -2.3D-01, -1.5D-02, 5.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 36.824697 6 C s 101 -21.389444 4 C s
256 -14.069059 10 C s 198 -13.048037 8 C s
130 11.012086 5 C s 257 -9.978118 10 C px
200 -9.829022 8 C py 161 -9.557888 6 C py
102 -8.870485 4 C px 104 -8.077101 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.445865D-01
MO Center= -6.6D-01, 4.3D-01, -1.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 18.583208 10 C s 161 16.753648 6 C py
131 -13.118665 5 C px 133 -13.133556 5 C pz
257 12.696376 10 C px 287 -12.539611 11 C py
200 12.116906 8 C py 101 -11.541942 4 C s
314 -10.608411 12 N s 199 7.746598 8 C px
Vector 88 Occ=0.000000D+00 E= 2.460821D-01
MO Center= 8.8D-03, 1.0D+00, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -34.593373 6 C s 101 33.555871 4 C s
43 -16.535315 2 N s 131 14.232452 5 C px
133 13.570709 5 C pz 103 11.572461 4 C py
161 -10.239846 6 C py 160 8.066872 6 C px
102 8.014876 4 C px 287 7.443762 11 C py
Vector 89 Occ=0.000000D+00 E= 2.516412D-01
MO Center= -2.2D-01, -1.2D-01, -8.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 40.236066 6 C s 256 -27.088707 10 C s
101 -17.967554 4 C s 198 17.700656 8 C s
257 -16.163051 10 C px 200 -11.698242 8 C py
287 9.699876 11 C py 130 -9.596506 5 C s
132 9.579285 5 C py 259 -8.478491 10 C pz
Vector 90 Occ=0.000000D+00 E= 2.587903D-01
MO Center= -2.4D-01, 1.2D+00, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.368566 12 N s 132 -10.059337 5 C py
256 -10.049012 10 C s 159 9.595162 6 C s
101 -8.466985 4 C s 391 7.973001 15 H s
43 6.900463 2 N s 198 -6.211604 8 C s
285 -6.063756 11 C s 259 -5.854164 10 C pz
Vector 91 Occ=0.000000D+00 E= 2.672508D-01
MO Center= 1.6D+00, -8.1D-01, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.448301 8 C s 159 16.220845 6 C s
130 -15.002535 5 C s 101 -11.971661 4 C s
161 10.338847 6 C py 131 -10.191274 5 C px
133 -6.844364 5 C pz 259 -6.565325 10 C pz
317 6.403615 12 N pz 256 -6.273207 10 C s
Vector 92 Occ=0.000000D+00 E= 2.761993D-01
MO Center= -3.3D-01, 4.3D-01, -4.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -18.273738 10 C px 256 -17.685867 10 C s
101 17.193993 4 C s 161 -16.044807 6 C py
200 -15.323167 8 C py 133 14.825152 5 C pz
103 12.941920 4 C py 131 12.520392 5 C px
259 -11.323746 10 C pz 199 -9.159558 8 C px
Vector 93 Occ=0.000000D+00 E= 2.833817D-01
MO Center= 5.0D-02, 5.6D-01, -1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.591391 10 C s 161 14.665916 6 C py
259 14.011675 10 C pz 314 -13.843640 12 N s
131 -12.004207 5 C px 103 -11.368490 4 C py
133 -9.818005 5 C pz 200 8.923476 8 C py
258 -8.360537 10 C py 285 7.564786 11 C s
Vector 94 Occ=0.000000D+00 E= 2.899411D-01
MO Center= 6.4D-01, -4.7D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 13.894623 8 C py 160 -11.967661 6 C px
103 -9.145724 4 C py 130 -7.844315 5 C s
258 -7.325203 10 C py 101 -7.093214 4 C s
257 6.695313 10 C px 256 6.632817 10 C s
43 6.395899 2 N s 132 6.046117 5 C py
Vector 95 Occ=0.000000D+00 E= 2.935208D-01
MO Center= -1.1D-01, 3.0D-01, 6.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 24.291755 6 C py 130 -16.319779 5 C s
133 -15.097069 5 C pz 256 14.493642 10 C s
200 14.331579 8 C py 198 13.339376 8 C s
131 -13.003552 5 C px 160 -11.429276 6 C px
257 10.592282 10 C px 101 -10.004616 4 C s
Vector 96 Occ=0.000000D+00 E= 2.967066D-01
MO Center= 3.8D-01, -2.3D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 9.042588 4 C pz 159 -8.686070 6 C s
101 5.825789 4 C s 43 5.132800 2 N s
257 5.028513 10 C px 162 4.972007 6 C pz
160 4.927113 6 C px 46 -4.660934 2 N pz
314 4.219857 12 N s 178 -4.087693 7 H s
Vector 97 Occ=0.000000D+00 E= 3.007298D-01
MO Center= -5.7D-02, 6.5D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.043151 12 N s 159 6.984030 6 C s
198 -6.819480 8 C s 287 6.278009 11 C py
256 -6.160491 10 C s 130 5.878672 5 C s
200 -4.994600 8 C py 101 -4.593979 4 C s
43 -4.477421 2 N s 103 -4.034179 4 C py
Vector 98 Occ=0.000000D+00 E= 3.056840D-01
MO Center= -7.1D-01, 5.1D-01, -6.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 27.512437 8 C s 101 23.216647 4 C s
159 -20.432552 6 C s 103 14.819773 4 C py
130 -14.053028 5 C s 102 11.341744 4 C px
45 -10.080602 2 N py 257 -8.801073 10 C px
72 8.163500 3 O s 44 -7.972285 2 N px
Vector 99 Occ=0.000000D+00 E= 3.112272D-01
MO Center= -1.5D-01, -3.4D-01, 4.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 23.447082 8 C s 130 -19.169632 5 C s
161 13.654221 6 C py 314 10.029190 12 N s
102 9.876000 4 C px 159 -8.733962 6 C s
43 -8.686229 2 N s 200 8.588324 8 C py
101 7.101374 4 C s 131 -7.086266 5 C px
Vector 100 Occ=0.000000D+00 E= 3.184491D-01
MO Center= 1.0D-01, 5.0D-02, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 39.185571 4 C s 159 -39.302359 6 C s
131 21.167011 5 C px 104 16.828136 4 C pz
161 -16.823256 6 C py 133 15.884973 5 C pz
103 11.613262 4 C py 160 10.430493 6 C px
287 8.517441 11 C py 257 -8.219428 10 C px
Vector 101 Occ=0.000000D+00 E= 3.275840D-01
MO Center= 5.8D-01, -6.8D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 32.392359 8 C s 159 27.266300 6 C s
130 -22.595448 5 C s 101 -16.158157 4 C s
256 -14.806193 10 C s 160 -12.925648 6 C px
161 11.524797 6 C py 131 -11.187521 5 C px
132 10.547669 5 C py 257 -9.223306 10 C px
Vector 102 Occ=0.000000D+00 E= 3.361822D-01
MO Center= 5.1D-01, -9.1D-02, -4.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.183204 6 C s 198 12.427428 8 C s
101 -12.352987 4 C s 130 -10.579663 5 C s
131 -10.548405 5 C px 161 8.077881 6 C py
103 -7.711263 4 C py 133 -6.618318 5 C pz
104 -6.460238 4 C pz 259 -6.156472 10 C pz
Vector 103 Occ=0.000000D+00 E= 3.389409D-01
MO Center= 2.3D-02, 7.8D-01, 5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.910197 6 C s 287 -8.291429 11 C py
45 -8.208439 2 N py 101 -8.105015 4 C s
288 6.886902 11 C pz 103 6.211671 4 C py
132 6.019677 5 C py 161 -5.909598 6 C py
130 5.736606 5 C s 259 -5.751294 10 C pz
Vector 104 Occ=0.000000D+00 E= 3.396377D-01
MO Center= 1.1D+00, -8.9D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.944784 6 C s 259 -8.178065 10 C pz
104 -7.985227 4 C pz 101 -7.796449 4 C s
288 7.818803 11 C pz 201 7.486925 8 C pz
317 6.187773 12 N pz 199 5.742879 8 C px
161 5.160613 6 C py 198 -5.073646 8 C s
Vector 105 Occ=0.000000D+00 E= 3.497147D-01
MO Center= -1.6D-01, -5.1D-01, 7.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 44.535806 6 C s 101 -25.510112 4 C s
256 -15.485756 10 C s 257 -15.389819 10 C px
103 -10.497616 4 C py 131 -10.454045 5 C px
132 10.223116 5 C py 102 -9.454029 4 C px
104 -9.264627 4 C pz 315 8.740184 12 N px
Vector 106 Occ=0.000000D+00 E= 3.562426D-01
MO Center= 1.6D-02, -1.7D+00, 5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.705271 6 C s 101 -17.918574 4 C s
257 -15.917104 10 C px 256 -14.294857 10 C s
198 13.968688 8 C s 104 -11.405917 4 C pz
130 -10.995929 5 C s 131 -8.315402 5 C px
259 -7.954266 10 C pz 288 7.956263 11 C pz
Vector 107 Occ=0.000000D+00 E= 3.624473D-01
MO Center= -4.4D-02, -6.6D-01, -7.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 32.205810 10 C s 257 25.440580 10 C px
200 21.291705 8 C py 259 20.051814 10 C pz
198 -19.334093 8 C s 103 -17.738580 4 C py
101 -14.219597 4 C s 161 14.027382 6 C py
199 13.379433 8 C px 201 10.999994 8 C pz
Vector 108 Occ=0.000000D+00 E= 3.769125D-01
MO Center= 1.8D-01, 7.2D-01, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.870737 2 N s 256 -13.920087 10 C s
101 11.773871 4 C s 257 -11.550260 10 C px
161 -11.346707 6 C py 200 -10.313352 8 C py
201 -7.843769 8 C pz 104 7.766030 4 C pz
133 7.730998 5 C pz 131 7.667168 5 C px
Vector 109 Occ=0.000000D+00 E= 3.807639D-01
MO Center= 2.0D-01, -9.6D-01, 3.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 25.684797 8 C s 101 21.067388 4 C s
256 -15.284332 10 C s 159 -13.147957 6 C s
130 -11.979795 5 C s 257 -11.836516 10 C px
104 11.732982 4 C pz 133 10.794547 5 C pz
131 9.643059 5 C px 102 9.009675 4 C px
Vector 110 Occ=0.000000D+00 E= 3.854072D-01
MO Center= -3.3D-02, -8.7D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -25.523236 12 N s 198 24.442246 8 C s
130 -17.551005 5 C s 43 17.436779 2 N s
200 15.759286 8 C py 372 11.135974 14 O s
258 -10.480397 10 C py 161 10.290363 6 C py
159 -9.993793 6 C s 132 9.439166 5 C py
Vector 111 Occ=0.000000D+00 E= 3.871234D-01
MO Center= -2.3D-01, -4.1D-01, -4.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.045944 4 C s 161 -13.282337 6 C py
131 11.601184 5 C px 133 10.562656 5 C pz
256 -10.431430 10 C s 200 -8.879224 8 C py
159 -8.643024 6 C s 103 7.603015 4 C py
199 -7.630724 8 C px 257 -7.431608 10 C px
Vector 112 Occ=0.000000D+00 E= 3.950936D-01
MO Center= 2.9D-01, -4.6D-02, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 22.974290 12 N s 198 20.367960 8 C s
130 -14.726477 5 C s 256 -11.566209 10 C s
259 -11.487977 10 C pz 343 -11.383782 13 O s
258 6.050495 10 C py 199 -5.565647 8 C px
317 5.232118 12 N pz 287 5.031861 11 C py
Vector 113 Occ=0.000000D+00 E= 4.021447D-01
MO Center= -3.4D-01, 8.3D-01, -3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.664387 2 N s 101 -14.433332 4 C s
14 -11.361698 1 O s 133 -9.027319 5 C pz
161 8.786953 6 C py 159 7.752821 6 C s
314 7.497669 12 N s 131 -7.419062 5 C px
287 -7.281221 11 C py 258 6.317762 10 C py
Vector 114 Occ=0.000000D+00 E= 4.163419D-01
MO Center= 1.4D-01, 6.5D-01, -1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 45.638715 6 C s 43 29.086151 2 N s
101 -28.292074 4 C s 256 -27.259260 10 C s
314 26.264459 12 N s 200 -14.667844 8 C py
72 -11.717750 3 O s 259 -11.364929 10 C pz
103 -10.051633 4 C py 257 -9.456988 10 C px
Vector 115 Occ=0.000000D+00 E= 4.274511D-01
MO Center= 3.2D-01, 5.6D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.683072 6 C s 256 -10.592538 10 C s
101 -8.931201 4 C s 194 -7.988290 8 C s
372 7.751956 14 O s 257 -7.713007 10 C px
200 -6.245609 8 C py 72 -4.950464 3 O s
315 4.716230 12 N px 343 -4.442618 13 O s
Vector 116 Occ=0.000000D+00 E= 4.326991D-01
MO Center= 1.6D-01, -4.5D-01, 7.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.791786 6 C s 101 -18.422999 4 C s
131 -11.554665 5 C px 281 -9.659378 11 C s
103 -8.587841 4 C py 133 -8.529688 5 C pz
256 -8.200013 10 C s 198 7.610513 8 C s
372 -7.445032 14 O s 161 6.755191 6 C py
Vector 117 Occ=0.000000D+00 E= 4.423646D-01
MO Center= 1.3D-01, 5.4D-01, 5.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.880792 6 C s 198 7.734644 8 C s
281 7.699433 11 C s 126 7.089183 5 C s
155 -5.850116 6 C s 101 -5.270182 4 C s
343 4.470857 13 O s 288 4.296731 11 C pz
104 -4.179825 4 C pz 259 -4.063202 10 C pz
Vector 118 Occ=0.000000D+00 E= 4.712541D-01
MO Center= 4.0D-01, 6.6D-01, 4.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.659728 2 N s 252 13.680186 10 C s
256 11.386987 10 C s 198 -10.977339 8 C s
97 -9.204780 4 C s 257 9.050942 10 C px
14 -8.090264 1 O s 200 8.030046 8 C py
199 7.177414 8 C px 126 -6.571204 5 C s
Vector 119 Occ=0.000000D+00 E= 4.840639D-01
MO Center= -4.5D-02, 1.1D+00, -2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.748205 3 O s 14 -13.711796 1 O s
45 -12.041920 2 N py 198 10.765167 8 C s
101 9.897193 4 C s 103 9.283503 4 C py
314 -9.013831 12 N s 257 -8.597028 10 C px
46 -7.743881 2 N pz 252 -7.330741 10 C s
Vector 120 Occ=0.000000D+00 E= 4.891590D-01
MO Center= -1.6D-01, -2.7D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 18.253382 13 O s 159 -14.396271 6 C s
72 12.342711 3 O s 314 -12.201752 12 N s
317 -10.591119 12 N pz 372 -10.583612 14 O s
315 -10.230645 12 N px 43 -9.639069 2 N s
101 8.363985 4 C s 256 8.072220 10 C s
Vector 121 Occ=0.000000D+00 E= 5.010701D-01
MO Center= -2.1D-02, 6.9D-01, 4.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.278657 3 O s 45 -13.746031 2 N py
343 -13.555164 13 O s 103 13.165449 4 C py
14 -12.028068 1 O s 101 9.927245 4 C s
259 -9.563417 10 C pz 372 9.485231 14 O s
256 -9.404881 10 C s 317 8.867487 12 N pz
Vector 122 Occ=0.000000D+00 E= 5.042146D-01
MO Center= 2.0D-01, -8.1D-02, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.712513 6 C s 161 -8.284202 6 C py
198 -8.118286 8 C s 314 8.015561 12 N s
256 -7.951594 10 C s 372 -7.813050 14 O s
101 -6.300390 4 C s 43 5.789500 2 N s
200 -5.466896 8 C py 72 -5.218954 3 O s
Vector 123 Occ=0.000000D+00 E= 5.143867D-01
MO Center= -4.5D-01, -3.2D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.814301 6 C s 198 16.516337 8 C s
372 15.900538 14 O s 130 -13.997303 5 C s
101 -13.059979 4 C s 256 -11.450398 10 C s
131 -9.872644 5 C px 257 -9.303120 10 C px
314 -9.177581 12 N s 317 9.199391 12 N pz
Vector 124 Occ=0.000000D+00 E= 5.172653D-01
MO Center= 2.4D-01, 8.6D-01, 3.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.801928 6 C s 103 11.140381 4 C py
72 10.932032 3 O s 45 -9.984349 2 N py
101 9.760882 4 C s 343 -9.090565 13 O s
314 8.110767 12 N s 198 7.903952 8 C s
259 -7.789341 10 C pz 14 -7.698296 1 O s
Vector 125 Occ=0.000000D+00 E= 5.378222D-01
MO Center= -4.2D-03, 2.4D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 22.611326 10 C s 257 18.319915 10 C px
198 -16.915504 8 C s 159 -13.864908 6 C s
259 12.801133 10 C pz 343 10.669379 13 O s
126 -10.081510 5 C s 200 9.926315 8 C py
161 9.517961 6 C py 281 8.211290 11 C s
Vector 126 Occ=0.000000D+00 E= 5.406255D-01
MO Center= -2.9D-01, 9.9D-02, -1.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.245091 8 C s 159 -14.753518 6 C s
130 -12.828477 5 C s 14 -11.602709 1 O s
101 11.110090 4 C s 45 -10.267754 2 N py
281 9.649802 11 C s 155 9.519334 6 C s
43 9.006788 2 N s 72 7.597673 3 O s
Vector 127 Occ=0.000000D+00 E= 5.448265D-01
MO Center= 2.0D-01, 3.0D-01, 1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.783158 2 N s 72 -8.983218 3 O s
198 -8.638216 8 C s 103 -7.043863 4 C py
101 -6.446248 4 C s 372 -6.399615 14 O s
314 6.137987 12 N s 159 5.887500 6 C s
252 -5.585882 10 C s 130 5.500269 5 C s
Vector 128 Occ=0.000000D+00 E= 5.563093D-01
MO Center= 3.4D-01, 4.7D-01, 2.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.979117 6 C s 97 11.607183 4 C s
43 -9.926412 2 N s 256 -8.928186 10 C s
161 -8.578109 6 C py 126 -8.445556 5 C s
372 8.333456 14 O s 257 -8.267391 10 C px
252 7.915545 10 C s 200 -6.542838 8 C py
Vector 129 Occ=0.000000D+00 E= 5.590578D-01
MO Center= -3.4D-01, -4.4D-02, -4.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 26.407813 8 C s 130 -21.490306 5 C s
43 14.118270 2 N s 161 13.242035 6 C py
343 -10.513566 13 O s 372 9.559136 14 O s
14 -9.262604 1 O s 317 9.235106 12 N pz
200 9.121291 8 C py 131 -7.476584 5 C px
Vector 130 Occ=0.000000D+00 E= 5.714247D-01
MO Center= 5.5D-01, 8.9D-01, 7.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 12.484350 10 C s 161 9.390858 6 C py
257 7.705077 10 C px 200 7.533967 8 C py
259 6.727787 10 C pz 199 6.495359 8 C px
133 -6.416681 5 C pz 287 -6.152475 11 C py
159 -5.607471 6 C s 160 -5.206942 6 C px
Vector 131 Occ=0.000000D+00 E= 5.875458D-01
MO Center= -1.9D-01, 8.0D-01, 2.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.249085 6 C s 43 11.899263 2 N s
256 -8.281675 10 C s 97 -6.862539 4 C s
103 -6.438991 4 C py 132 6.418164 5 C py
14 -6.130287 1 O s 257 -5.728285 10 C px
252 -5.055610 10 C s 101 -5.013323 4 C s
Vector 132 Occ=0.000000D+00 E= 5.927276D-01
MO Center= 8.0D-01, 1.2D-01, 4.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.584307 6 C s 101 -7.846057 4 C s
256 -6.558270 10 C s 200 -5.282581 8 C py
343 4.700378 13 O s 372 -3.928217 14 O s
162 -3.759197 6 C pz 315 -3.528445 12 N px
390 3.068348 15 H s 104 -2.911489 4 C pz
Vector 133 Occ=0.000000D+00 E= 6.053320D-01
MO Center= 4.1D-01, 4.2D-01, 6.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 17.462008 12 N s 194 9.366925 8 C s
132 -8.189241 5 C py 343 -8.170649 13 O s
126 -7.763839 5 C s 72 7.432637 3 O s
258 7.230893 10 C py 155 -6.925313 6 C s
159 -6.352230 6 C s 198 -6.335115 8 C s
Vector 134 Occ=0.000000D+00 E= 6.183843D-01
MO Center= 4.7D-01, 1.3D-01, 2.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.966981 6 C s 101 -10.936549 4 C s
194 10.959248 8 C s 314 10.651832 12 N s
43 10.305519 2 N s 256 -8.667526 10 C s
343 -6.300035 13 O s 155 -6.179055 6 C s
259 -6.058320 10 C pz 252 -5.539678 10 C s
Vector 135 Occ=0.000000D+00 E= 6.299537D-01
MO Center= 6.4D-01, 8.5D-01, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.477537 5 C s 314 -8.504325 12 N s
198 -7.963604 8 C s 160 5.850201 6 C px
343 5.661140 13 O s 259 4.389970 10 C pz
101 4.317875 4 C s 97 4.031971 4 C s
317 -3.887178 12 N pz 161 -3.866612 6 C py
Vector 136 Occ=0.000000D+00 E= 6.444421D-01
MO Center= 9.4D-01, 1.1D+00, 1.0D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.875741 6 C s 101 -16.395925 4 C s
132 10.439814 5 C py 160 -8.969567 6 C px
155 -8.652633 6 C s 162 -8.520736 6 C pz
256 -8.188656 10 C s 102 -7.843616 4 C px
103 -7.676535 4 C py 104 -7.355493 4 C pz
Vector 137 Occ=0.000000D+00 E= 6.556132D-01
MO Center= 1.3D-01, -1.3D-02, 1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 16.000902 12 N s 252 -8.971908 10 C s
256 -6.923498 10 C s 343 -6.717981 13 O s
132 -6.051283 5 C py 103 5.406625 4 C py
97 -4.921044 4 C s 131 4.317347 5 C px
254 4.055611 10 C py 259 -3.916327 10 C pz
Vector 138 Occ=0.000000D+00 E= 6.663405D-01
MO Center= 1.2D+00, 9.5D-02, 8.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.959153 8 C s 194 9.497202 8 C s
43 9.404668 2 N s 281 9.275227 11 C s
126 8.750528 5 C s 130 -7.926424 5 C s
159 -7.385376 6 C s 155 -6.775035 6 C s
101 6.422397 4 C s 227 -6.351921 9 O s
Vector 139 Occ=0.000000D+00 E= 6.747761D-01
MO Center= 1.9D-01, 9.5D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.906785 4 C s 198 16.694315 8 C s
43 -15.007718 2 N s 130 -10.264114 5 C s
281 -8.776582 11 C s 287 6.678247 11 C py
155 -5.665135 6 C s 314 5.456098 12 N s
14 5.003663 1 O s 283 -4.657231 11 C py
Vector 140 Occ=0.000000D+00 E= 6.963998D-01
MO Center= 3.2D-01, 2.3D-01, 5.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.954403 8 C s 252 -10.729115 10 C s
281 9.472057 11 C s 161 -8.899897 6 C py
126 -8.679510 5 C s 198 -7.691283 8 C s
131 6.336181 5 C px 130 6.217821 5 C s
101 6.082154 4 C s 256 -5.511851 10 C s
Vector 141 Occ=0.000000D+00 E= 7.115605D-01
MO Center= 6.4D-02, 6.3D-01, 3.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.116820 6 C s 101 -16.408661 4 C s
194 -10.810924 8 C s 131 -8.518303 5 C px
97 8.104415 4 C s 126 -7.724333 5 C s
130 -7.327263 5 C s 160 -7.182485 6 C px
161 6.929720 6 C py 133 -6.774276 5 C pz
Vector 142 Occ=0.000000D+00 E= 7.155361D-01
MO Center= 1.0D-01, -1.9D-02, 4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.246887 5 C s 97 -11.805142 4 C s
252 -11.652630 10 C s 155 -9.217156 6 C s
101 -8.803302 4 C s 161 7.847529 6 C py
281 7.673324 11 C s 194 7.454302 8 C s
256 6.779209 10 C s 131 -6.199041 5 C px
Vector 143 Occ=0.000000D+00 E= 7.279964D-01
MO Center= 3.1D-01, 2.1D-01, 2.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.734161 10 C s 256 14.761823 10 C s
281 -11.066687 11 C s 198 -10.892648 8 C s
314 -10.471101 12 N s 159 -9.705746 6 C s
257 7.172833 10 C px 155 -6.596749 6 C s
259 6.484578 10 C pz 196 6.313711 8 C py
Vector 144 Occ=0.000000D+00 E= 7.458305D-01
MO Center= -3.4D-01, -6.5D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.423589 10 C s 198 -12.744846 8 C s
97 11.442483 4 C s 310 9.969504 12 N s
159 -9.614486 6 C s 257 9.094747 10 C px
281 -8.793295 11 C s 259 7.921888 10 C pz
130 7.578032 5 C s 314 -6.732242 12 N s
Vector 145 Occ=0.000000D+00 E= 7.525956D-01
MO Center= 1.4D-01, 8.8D-01, 8.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.823572 6 C s 39 -9.710267 2 N s
101 -8.446444 4 C s 198 7.197679 8 C s
155 -6.875071 6 C s 126 6.614425 5 C s
281 6.449392 11 C s 130 -5.898422 5 C s
310 -5.701170 12 N s 131 -5.225007 5 C px
Vector 146 Occ=0.000000D+00 E= 7.760602D-01
MO Center= 1.4D-01, 7.4D-02, 3.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.908650 8 C s 314 5.537355 12 N s
281 -5.483612 11 C s 310 -5.117751 12 N s
39 -4.840452 2 N s 227 -4.297897 9 O s
126 3.713493 5 C s 256 -2.835992 10 C s
198 2.638171 8 C s 99 -2.623396 4 C py
Vector 147 Occ=0.000000D+00 E= 7.790146D-01
MO Center= 1.1D-02, 3.7D-01, 3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 23.777928 11 C s 97 -14.356716 4 C s
155 -9.326636 6 C s 252 -9.158822 10 C s
257 8.247883 10 C px 159 -6.940184 6 C s
256 6.901478 10 C s 99 6.860859 4 C py
43 6.044857 2 N s 194 5.607680 8 C s
Vector 148 Occ=0.000000D+00 E= 7.964513D-01
MO Center= -1.3D-01, 9.6D-03, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.080966 10 C s 283 12.919297 11 C py
99 9.934223 4 C py 198 8.754734 8 C s
97 -7.927617 4 C s 253 -6.782070 10 C px
257 -5.247600 10 C px 282 -5.218820 11 C px
126 -5.110405 5 C s 196 -4.897252 8 C py
Vector 149 Occ=0.000000D+00 E= 8.067564D-01
MO Center= 8.0D-01, -9.7D-03, 4.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.302183 6 C s 198 9.892883 8 C s
97 -9.342629 4 C s 253 -9.302168 10 C px
101 -8.960659 4 C s 283 8.847646 11 C py
130 -8.766572 5 C s 195 -6.919689 8 C px
161 6.883925 6 C py 281 6.559303 11 C s
Vector 150 Occ=0.000000D+00 E= 8.364131D-01
MO Center= -7.1D-01, 1.9D+00, -1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.539537 6 C s 198 -7.958691 8 C s
101 -7.737373 4 C s 102 -6.652521 4 C px
130 4.997244 5 C s 44 4.345656 2 N px
43 3.748537 2 N s 161 -3.300043 6 C py
286 2.480408 11 C px 283 2.423835 11 C py
Vector 151 Occ=0.000000D+00 E= 8.459891D-01
MO Center= 2.3D-01, -9.1D-01, 3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.049309 4 C s 198 10.106524 8 C s
256 -9.443484 10 C s 257 -8.209101 10 C px
103 7.735978 4 C py 314 6.446589 12 N s
131 6.279969 5 C px 133 5.984972 5 C pz
200 -5.766786 8 C py 161 -5.711400 6 C py
Vector 152 Occ=0.000000D+00 E= 8.512897D-01
MO Center= 1.6D-01, -1.0D+00, 2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.759519 6 C s 198 -8.221566 8 C s
101 -7.363128 4 C s 252 -6.087862 10 C s
130 5.935599 5 C s 254 -5.320591 10 C py
196 4.665014 8 C py 227 4.653509 9 O s
104 -4.581719 4 C pz 281 4.501255 11 C s
Vector 153 Occ=0.000000D+00 E= 8.787896D-01
MO Center= -2.4D-01, -5.5D-01, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.213191 4 C s 39 -6.417105 2 N s
310 6.259340 12 N s 159 6.178577 6 C s
252 -6.171643 10 C s 314 -5.913860 12 N s
254 4.402549 10 C py 312 4.294396 12 N py
101 -4.103270 4 C s 281 -4.053436 11 C s
Vector 154 Occ=0.000000D+00 E= 8.836108D-01
MO Center= -5.1D-01, 1.2D+00, -6.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.184892 6 C s 43 14.346429 2 N s
101 -10.786727 4 C s 97 9.946959 4 C s
314 8.161640 12 N s 256 -7.619327 10 C s
14 -5.637040 1 O s 281 -5.395085 11 C s
126 -4.537281 5 C s 252 4.485254 10 C s
Vector 155 Occ=0.000000D+00 E= 8.938551D-01
MO Center= 3.8D-01, 1.1D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.404244 11 C s 97 -9.602498 4 C s
126 9.568931 5 C s 159 -9.361173 6 C s
314 -8.115742 12 N s 101 7.822354 4 C s
194 7.709230 8 C s 155 -7.422596 6 C s
160 4.458305 6 C px 128 -4.374682 5 C py
Vector 156 Occ=0.000000D+00 E= 9.054781D-01
MO Center= 2.5D-01, -2.4D-01, 3.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.851387 12 N s 155 -5.774213 6 C s
159 5.788257 6 C s 126 5.549384 5 C s
196 4.753421 8 C py 256 -4.383050 10 C s
39 -4.334905 2 N s 223 4.070042 9 O s
372 -3.766768 14 O s 343 -3.386273 13 O s
Vector 157 Occ=0.000000D+00 E= 9.414083D-01
MO Center= 2.1D-01, 6.9D-01, 4.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.326482 4 C s 39 -7.618749 2 N s
252 -6.432950 10 C s 283 -6.076107 11 C py
281 -5.621546 11 C s 310 5.431788 12 N s
43 -4.544228 2 N s 100 -3.898238 4 C pz
101 -3.259521 4 C s 129 2.773483 5 C pz
Vector 158 Occ=0.000000D+00 E= 9.590161D-01
MO Center= 5.2D-01, -2.2D-01, 6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 19.001561 6 C s 126 -17.245951 5 C s
252 17.025223 10 C s 281 -15.594177 11 C s
194 -9.998831 8 C s 97 9.640646 4 C s
128 7.720926 5 C py 156 -7.423351 6 C px
195 6.066422 8 C px 254 5.794008 10 C py
Vector 159 Occ=0.000000D+00 E= 9.743010D-01
MO Center= 3.6D-01, 8.6D-01, 1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.957903 10 C s 155 5.846200 6 C s
126 -4.853260 5 C s 283 4.080506 11 C py
196 -3.649729 8 C py 72 -3.277570 3 O s
310 -3.166450 12 N s 194 -3.047947 8 C s
253 -2.933944 10 C px 257 2.857546 10 C px
Vector 160 Occ=0.000000D+00 E= 9.807983D-01
MO Center= 1.9D-01, -2.3D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -15.702173 11 C s 155 14.310420 6 C s
126 -11.832419 5 C s 252 11.395252 10 C s
39 9.354897 2 N s 254 8.439974 10 C py
159 8.061983 6 C s 194 -8.033329 8 C s
100 6.813855 4 C pz 128 6.807728 5 C py
Vector 161 Occ=0.000000D+00 E= 9.931037D-01
MO Center= 1.2D-01, 6.7D-01, 2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.440365 6 C s 198 4.302036 8 C s
256 -4.172356 10 C s 155 4.072309 6 C s
253 -3.941273 10 C px 97 3.657972 4 C s
310 3.608858 12 N s 259 -3.100436 10 C pz
195 -3.066512 8 C px 343 -3.025646 13 O s
Vector 162 Occ=0.000000D+00 E= 1.034212D+00
MO Center= 3.8D-02, 7.1D-01, -2.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.609392 4 C pz 68 3.117572 3 O s
43 3.057828 2 N s 99 -2.875804 4 C py
281 -2.825626 11 C s 252 -2.740183 10 C s
41 -2.715217 2 N py 10 2.660465 1 O s
314 2.400781 12 N s 42 2.374524 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.044989D+00
MO Center= -5.4D-02, -1.7D+00, 6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.583003 12 N s 343 -5.211690 13 O s
281 4.323981 11 C s 126 4.012705 5 C s
372 -3.078133 14 O s 254 -2.770993 10 C py
312 -2.608667 12 N py 159 -2.579619 6 C s
342 2.562546 13 O pz 194 2.334145 8 C s
Vector 164 Occ=0.000000D+00 E= 1.055104D+00
MO Center= 3.5D-01, 2.5D-01, 1.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.540424 5 C s 155 -5.053217 6 C s
252 -4.845263 10 C s 198 -3.828414 8 C s
227 3.571365 9 O s 195 -3.424817 8 C px
100 -3.405392 4 C pz 156 2.789173 6 C px
256 2.667196 10 C s 223 2.561578 9 O s
Vector 165 Occ=0.000000D+00 E= 1.060004D+00
MO Center= -5.7D-01, 3.0D-01, -6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.459667 6 C s 256 -6.501093 10 C s
281 5.674816 11 C s 257 -5.064214 10 C px
200 -4.771069 8 C py 252 -3.882131 10 C s
198 3.715081 8 C s 101 -3.592757 4 C s
254 -3.462348 10 C py 43 -3.125672 2 N s
Vector 166 Occ=0.000000D+00 E= 1.070351D+00
MO Center= -3.1D-01, 7.2D-01, -5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.025792 10 C s 198 6.472836 8 C s
159 -5.599556 6 C s 101 5.168290 4 C s
194 5.150457 8 C s 253 -4.403920 10 C px
130 -4.101730 5 C s 97 -4.076883 4 C s
283 3.985636 11 C py 281 -3.630919 11 C s
Vector 167 Occ=0.000000D+00 E= 1.076666D+00
MO Center= -3.4D-01, 1.5D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.761768 4 C s 159 -12.031491 6 C s
133 9.010664 5 C pz 131 8.890374 5 C px
103 8.706150 4 C py 161 -8.632710 6 C py
281 -8.212890 11 C s 256 -7.771931 10 C s
252 7.454148 10 C s 314 6.599596 12 N s
Vector 168 Occ=0.000000D+00 E= 1.083430D+00
MO Center= -1.9D-01, 7.9D-02, 2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.716220 2 N s 159 9.444968 6 C s
72 -7.868541 3 O s 101 -7.066667 4 C s
314 4.962305 12 N s 97 4.935334 4 C s
39 4.904317 2 N s 343 -4.836103 13 O s
99 -4.322068 4 C py 310 3.662302 12 N s
Vector 169 Occ=0.000000D+00 E= 1.085555D+00
MO Center= 3.1D-01, 1.9D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.163448 2 N s 101 -6.464490 4 C s
159 6.152815 6 C s 281 -6.130322 11 C s
99 -4.701337 4 C py 72 -4.551717 3 O s
43 4.069964 2 N s 372 -4.014528 14 O s
131 -3.876488 5 C px 194 3.659630 8 C s
Vector 170 Occ=0.000000D+00 E= 1.092721D+00
MO Center= 1.0D-01, 3.1D-01, -4.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.341340 4 C s 281 -8.315763 11 C s
126 -7.064318 5 C s 159 -5.055826 6 C s
101 4.892584 4 C s 99 -4.511874 4 C py
155 4.117723 6 C s 43 -4.095311 2 N s
128 3.967976 5 C py 14 3.048831 1 O s
Vector 171 Occ=0.000000D+00 E= 1.098764D+00
MO Center= 4.1D-01, -2.8D-01, -7.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.116700 10 C s 97 5.964696 4 C s
257 5.551717 10 C px 199 4.993167 8 C px
281 -4.977622 11 C s 161 4.924488 6 C py
259 4.621803 10 C pz 198 -4.466083 8 C s
99 -4.055012 4 C py 101 -3.751294 4 C s
Vector 172 Occ=0.000000D+00 E= 1.110662D+00
MO Center= 6.3D-01, -4.6D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.806737 8 C s 43 -8.718218 2 N s
14 7.090671 1 O s 252 -6.115572 10 C s
200 -6.012167 8 C py 198 -5.239327 8 C s
101 5.195363 4 C s 372 -5.086274 14 O s
103 4.639664 4 C py 130 4.551481 5 C s
Vector 173 Occ=0.000000D+00 E= 1.119445D+00
MO Center= -8.4D-01, 1.1D+00, -1.1D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.024225 6 C s 97 6.500147 4 C s
101 6.494747 4 C s 198 5.398066 8 C s
281 -5.355018 11 C s 314 4.253545 12 N s
104 4.105024 4 C pz 131 3.626019 5 C px
72 3.559670 3 O s 310 3.152766 12 N s
Vector 174 Occ=0.000000D+00 E= 1.120946D+00
MO Center= -1.9D-02, -7.6D-03, 7.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.897404 6 C s 97 10.369623 4 C s
194 -9.709801 8 C s 101 -8.116731 4 C s
198 7.840530 8 C s 252 7.483545 10 C s
126 -6.831343 5 C s 130 -4.710745 5 C s
256 -4.532001 10 C s 131 -4.418161 5 C px
Vector 175 Occ=0.000000D+00 E= 1.132517D+00
MO Center= -2.5D-01, 2.6D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.444393 12 N s 126 -5.511086 5 C s
155 4.950661 6 C s 372 -4.809220 14 O s
194 -4.510047 8 C s 43 -4.388914 2 N s
343 -4.400901 13 O s 101 3.932091 4 C s
161 -3.903305 6 C py 159 -3.876815 6 C s
Vector 176 Occ=0.000000D+00 E= 1.144949D+00
MO Center= 6.5D-02, 7.8D-02, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.128266 8 C s 14 -9.651790 1 O s
194 8.120922 8 C s 281 7.764474 11 C s
343 -7.420353 13 O s 256 -6.510998 10 C s
97 -6.387298 4 C s 101 5.979890 4 C s
130 -5.692659 5 C s 372 5.086696 14 O s
Vector 177 Occ=0.000000D+00 E= 1.152170D+00
MO Center= 2.6D-01, -7.7D-01, 7.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.749289 5 C s 252 -8.090843 10 C s
72 4.693906 3 O s 101 -4.645972 4 C s
194 4.161657 8 C s 128 -3.974133 5 C py
159 3.763807 6 C s 14 -3.317672 1 O s
133 -2.998829 5 C pz 254 -2.746830 10 C py
Vector 178 Occ=0.000000D+00 E= 1.157865D+00
MO Center= -3.4D-01, -5.1D-01, 6.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -9.483151 8 C s 372 -9.266585 14 O s
130 8.823124 5 C s 343 8.743559 13 O s
281 8.597709 11 C s 14 -7.321666 1 O s
161 -5.852173 6 C py 126 -5.627050 5 C s
315 -5.631891 12 N px 317 -5.628693 12 N pz
Vector 179 Occ=0.000000D+00 E= 1.163474D+00
MO Center= -2.4D-01, 5.5D-01, -2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.748185 6 C s 126 10.041785 5 C s
198 9.290731 8 C s 43 7.447816 2 N s
130 -6.954713 5 C s 281 -6.380910 11 C s
101 6.202727 4 C s 72 -5.986292 3 O s
97 -5.682253 4 C s 99 -4.830080 4 C py
Vector 180 Occ=0.000000D+00 E= 1.175586D+00
MO Center= -5.6D-02, -1.0D+00, 2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.692026 4 C s 159 -14.322859 6 C s
198 12.570750 8 C s 314 -12.548495 12 N s
252 -7.605839 10 C s 130 -6.649238 5 C s
343 6.420642 13 O s 43 -6.325006 2 N s
133 5.478747 5 C pz 281 4.861469 11 C s
Vector 181 Occ=0.000000D+00 E= 1.178387D+00
MO Center= -2.2D-01, 1.2D+00, -3.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.864151 2 N s 159 10.988772 6 C s
72 -9.336430 3 O s 101 -8.478695 4 C s
130 -7.629763 5 C s 126 -7.350596 5 C s
103 -7.287050 4 C py 194 -7.277347 8 C s
97 7.065063 4 C s 198 6.535991 8 C s
Vector 182 Occ=0.000000D+00 E= 1.189834D+00
MO Center= 4.4D-01, -8.9D-01, 3.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -7.473328 10 C s 257 -7.151084 10 C px
159 6.991149 6 C s 126 -5.391737 5 C s
198 4.942227 8 C s 201 -4.781910 8 C pz
14 -4.429738 1 O s 200 -4.396042 8 C py
45 -3.801976 2 N py 314 -3.645840 12 N s
Vector 183 Occ=0.000000D+00 E= 1.203518D+00
MO Center= 1.2D+00, -6.3D-01, 7.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.127633 6 C s 256 -14.484737 10 C s
200 -10.351813 8 C py 257 -9.247226 10 C px
201 -6.092023 8 C pz 199 -5.610263 8 C px
161 -5.389119 6 C py 101 -5.164396 4 C s
72 -4.946918 3 O s 155 -4.956888 6 C s
Vector 184 Occ=0.000000D+00 E= 1.208022D+00
MO Center= 7.8D-02, -4.2D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.621920 12 N s 252 11.316824 10 C s
256 -11.133976 10 C s 194 -8.636496 8 C s
200 -8.141398 8 C py 101 7.854517 4 C s
155 7.583051 6 C s 257 -7.190434 10 C px
368 6.801127 14 O s 103 6.727159 4 C py
Vector 185 Occ=0.000000D+00 E= 1.210553D+00
MO Center= 4.8D-01, 3.8D-02, 5.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.638258 8 C s 281 9.639060 11 C s
256 7.265732 10 C s 126 -6.800535 5 C s
198 -6.828081 8 C s 99 6.382350 4 C py
223 -6.040195 9 O s 257 5.657488 10 C px
97 -5.419442 4 C s 200 5.155756 8 C py
Vector 186 Occ=0.000000D+00 E= 1.217160D+00
MO Center= 2.3D-02, 6.3D-01, -9.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -10.593185 8 C s 97 10.105312 4 C s
155 8.434831 6 C s 256 6.583640 10 C s
159 -6.470996 6 C s 257 5.635779 10 C px
200 5.359050 8 C py 14 4.799326 1 O s
161 4.690302 6 C py 130 -4.213543 5 C s
Vector 187 Occ=0.000000D+00 E= 1.230803D+00
MO Center= 2.7D-02, 8.3D-01, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.685350 4 C s 159 8.557865 6 C s
198 8.122775 8 C s 281 -6.785483 11 C s
256 -6.294678 10 C s 126 5.906562 5 C s
283 -4.867931 11 C py 72 -4.475686 3 O s
130 -4.456154 5 C s 194 -4.201772 8 C s
Vector 188 Occ=0.000000D+00 E= 1.235818D+00
MO Center= 1.5D-01, -1.1D-01, 3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.692596 1 O s 45 6.047557 2 N py
198 -5.792751 8 C s 72 -5.428510 3 O s
314 -5.238757 12 N s 195 5.180524 8 C px
256 5.203168 10 C s 252 5.001367 10 C s
223 -4.756958 9 O s 155 4.720462 6 C s
Vector 189 Occ=0.000000D+00 E= 1.247448D+00
MO Center= -1.4D-01, 2.9D-02, 2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.573376 8 C s 159 -12.852525 6 C s
72 11.043249 3 O s 283 10.213143 11 C py
130 -10.025379 5 C s 314 -9.234865 12 N s
161 9.101404 6 C py 194 -8.949933 8 C s
14 -8.803561 1 O s 252 8.839536 10 C s
Vector 190 Occ=0.000000D+00 E= 1.260425D+00
MO Center= 8.5D-02, 5.1D-01, 4.2D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.069082 5 C s 155 -16.238312 6 C s
281 14.080267 11 C s 43 -12.617716 2 N s
252 -8.893312 10 C s 128 -5.765016 5 C py
14 5.678650 1 O s 198 4.548610 8 C s
194 4.154734 8 C s 72 4.031175 3 O s
Vector 191 Occ=0.000000D+00 E= 1.272141D+00
MO Center= 9.5D-03, 3.0D-01, 1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.150178 13 O s 194 -7.169429 8 C s
126 -6.942643 5 C s 198 -5.894464 8 C s
372 -5.894592 14 O s 14 5.852110 1 O s
155 5.832396 6 C s 43 -5.298906 2 N s
252 5.216723 10 C s 317 -4.698639 12 N pz
Vector 192 Occ=0.000000D+00 E= 1.282139D+00
MO Center= -7.8D-01, -8.3D-01, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 16.640156 14 O s 343 -13.159310 13 O s
317 10.620279 12 N pz 315 9.843500 12 N px
10 -9.554770 1 O s 159 8.866336 6 C s
259 -8.233524 10 C pz 368 -8.250626 14 O s
14 8.183774 1 O s 256 -7.871767 10 C s
Vector 193 Occ=0.000000D+00 E= 1.294220D+00
MO Center= -7.2D-02, 1.3D+00, -3.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 17.388053 10 C s 72 -13.135834 3 O s
45 9.037324 2 N py 68 8.859299 3 O s
14 7.849185 1 O s 103 -7.079631 4 C py
314 -6.924958 12 N s 343 6.899305 13 O s
97 6.442065 4 C s 281 -6.227123 11 C s
Vector 194 Occ=0.000000D+00 E= 1.297202D+00
MO Center= -1.1D-01, -7.1D-01, 1.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 11.900197 12 N s 43 9.373973 2 N s
159 7.294889 6 C s 343 -7.330643 13 O s
256 -6.123178 10 C s 339 5.923855 13 O s
101 -5.487562 4 C s 310 -4.810242 12 N s
68 4.555144 3 O s 259 -4.522552 10 C pz
Vector 195 Occ=0.000000D+00 E= 1.312087D+00
MO Center= 1.6D-01, -1.0D-01, 1.0D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 20.196074 11 C s 97 -16.965733 4 C s
252 -15.905019 10 C s 155 -13.333091 6 C s
72 -10.733623 3 O s 195 -10.521901 8 C px
126 10.343379 5 C s 314 9.161220 12 N s
223 9.020114 9 O s 343 -8.517139 13 O s
Vector 196 Occ=0.000000D+00 E= 1.323629D+00
MO Center= 1.3D-01, 4.5D-01, 3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.831728 6 C s 155 -8.518268 6 C s
101 -8.007390 4 C s 43 7.800022 2 N s
314 7.452579 12 N s 281 -6.597280 11 C s
72 -6.288514 3 O s 194 5.899973 8 C s
97 -5.672856 4 C s 256 -4.632872 10 C s
Vector 197 Occ=0.000000D+00 E= 1.334442D+00
MO Center= -1.5D-01, -5.6D-01, 1.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 17.024259 8 C s 126 13.647159 5 C s
97 -12.190065 4 C s 130 -11.913199 5 C s
252 10.899331 10 C s 372 10.682278 14 O s
43 10.151523 2 N s 256 -9.176805 10 C s
159 8.799316 6 C s 343 -8.628056 13 O s
Vector 198 Occ=0.000000D+00 E= 1.339516D+00
MO Center= 3.7D-01, 5.3D-01, 3.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.929715 11 C s 126 -7.901011 5 C s
194 -6.613668 8 C s 372 5.978824 14 O s
198 5.763877 8 C s 223 5.349424 9 O s
343 -4.447747 13 O s 317 4.099718 12 N pz
196 4.066788 8 C py 259 -4.033540 10 C pz
Vector 199 Occ=0.000000D+00 E= 1.344307D+00
MO Center= 2.0D-01, 5.1D-01, 2.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 11.719956 13 O s 256 10.820957 10 C s
72 -10.350026 3 O s 101 -9.701283 4 C s
103 -9.256945 4 C py 257 9.066953 10 C px
161 8.650727 6 C py 259 8.355273 10 C pz
194 -8.011769 8 C s 372 -7.753747 14 O s
Vector 200 Occ=0.000000D+00 E= 1.366063D+00
MO Center= 1.2D-02, 1.5D-01, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -20.894930 11 C s 97 19.556282 4 C s
314 9.167550 12 N s 99 -9.069704 4 C py
283 -7.129186 11 C py 343 -6.553895 13 O s
198 5.358984 8 C s 252 5.273194 10 C s
161 5.091064 6 C py 339 5.046909 13 O s
Vector 201 Occ=0.000000D+00 E= 1.376657D+00
MO Center= 1.4D-01, 4.5D-01, 1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.705760 6 C s 97 -9.595182 4 C s
101 7.152926 4 C s 159 -7.068642 6 C s
100 -5.848359 4 C pz 127 -5.607490 5 C px
129 -4.511746 5 C pz 314 -4.347923 12 N s
98 -4.242338 4 C px 194 -4.079349 8 C s
Vector 202 Occ=0.000000D+00 E= 1.384290D+00
MO Center= 5.5D-01, -4.2D-01, 3.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.507331 6 C s 97 12.406112 4 C s
126 -10.339087 5 C s 196 -7.158215 8 C py
43 -5.385289 2 N s 72 4.741813 3 O s
128 4.263462 5 C py 157 -4.237902 6 C py
259 -3.623897 10 C pz 158 -3.507565 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.405175D+00
MO Center= 9.2D-02, 5.0D-01, 7.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.609235 4 C s 281 -10.201053 11 C s
159 9.881463 6 C s 314 6.138696 12 N s
253 -5.987344 10 C px 283 5.990007 11 C py
157 -5.552708 6 C py 43 -5.498035 2 N s
256 -5.020357 10 C s 101 -4.980817 4 C s
Vector 204 Occ=0.000000D+00 E= 1.421413D+00
MO Center= 6.2D-01, 2.2D-01, 4.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.907317 6 C s 194 -11.353769 8 C s
196 -8.399858 8 C py 281 8.387351 11 C s
198 6.296107 8 C s 126 -6.031090 5 C s
43 5.877255 2 N s 223 -5.674700 9 O s
157 -5.437775 6 C py 256 -5.396949 10 C s
Vector 205 Occ=0.000000D+00 E= 1.448157D+00
MO Center= 3.1D-01, 1.5D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 24.480883 10 C s 281 -18.671810 11 C s
194 -13.604746 8 C s 97 10.955363 4 C s
126 -8.715672 5 C s 155 6.733752 6 C s
159 6.748946 6 C s 132 4.388779 5 C py
282 -4.166745 11 C px 310 -4.163494 12 N s
Vector 206 Occ=0.000000D+00 E= 1.462933D+00
MO Center= 2.0D-01, 4.1D-01, 2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.706971 6 C s 97 11.395479 4 C s
159 -8.188975 6 C s 281 -7.111720 11 C s
101 6.784986 4 C s 126 -6.140631 5 C s
314 -5.343126 12 N s 310 4.627983 12 N s
252 3.878245 10 C s 39 -3.823758 2 N s
Vector 207 Occ=0.000000D+00 E= 1.474306D+00
MO Center= -4.5D-01, 5.8D-01, -6.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.624698 6 C s 97 7.959069 4 C s
101 -7.718143 4 C s 39 -5.907417 2 N s
314 -5.583691 12 N s 343 4.974839 13 O s
103 -4.829919 4 C py 194 -4.349760 8 C s
281 -4.189833 11 C s 131 -3.791633 5 C px
Vector 208 Occ=0.000000D+00 E= 1.490847D+00
MO Center= 1.6D-01, 5.9D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -18.197905 11 C s 97 17.097314 4 C s
252 14.969855 10 C s 155 14.309375 6 C s
126 -12.985779 5 C s 194 -11.316782 8 C s
43 -7.439698 2 N s 99 -5.754007 4 C py
195 5.484413 8 C px 223 -5.373276 9 O s
Vector 209 Occ=0.000000D+00 E= 1.499027D+00
MO Center= 3.4D-02, 6.9D-01, 1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 6.675644 11 C py 99 6.190517 4 C py
97 -6.026591 4 C s 253 -4.324663 10 C px
252 4.254164 10 C s 126 -4.219496 5 C s
161 4.219044 6 C py 132 -3.884064 5 C py
310 -3.691223 12 N s 156 3.200334 6 C px
Vector 210 Occ=0.000000D+00 E= 1.511850D+00
MO Center= -5.4D-01, 4.7D-01, -5.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 14.652318 11 C s 97 -7.318745 4 C s
252 -6.628038 10 C s 99 3.693333 4 C py
198 3.313184 8 C s 130 -2.931088 5 C s
43 2.906976 2 N s 39 2.835788 2 N s
100 2.827984 4 C pz 157 -2.479318 6 C py
Vector 211 Occ=0.000000D+00 E= 1.527347D+00
MO Center= -2.2D-02, 6.4D-02, 6.1D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.029353 5 C s 155 -7.991928 6 C s
97 -6.318610 4 C s 223 6.143974 9 O s
198 5.916342 8 C s 195 -3.996055 8 C px
130 -3.928181 5 C s 132 3.531570 5 C py
43 3.306770 2 N s 103 -3.139905 4 C py
Vector 212 Occ=0.000000D+00 E= 1.547008D+00
MO Center= -2.8D-01, -8.7D-01, 2.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.397221 4 C s 159 -9.027965 6 C s
283 -8.995585 11 C py 155 7.241506 6 C s
99 -6.322439 4 C py 198 -5.953618 8 C s
39 -5.147827 2 N s 100 -4.862529 4 C pz
253 4.845055 10 C px 101 4.771154 4 C s
Vector 213 Occ=0.000000D+00 E= 1.579528D+00
MO Center= 4.8D-01, 7.1D-01, 6.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.173750 5 C s 198 6.300877 8 C s
314 -3.811372 12 N s 101 3.334474 4 C s
281 3.095875 11 C s 257 -2.916017 10 C px
132 2.849154 5 C py 390 -2.755635 15 H s
194 2.660195 8 C s 160 2.643502 6 C px
Vector 214 Occ=0.000000D+00 E= 1.599262D+00
MO Center= 5.1D-01, -1.6D-01, 5.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.835899 6 C s 194 -10.879545 8 C s
126 -9.765385 5 C s 196 -4.722994 8 C py
39 4.146330 2 N s 254 4.049694 10 C py
157 -4.001904 6 C py 281 -3.638793 11 C s
160 -2.954974 6 C px 101 -2.931258 4 C s
Vector 215 Occ=0.000000D+00 E= 1.622738D+00
MO Center= 1.2D-01, 7.9D-01, 2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.481170 6 C s 281 -6.088105 11 C s
252 5.790813 10 C s 256 -3.914150 10 C s
254 3.597038 10 C py 101 -3.503204 4 C s
310 3.512784 12 N s 194 -3.350653 8 C s
223 -3.268351 9 O s 257 -3.281536 10 C px
Vector 216 Occ=0.000000D+00 E= 1.669672D+00
MO Center= -5.3D-01, 7.2D-01, -6.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.405211 2 N s 194 3.426870 8 C s
198 -3.003051 8 C s 159 2.905678 6 C s
41 -2.570288 2 N py 254 -2.499550 10 C py
100 2.443640 4 C pz 103 -2.430169 4 C py
101 -2.318124 4 C s 310 -2.245110 12 N s
Vector 217 Occ=0.000000D+00 E= 1.679362D+00
MO Center= 1.2D+00, -3.9D-01, 7.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.691351 6 C s 200 -3.975625 8 C py
256 -3.767121 10 C s 257 -3.289361 10 C px
253 3.090864 10 C px 281 -2.927676 11 C s
314 -2.928798 12 N s 198 -2.881713 8 C s
39 2.809214 2 N s 170 -2.755943 6 C dxy
Vector 218 Occ=0.000000D+00 E= 1.697309D+00
MO Center= 2.7D-01, -5.4D-01, 2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 12.344823 11 C s 310 -9.822379 12 N s
155 -9.120719 6 C s 126 8.843672 5 C s
39 -8.258059 2 N s 254 -7.311654 10 C py
194 7.176569 8 C s 312 -5.329322 12 N py
99 4.043239 4 C py 100 -4.058043 4 C pz
Vector 219 Occ=0.000000D+00 E= 1.703143D+00
MO Center= 1.3D-01, 2.7D-01, -5.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.229898 2 N pz 159 3.134723 6 C s
99 -2.903913 4 C py 101 -2.896277 4 C s
281 -2.869454 11 C s 39 2.654954 2 N s
103 -2.626766 4 C py 155 2.581557 6 C s
310 -2.394985 12 N s 194 2.327346 8 C s
Vector 220 Occ=0.000000D+00 E= 1.729530D+00
MO Center= -1.6D-01, -8.5D-01, 1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.199170 11 C py 99 5.912312 4 C py
97 -4.992060 4 C s 281 4.011973 11 C s
196 -3.970448 8 C py 198 -3.642382 8 C s
253 -3.247390 10 C px 223 -3.105920 9 O s
310 -3.006570 12 N s 252 2.772812 10 C s
Vector 221 Occ=0.000000D+00 E= 1.754064D+00
MO Center= 3.1D-01, -3.1D-01, 1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.036403 6 C s 101 -3.871504 4 C s
310 3.503289 12 N s 41 -3.457066 2 N py
100 3.243568 4 C pz 194 -3.197510 8 C s
103 -3.002591 4 C py 126 -2.767621 5 C s
252 2.524018 10 C s 68 2.051143 3 O s
Vector 222 Occ=0.000000D+00 E= 1.791206D+00
MO Center= 1.2D-01, -1.4D+00, 5.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.861661 12 N s 368 -3.834304 14 O s
313 -3.658202 12 N pz 311 -3.618573 12 N px
252 3.256967 10 C s 339 3.199915 13 O s
39 2.934768 2 N s 281 -2.852131 11 C s
43 -2.792803 2 N s 314 -2.649387 12 N s
Vector 223 Occ=0.000000D+00 E= 1.806651D+00
MO Center= -5.3D-01, 9.0D-01, -4.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.050310 1 O s 42 4.009848 2 N pz
99 -3.775320 4 C py 43 3.500266 2 N s
281 -3.354776 11 C s 126 -3.313934 5 C s
155 3.053129 6 C s 41 2.828736 2 N py
68 -2.603269 3 O s 40 2.356549 2 N px
Vector 224 Occ=0.000000D+00 E= 1.821735D+00
MO Center= -5.9D-01, 5.6D-01, -7.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.393419 2 N py 68 -4.110943 3 O s
252 3.707164 10 C s 43 -3.122024 2 N s
42 2.924050 2 N pz 10 2.848693 1 O s
101 2.328528 4 C s 14 2.144894 1 O s
159 -2.067295 6 C s 100 -2.046491 4 C pz
Vector 225 Occ=0.000000D+00 E= 1.838590D+00
MO Center= -2.2D-01, 9.7D-01, -2.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.595315 12 N s 256 -5.871922 10 C s
126 -5.173423 5 C s 310 -5.062859 12 N s
97 -3.909678 4 C s 155 3.837408 6 C s
198 3.321236 8 C s 39 3.273143 2 N s
142 -2.892804 5 C dxz 257 -2.821295 10 C px
Vector 226 Occ=0.000000D+00 E= 1.845387D+00
MO Center= -2.7D-01, -2.3D-01, -1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.209731 2 N s 43 -7.159211 2 N s
159 -6.421933 6 C s 310 6.187597 12 N s
314 -6.089095 12 N s 256 5.554804 10 C s
101 4.055668 4 C s 283 3.941287 11 C py
97 -3.646839 4 C s 198 -3.351484 8 C s
Vector 227 Occ=0.000000D+00 E= 1.876318D+00
MO Center= 1.0D-01, 7.2D-02, 4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.266159 2 N s 310 -5.423092 12 N s
155 -3.852662 6 C s 43 -2.961441 2 N s
194 -2.846029 8 C s 339 2.838268 13 O s
172 -2.793983 6 C dyy 314 2.768732 12 N s
159 -2.742203 6 C s 142 2.602371 5 C dxz
Vector 228 Occ=0.000000D+00 E= 1.883529D+00
MO Center= -5.5D-01, 1.6D-01, -2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -6.411032 12 N s 99 6.152290 4 C py
283 6.108102 11 C py 97 -5.577195 4 C s
281 5.134291 11 C s 314 4.997093 12 N s
159 4.627222 6 C s 256 -4.261434 10 C s
155 -3.619040 6 C s 39 -2.762337 2 N s
Vector 229 Occ=0.000000D+00 E= 1.898882D+00
MO Center= 6.8D-02, -4.8D-01, 3.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 5.229820 11 C py 310 4.574753 12 N s
97 -4.465420 4 C s 252 3.798629 10 C s
198 -3.523062 8 C s 99 3.083746 4 C py
130 2.708344 5 C s 115 2.405036 4 C dyz
253 -2.222347 10 C px 372 -2.231711 14 O s
Vector 230 Occ=0.000000D+00 E= 1.910632D+00
MO Center= 1.9D-01, 4.1D-02, -7.7D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.223549 2 N s 310 -5.305117 12 N s
256 -4.829623 10 C s 314 4.684499 12 N s
161 -3.618259 6 C py 257 -3.585612 10 C px
43 -3.200033 2 N s 200 -3.140086 8 C py
223 2.906532 9 O s 101 2.707852 4 C s
Vector 231 Occ=0.000000D+00 E= 1.938816D+00
MO Center= -1.8D-01, 7.5D-01, -2.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.048046 2 N s 97 -5.289838 4 C s
314 -4.912087 12 N s 115 -3.494211 4 C dyz
252 3.508676 10 C s 310 3.501599 12 N s
389 3.224295 15 H s 112 -2.934174 4 C dxy
144 -2.929832 5 C dyz 256 2.922185 10 C s
Vector 232 Occ=0.000000D+00 E= 1.958057D+00
MO Center= -5.9D-02, 9.1D-02, 1.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.769289 4 C s 283 -7.676814 11 C py
99 -5.770354 4 C py 281 -4.188885 11 C s
253 3.928778 10 C px 43 -3.468951 2 N s
155 3.310468 6 C s 143 3.282843 5 C dyy
389 -2.859455 15 H s 126 -2.768435 5 C s
Vector 233 Occ=0.000000D+00 E= 2.076438D+00
MO Center= 4.8D-01, -1.3D+00, 6.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.554807 12 N s 198 -3.661795 8 C s
298 3.422436 11 C dyy 194 -2.849726 8 C s
253 2.694163 10 C px 130 2.480949 5 C s
248 -2.484842 10 C s 266 -2.414258 10 C dxx
211 2.296751 8 C dyy 223 -2.300153 9 O s
Vector 234 Occ=0.000000D+00 E= 2.088995D+00
MO Center= 6.2D-01, 2.2D-02, 2.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.743247 2 N s 122 3.809124 5 C s
298 3.673471 11 C dyy 143 3.483953 5 C dyy
151 -3.274729 6 C s 93 -3.083969 4 C s
169 -3.082486 6 C dxx 389 -2.770582 15 H s
176 2.736083 7 H s 172 -2.434164 6 C dyy
Vector 235 Occ=0.000000D+00 E= 2.099747D+00
MO Center= -6.4D-01, 1.4D+00, -1.0D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.737141 11 C s 252 -6.536140 10 C s
126 6.003775 5 C s 97 -5.210274 4 C s
194 4.497083 8 C s 155 -4.032732 6 C s
310 -3.427123 12 N s 198 3.054844 8 C s
254 -3.036377 10 C py 176 -2.779930 7 H s
Vector 236 Occ=0.000000D+00 E= 2.123211D+00
MO Center= 7.9D-03, -1.5D+00, 3.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.754378 10 C s 281 -4.013291 11 C s
254 3.110477 10 C py 194 -3.042446 8 C s
126 -2.448314 5 C s 155 2.184659 6 C s
97 2.135514 4 C s 39 2.005455 2 N s
314 1.927323 12 N s 198 1.894307 8 C s
Vector 237 Occ=0.000000D+00 E= 2.214428D+00
MO Center= -3.7D-01, -1.8D-01, -1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 8.201354 10 C s 198 -7.411662 8 C s
257 5.254759 10 C px 143 4.693555 5 C dyy
389 -4.637013 15 H s 310 4.580324 12 N s
259 4.185429 10 C pz 130 3.676922 5 C s
287 -3.456598 11 C py 200 3.378767 8 C py
Vector 238 Occ=0.000000D+00 E= 2.243429D+00
MO Center= -8.2D-02, 2.2D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 6.461327 7 H s 143 6.223843 5 C dyy
389 -5.531661 15 H s 171 -5.294818 6 C dxz
151 -4.775426 6 C s 281 4.734137 11 C s
122 4.484907 5 C s 169 -4.313226 6 C dxx
310 -3.994112 12 N s 174 -3.429158 6 C dzz
Vector 239 Occ=0.000000D+00 E= 2.290342D+00
MO Center= -4.1D-01, 1.5D-01, -3.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.704812 7 H s 314 -3.546036 12 N s
389 -3.457126 15 H s 155 3.391492 6 C s
143 3.289472 5 C dyy 171 -3.094393 6 C dxz
126 -2.912462 5 C s 169 -2.525247 6 C dxx
151 -2.317490 6 C s 194 -2.265420 8 C s
Vector 240 Occ=0.000000D+00 E= 2.312874D+00
MO Center= -4.5D-01, -1.2D-01, -2.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.886337 2 N s 143 -2.471008 5 C dyy
122 -2.277940 5 C s 114 2.228644 4 C dyy
298 -2.234840 11 C dyy 93 2.215855 4 C s
248 2.130433 10 C s 151 2.119747 6 C s
296 2.078058 11 C dxy 389 2.077976 15 H s
Vector 241 Occ=0.000000D+00 E= 2.380927D+00
MO Center= 1.5D-01, -8.4D-01, 2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 -3.759417 12 N s 298 3.632797 11 C dyy
195 -3.340060 8 C px 283 3.249743 11 C py
159 3.148598 6 C s 97 -3.052307 4 C s
266 -2.971078 10 C dxx 99 2.954102 4 C py
281 2.929444 11 C s 93 -2.367888 4 C s
Vector 242 Occ=0.000000D+00 E= 2.426165D+00
MO Center= 2.5D-01, -1.7D-01, 2.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.892386 6 C s 176 6.040908 7 H s
389 -5.390668 15 H s 170 -5.058301 6 C dxy
298 -5.034617 11 C dyy 126 -4.733703 5 C s
171 -4.692866 6 C dxz 209 -4.641752 8 C dxy
39 4.580388 2 N s 143 4.393333 5 C dyy
Vector 243 Occ=0.000000D+00 E= 2.495788D+00
MO Center= -2.5D-01, -1.4D+00, 2.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.178331 12 N s 314 -5.763431 12 N s
368 -5.177185 14 O s 339 -5.108792 13 O s
223 -3.766170 9 O s 68 -3.375045 3 O s
194 2.575786 8 C s 252 2.438109 10 C s
312 -2.363812 12 N py 39 2.324991 2 N s
Vector 244 Occ=0.000000D+00 E= 2.509752D+00
MO Center= -5.8D-01, 1.6D+00, -1.0D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.489625 2 N s 68 -6.790868 3 O s
10 -4.847670 1 O s 310 -4.161025 12 N s
281 3.948993 11 C s 97 -3.834807 4 C s
70 3.595276 3 O py 101 -3.553472 4 C s
43 -3.336131 2 N s 159 3.292484 6 C s
Vector 245 Occ=0.000000D+00 E= 2.521779D+00
MO Center= 5.5D-02, 8.3D-01, -2.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.561561 7 H s 143 2.998842 5 C dyy
389 -2.957711 15 H s 170 -2.814248 6 C dxy
209 -2.784544 8 C dxy 252 -2.725405 10 C s
171 -2.689476 6 C dxz 113 -2.612301 4 C dxz
39 2.500276 2 N s 126 2.472759 5 C s
Vector 246 Occ=0.000000D+00 E= 2.536311D+00
MO Center= 6.0D-01, -9.8D-01, 4.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -5.458364 14 O s 159 5.147053 6 C s
256 -5.130490 10 C s 223 4.617658 9 O s
155 -4.292673 6 C s 209 3.954786 8 C dxy
257 -3.520733 10 C px 200 -3.245588 8 C py
281 -3.070830 11 C s 170 2.984911 6 C dxy
Vector 247 Occ=0.000000D+00 E= 2.560075D+00
MO Center= 2.7D-01, -1.2D+00, 3.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.203414 13 O s 223 -6.430636 9 O s
10 4.998939 1 O s 313 -4.777711 12 N pz
281 -4.702827 11 C s 195 4.331307 8 C px
155 4.285535 6 C s 368 -3.908068 14 O s
97 3.882805 4 C s 252 3.833664 10 C s
Vector 248 Occ=0.000000D+00 E= 2.571560D+00
MO Center= -7.5D-01, 1.0D+00, -1.2D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.338644 1 O s 159 6.633142 6 C s
68 -6.158302 3 O s 41 5.865692 2 N py
101 -4.604834 4 C s 42 4.285566 2 N pz
339 -3.642194 13 O s 13 3.548709 1 O pz
99 -3.514763 4 C py 72 -3.333326 3 O s
Vector 249 Occ=0.000000D+00 E= 2.598166D+00
MO Center= 6.6D-01, -1.3D+00, 4.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.451977 9 O s 159 -6.475703 6 C s
368 -3.884617 14 O s 256 3.701834 10 C s
194 -3.535617 8 C s 101 3.374266 4 C s
190 -3.351177 8 C s 252 -3.056404 10 C s
200 3.027910 8 C py 310 2.936969 12 N s
Vector 250 Occ=0.000000D+00 E= 2.681734D+00
MO Center= -1.9D-01, -1.7D+00, 4.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.381549 12 N s 97 3.369106 4 C s
281 -3.168461 11 C s 343 -2.918464 13 O s
372 -2.788331 14 O s 43 -2.691791 2 N s
326 2.441990 12 N dxz 256 -2.323558 10 C s
368 2.262297 14 O s 14 2.049705 1 O s
Vector 251 Occ=0.000000D+00 E= 2.689641D+00
MO Center= -7.5D-01, 1.9D+00, -1.2D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.799017 2 N s 314 3.629345 12 N s
57 3.376732 2 N dyz 14 -3.104179 1 O s
72 -2.605901 3 O s 68 2.025664 3 O s
256 -1.973883 10 C s 343 -1.952081 13 O s
54 1.868658 2 N dxy 259 -1.870412 10 C pz
Vector 252 Occ=0.000000D+00 E= 2.747770D+00
MO Center= 5.8D-01, 3.2D-01, 7.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.958013 8 C s 130 -3.880915 5 C s
252 3.200712 10 C s 283 3.114999 11 C py
97 -2.688852 4 C s 39 2.301240 2 N s
310 -2.277560 12 N s 99 1.925443 4 C py
372 1.870786 14 O s 101 1.800174 4 C s
Vector 253 Occ=0.000000D+00 E= 2.825584D+00
MO Center= 6.9D-01, 6.3D-01, 6.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.040340 2 N s 97 -2.523006 4 C s
223 2.248039 9 O s 159 -1.960128 6 C s
310 -1.848567 12 N s 314 -1.762972 12 N s
389 -1.761669 15 H s 283 1.702650 11 C py
196 1.515480 8 C py 101 1.501192 4 C s
Vector 254 Occ=0.000000D+00 E= 2.862942D+00
MO Center= 7.9D-01, 1.3D+00, 9.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.323306 7 H s 223 -3.920089 9 O s
155 3.700052 6 C s 97 -3.471978 4 C s
389 2.988126 15 H s 195 2.922785 8 C px
283 2.831131 11 C py 99 2.322058 4 C py
156 -2.275747 6 C px 159 2.270171 6 C s
Vector 255 Occ=0.000000D+00 E= 2.912960D+00
MO Center= 6.6D-01, 4.7D-01, 6.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.398880 5 C s 155 -5.937711 6 C s
128 -3.728274 5 C py 156 2.652513 6 C px
389 2.384721 15 H s 97 -2.197208 4 C s
252 -2.098513 10 C s 198 -2.007199 8 C s
158 1.960771 6 C pz 130 1.899358 5 C s
Vector 256 Occ=0.000000D+00 E= 2.932887D+00
MO Center= -8.8D-02, 1.0D-01, -1.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -4.810540 11 C s 155 4.396889 6 C s
126 -2.755761 5 C s 99 -2.297171 4 C py
389 -2.196646 15 H s 176 2.178938 7 H s
143 2.154167 5 C dyy 161 2.060264 6 C py
151 -1.955451 6 C s 223 -1.895559 9 O s
Vector 257 Occ=0.000000D+00 E= 2.948278D+00
MO Center= 5.0D-01, 3.0D-01, 4.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.655649 6 C s 314 3.012422 12 N s
126 -2.937370 5 C s 176 1.836120 7 H s
223 -1.840287 9 O s 156 -1.816496 6 C px
158 -1.692702 6 C pz 159 -1.677549 6 C s
101 1.494611 4 C s 151 -1.463796 6 C s
Vector 258 Occ=0.000000D+00 E= 2.975797D+00
MO Center= 5.9D-01, 3.5D-01, 5.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.065316 6 C s 256 4.670770 10 C s
159 -4.491291 6 C s 126 -3.709742 5 C s
200 2.648597 8 C py 252 2.478282 10 C s
194 -2.414152 8 C s 287 -2.415640 11 C py
389 -2.418225 15 H s 161 2.345980 6 C py
Vector 259 Occ=0.000000D+00 E= 3.048977D+00
MO Center= -3.8D-02, 1.5D-01, 1.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.513890 5 C s 314 1.886945 12 N s
155 -1.761026 6 C s 252 -1.689499 10 C s
343 -1.595044 13 O s 122 -1.448237 5 C s
41 1.347177 2 N py 159 -1.333677 6 C s
68 -1.288792 3 O s 339 1.232107 13 O s
Vector 260 Occ=0.000000D+00 E= 3.080572D+00
MO Center= 4.6D-01, 4.9D-01, 4.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.055704 5 C s 155 -4.540886 6 C s
198 3.471590 8 C s 314 3.174023 12 N s
43 2.962448 2 N s 128 -2.575823 5 C py
97 -2.260968 4 C s 10 2.214275 1 O s
310 -2.046606 12 N s 122 -2.026298 5 C s
Vector 261 Occ=0.000000D+00 E= 3.099128D+00
MO Center= 3.7D-01, 5.3D-01, 3.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.414054 10 C s 159 3.400864 6 C s
155 2.560707 6 C s 281 -2.132503 11 C s
39 2.111052 2 N s 101 -1.966578 4 C s
14 -1.761164 1 O s 10 1.726247 1 O s
368 1.593112 14 O s 99 -1.553948 4 C py
Vector 262 Occ=0.000000D+00 E= 3.132972D+00
MO Center= -1.3D-01, 2.2D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.454513 6 C s 101 3.265251 4 C s
14 2.947426 1 O s 43 -2.944254 2 N s
97 -2.731962 4 C s 372 2.257120 14 O s
155 1.898300 6 C s 267 1.890714 10 C dxy
10 -1.877358 1 O s 343 -1.748004 13 O s
Vector 263 Occ=0.000000D+00 E= 3.149769D+00
MO Center= 5.8D-01, -1.6D-01, 4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.184652 9 O s 198 6.308743 8 C s
155 -6.129404 6 C s 126 4.711711 5 C s
372 4.043441 14 O s 130 -3.817498 5 C s
101 2.861329 4 C s 194 2.839050 8 C s
159 -2.799220 6 C s 195 -2.812282 8 C px
Vector 264 Occ=0.000000D+00 E= 3.162838D+00
MO Center= 5.0D-01, -9.3D-01, 6.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.850420 12 N s 343 -6.195120 13 O s
339 5.836308 13 O s 223 4.688818 9 O s
198 4.011566 8 C s 126 3.433365 5 C s
256 -2.828295 10 C s 281 2.739445 11 C s
155 -2.513301 6 C s 130 -2.258427 5 C s
Vector 265 Occ=0.000000D+00 E= 3.180008D+00
MO Center= -5.7D-02, 4.6D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.765238 6 C s 314 -3.444256 12 N s
126 -2.962041 5 C s 194 -2.639943 8 C s
283 -2.615327 11 C py 368 -2.273853 14 O s
372 2.131028 14 O s 72 2.080446 3 O s
128 1.804665 5 C py 99 -1.762122 4 C py
Vector 266 Occ=0.000000D+00 E= 3.209521D+00
MO Center= -2.1D-01, 1.6D-01, -3.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.203911 2 N s 72 -7.647163 3 O s
101 -6.859997 4 C s 103 -5.413318 4 C py
314 -5.308368 12 N s 68 5.186441 3 O s
368 -5.132116 14 O s 372 4.891325 14 O s
10 4.794432 1 O s 223 4.548233 9 O s
Vector 267 Occ=0.000000D+00 E= 3.232705D+00
MO Center= -4.4D-01, 9.2D-01, -8.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.081545 1 O s 10 -8.706707 1 O s
43 -6.922648 2 N s 72 -5.383127 3 O s
45 5.253574 2 N py 198 -4.874665 8 C s
46 3.944998 2 N pz 314 -3.328967 12 N s
343 3.301454 13 O s 126 2.807449 5 C s
Vector 268 Occ=0.000000D+00 E= 3.237964D+00
MO Center= 1.9D-01, 1.3D+00, -6.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.468672 3 O s 101 6.575129 4 C s
159 -6.589366 6 C s 68 -6.200306 3 O s
103 5.083086 4 C py 45 -4.953936 2 N py
43 -4.138343 2 N s 194 3.989758 8 C s
155 -3.829969 6 C s 39 -3.442055 2 N s
Vector 269 Occ=0.000000D+00 E= 3.252999D+00
MO Center= -1.7D-01, -8.3D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 10.313683 14 O s 343 -8.972980 13 O s
368 -7.422466 14 O s 339 5.976768 13 O s
317 5.912984 12 N pz 315 5.085969 12 N px
14 4.989169 1 O s 10 -4.555816 1 O s
159 3.573107 6 C s 198 3.462313 8 C s
Vector 270 Occ=0.000000D+00 E= 3.260801D+00
MO Center= 2.3D-01, -9.3D-02, 1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 7.431198 14 O s 72 6.451145 3 O s
223 -6.131897 9 O s 343 -6.081325 13 O s
14 -5.809183 1 O s 368 -5.409135 14 O s
68 -5.376970 3 O s 10 5.121579 1 O s
339 4.797694 13 O s 155 3.965868 6 C s
Vector 271 Occ=0.000000D+00 E= 3.262621D+00
MO Center= -8.4D-02, -2.6D-01, 2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.372243 12 N s 43 9.095379 2 N s
72 -8.353189 3 O s 343 -7.665762 13 O s
159 7.353834 6 C s 101 -6.559521 4 C s
339 6.088857 13 O s 68 5.663107 3 O s
368 4.107303 14 O s 256 -3.621268 10 C s
Vector 272 Occ=0.000000D+00 E= 3.292321D+00
MO Center= 6.4D-01, 6.1D-01, 5.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.111154 9 O s 252 -5.734764 10 C s
198 4.882687 8 C s 72 3.727162 3 O s
97 3.186760 4 C s 68 -2.830286 3 O s
101 2.726284 4 C s 43 -2.696195 2 N s
195 -2.661464 8 C px 130 -2.438372 5 C s
Vector 273 Occ=0.000000D+00 E= 3.302689D+00
MO Center= -6.7D-03, -2.7D-03, 1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.292370 13 O s 72 -6.032837 3 O s
314 -5.313265 12 N s 198 -4.995739 8 C s
68 4.336662 3 O s 256 4.202835 10 C s
259 4.078137 10 C pz 372 -4.023795 14 O s
317 -3.904203 12 N pz 315 -3.869237 12 N px
Vector 274 Occ=0.000000D+00 E= 3.336388D+00
MO Center= 3.0D-01, 4.3D-01, 3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.847823 9 O s 252 -4.099883 10 C s
159 -3.397268 6 C s 126 3.345054 5 C s
195 -2.952299 8 C px 10 -2.699694 1 O s
43 -2.366348 2 N s 372 -2.060425 14 O s
368 2.039659 14 O s 155 -1.879021 6 C s
Vector 275 Occ=0.000000D+00 E= 3.345336D+00
MO Center= 3.9D-01, 6.7D-01, 4.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.464429 10 C s 194 -3.866620 8 C s
198 2.323916 8 C s 126 -2.257744 5 C s
372 2.247508 14 O s 314 -2.172209 12 N s
130 -2.141028 5 C s 368 -1.913976 14 O s
248 -1.772334 10 C s 281 1.750509 11 C s
Vector 276 Occ=0.000000D+00 E= 3.364210D+00
MO Center= 3.4D-01, 2.6D-01, 3.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.315012 4 C s 43 -2.885142 2 N s
159 2.573345 6 C s 14 2.399596 1 O s
126 -2.313957 5 C s 314 2.201787 12 N s
176 1.869388 7 H s 93 -1.837651 4 C s
45 1.615582 2 N py 194 -1.585952 8 C s
Vector 277 Occ=0.000000D+00 E= 3.382489D+00
MO Center= 4.6D-01, 8.8D-01, 4.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.019102 6 C s 194 -6.200971 8 C s
97 4.206689 4 C s 281 -4.147391 11 C s
128 4.109599 5 C py 126 -3.553090 5 C s
198 3.363030 8 C s 256 -3.073235 10 C s
99 -2.837741 4 C py 157 -2.819492 6 C py
Vector 278 Occ=0.000000D+00 E= 3.407825D+00
MO Center= 5.4D-01, 6.1D-01, 6.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.964314 5 C s 159 -6.132816 6 C s
256 4.890961 10 C s 343 4.435267 13 O s
339 -3.381996 13 O s 259 3.038614 10 C pz
314 -2.925283 12 N s 257 2.871336 10 C px
97 -2.835753 4 C s 194 2.763234 8 C s
Vector 279 Occ=0.000000D+00 E= 3.452859D+00
MO Center= 9.7D-01, 3.7D-01, 8.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.898624 6 C s 126 5.621408 5 C s
194 4.554831 8 C s 97 -3.543907 4 C s
252 -3.313378 10 C s 281 2.374229 11 C s
156 2.335924 6 C px 128 -2.290233 5 C py
158 2.131010 6 C pz 310 2.103473 12 N s
Vector 280 Occ=0.000000D+00 E= 3.468155D+00
MO Center= 8.2D-01, -5.6D-02, 6.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.016817 6 C s 339 -2.743253 13 O s
97 2.679480 4 C s 101 -2.331058 4 C s
157 -1.888361 6 C py 343 1.853811 13 O s
212 -1.712284 8 C dyz 252 -1.628672 10 C s
131 -1.606411 5 C px 368 1.601760 14 O s
Vector 281 Occ=0.000000D+00 E= 3.487880D+00
MO Center= 2.8D-01, 1.4D-01, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.941996 6 C s 97 2.832187 4 C s
252 -2.261901 10 C s 68 1.971052 3 O s
39 -1.961032 2 N s 126 -1.898057 5 C s
194 -1.691217 8 C s 122 1.679744 5 C s
281 1.593088 11 C s 266 -1.442777 10 C dxx
Vector 282 Occ=0.000000D+00 E= 3.517393D+00
MO Center= 5.1D-01, 7.5D-02, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.929964 11 C s 159 3.369236 6 C s
310 -3.283726 12 N s 101 -3.264002 4 C s
194 -3.085376 8 C s 254 -2.773043 10 C py
339 2.585377 13 O s 209 -2.477482 8 C dxy
223 -2.106249 9 O s 190 1.937196 8 C s
Vector 283 Occ=0.000000D+00 E= 3.524840D+00
MO Center= 6.1D-01, 5.3D-01, 5.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -5.072653 10 C s 159 4.787263 6 C s
101 -3.840066 4 C s 39 -2.900549 2 N s
97 2.906097 4 C s 195 -2.091842 8 C px
170 -1.846052 6 C dxy 314 1.780864 12 N s
194 -1.692780 8 C s 283 -1.686341 11 C py
Vector 284 Occ=0.000000D+00 E= 3.545732D+00
MO Center= 6.9D-02, 9.9D-01, 2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.029550 5 C s 252 -3.607411 10 C s
100 -3.429009 4 C pz 281 3.361567 11 C s
98 -2.983623 4 C px 97 -2.641268 4 C s
389 -2.100766 15 H s 129 -1.982450 5 C pz
282 1.934738 11 C px 283 -1.826444 11 C py
Vector 285 Occ=0.000000D+00 E= 3.559139D+00
MO Center= 7.3D-01, 1.3D-01, 5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.180463 11 C s 97 -4.231978 4 C s
194 3.525303 8 C s 252 -3.360070 10 C s
195 -3.240010 8 C px 253 -3.065913 10 C px
256 -2.806961 10 C s 198 2.409419 8 C s
283 2.391400 11 C py 254 -2.369421 10 C py
Vector 286 Occ=0.000000D+00 E= 3.576069D+00
MO Center= 3.4D-01, 3.0D-01, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.556504 4 C s 126 -5.977904 5 C s
281 -4.472934 11 C s 155 4.320007 6 C s
128 3.518428 5 C py 194 -3.384886 8 C s
159 2.969139 6 C s 156 -2.554801 6 C px
257 -2.396419 10 C px 256 -2.381933 10 C s
Vector 287 Occ=0.000000D+00 E= 3.602633D+00
MO Center= 2.0D-01, 1.1D-01, 1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.092879 11 C s 97 -5.180333 4 C s
194 4.726434 8 C s 252 -3.174510 10 C s
99 3.089412 4 C py 283 2.849885 11 C py
155 -2.610203 6 C s 198 -2.324200 8 C s
159 -2.133794 6 C s 257 1.980773 10 C px
Vector 288 Occ=0.000000D+00 E= 3.633822D+00
MO Center= -4.1D-02, 5.4D-01, -2.4D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.079840 8 C s 252 -3.763916 10 C s
155 -2.899850 6 C s 314 2.729443 12 N s
253 -2.161276 10 C px 343 -1.591819 13 O s
159 1.502629 6 C s 256 -1.503618 10 C s
99 1.438051 4 C py 195 -1.442229 8 C px
Vector 289 Occ=0.000000D+00 E= 3.642579D+00
MO Center= 5.0D-01, 7.9D-01, 6.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.969252 6 C s 161 -2.715814 6 C py
198 -2.426028 8 C s 159 2.316293 6 C s
281 2.309090 11 C s 130 2.089612 5 C s
128 2.057519 5 C py 126 -2.025777 5 C s
158 -1.823507 6 C pz 200 -1.805721 8 C py
Vector 290 Occ=0.000000D+00 E= 3.663498D+00
MO Center= 2.0D-01, 2.1D-02, 2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.779139 4 C s 281 -4.692034 11 C s
198 -3.207501 8 C s 99 -2.887839 4 C py
130 2.280359 5 C s 159 -2.221985 6 C s
196 2.229870 8 C py 157 2.016566 6 C py
194 2.007878 8 C s 283 -1.874444 11 C py
Vector 291 Occ=0.000000D+00 E= 3.678276D+00
MO Center= 1.1D-01, 2.6D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.382295 10 C s 194 -5.878415 8 C s
281 -5.733483 11 C s 97 4.602190 4 C s
126 -3.358529 5 C s 155 3.212205 6 C s
254 2.407216 10 C py 172 -2.327114 6 C dyy
122 2.229214 5 C s 389 -2.144529 15 H s
Vector 292 Occ=0.000000D+00 E= 3.695164D+00
MO Center= 2.6D-01, 4.6D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.981326 11 C s 254 -2.721410 10 C py
176 -2.686335 7 H s 253 2.225167 10 C px
314 -2.224923 12 N s 151 2.211826 6 C s
310 -2.193387 12 N s 122 -2.139054 5 C s
389 2.040120 15 H s 169 1.931595 6 C dxx
Vector 293 Occ=0.000000D+00 E= 3.730698D+00
MO Center= 4.2D-01, 3.1D-01, 3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.947947 4 C s 281 -4.639611 11 C s
252 4.178639 10 C s 283 -3.488833 11 C py
159 -3.470988 6 C s 126 -3.333548 5 C s
256 2.874875 10 C s 155 2.822455 6 C s
267 2.657548 10 C dxy 99 -2.580822 4 C py
Vector 294 Occ=0.000000D+00 E= 3.793790D+00
MO Center= -1.1D-01, 4.6D-01, 1.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.964671 15 H s 256 3.894321 10 C s
159 -3.474436 6 C s 143 -3.345273 5 C dyy
161 3.152812 6 C py 257 3.162998 10 C px
200 3.141921 8 C py 283 -2.580334 11 C py
115 -2.492589 4 C dyz 194 -2.292036 8 C s
Vector 295 Occ=0.000000D+00 E= 3.808126D+00
MO Center= 4.5D-01, 4.0D-02, 3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.636755 4 C s 194 -4.360692 8 C s
283 -3.997071 11 C py 99 -3.343810 4 C py
155 3.202065 6 C s 267 2.819542 10 C dxy
156 -2.454262 6 C px 253 2.398896 10 C px
211 2.281749 8 C dyy 281 -2.268975 11 C s
Vector 296 Occ=0.000000D+00 E= 3.819838D+00
MO Center= -8.2D-02, 5.3D-01, 9.1D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.480251 11 C s 155 3.098770 6 C s
176 3.034057 7 H s 151 -2.890571 6 C s
198 2.889029 8 C s 252 -2.738720 10 C s
126 -2.602731 5 C s 99 2.243117 4 C py
130 -2.214518 5 C s 97 -2.160843 4 C s
Vector 297 Occ=0.000000D+00 E= 3.860267D+00
MO Center= 2.3D-01, 6.8D-01, 2.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.293510 6 C s 114 -2.613617 4 C dyy
283 2.607518 11 C py 159 -2.520107 6 C s
101 2.388892 4 C s 209 2.115180 8 C dxy
298 2.082622 11 C dyy 95 2.067409 4 C py
277 2.063131 11 C s 72 1.946441 3 O s
Vector 298 Occ=0.000000D+00 E= 3.913776D+00
MO Center= -7.2D-02, 5.8D-01, -5.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.307052 10 C s 281 -8.018351 11 C s
97 6.687904 4 C s 194 -6.408592 8 C s
155 5.726872 6 C s 126 -5.679412 5 C s
159 4.059092 6 C s 254 3.368150 10 C py
101 -3.120026 4 C s 389 2.763003 15 H s
Vector 299 Occ=0.000000D+00 E= 3.923594D+00
MO Center= 2.8D-01, -4.3D-01, 5.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.755824 10 C s 281 -4.736584 11 C s
126 -4.359670 5 C s 194 -3.893349 8 C s
97 3.795189 4 C s 254 2.601346 10 C py
314 2.263568 12 N s 198 2.039688 8 C s
130 -1.924646 5 C s 389 -1.894768 15 H s
Vector 300 Occ=0.000000D+00 E= 3.952901D+00
MO Center= 1.0D+00, 1.6D+00, 1.2D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.246036 8 C s 130 -2.657531 5 C s
101 2.213411 4 C s 126 2.111911 5 C s
159 -1.766879 6 C s 100 -1.604084 4 C pz
43 -1.524835 2 N s 257 -1.164421 10 C px
283 -1.152640 11 C py 98 -1.121358 4 C px
Vector 301 Occ=0.000000D+00 E= 3.965958D+00
MO Center= 7.4D-01, 5.0D-01, 7.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 -4.752309 6 C dxy 176 4.740731 7 H s
155 4.664504 6 C s 281 -3.985639 11 C s
171 -3.639699 6 C dxz 254 2.609589 10 C py
126 -2.495675 5 C s 161 -2.388766 6 C py
209 -2.396403 8 C dxy 173 -2.252719 6 C dyz
Vector 302 Occ=0.000000D+00 E= 3.982621D+00
MO Center= 2.3D-01, 7.2D-01, 3.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.878804 5 C s 97 -6.907078 4 C s
155 -6.026931 6 C s 281 5.766317 11 C s
122 -5.137581 5 C s 143 -4.717995 5 C dyy
389 4.606074 15 H s 151 3.558853 6 C s
176 -3.545940 7 H s 252 -3.206239 10 C s
Vector 303 Occ=0.000000D+00 E= 4.005573D+00
MO Center= 9.0D-01, 1.8D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.551334 6 C s 155 3.388033 6 C s
126 -2.836385 5 C s 194 -2.682791 8 C s
281 -2.152696 11 C s 101 -2.063334 4 C s
252 1.925647 10 C s 97 1.734859 4 C s
170 1.729893 6 C dxy 209 1.679533 8 C dxy
Vector 304 Occ=0.000000D+00 E= 4.077337D+00
MO Center= 4.7D-01, 1.7D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.114052 4 C s 298 -4.007234 11 C dyy
97 -3.793328 4 C s 277 -3.469759 11 C s
151 3.103287 6 C s 281 3.077631 11 C s
114 2.814411 4 C dyy 172 2.629556 6 C dyy
198 2.584327 8 C s 176 -2.543501 7 H s
Vector 305 Occ=0.000000D+00 E= 4.128344D+00
MO Center= 8.6D-01, 4.4D-01, 7.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.939912 15 H s 252 -2.627152 10 C s
143 -2.569272 5 C dyy 209 2.446734 8 C dxy
171 2.351723 6 C dxz 159 2.262209 6 C s
170 2.218624 6 C dxy 176 -2.186873 7 H s
97 1.919757 4 C s 223 -1.866480 9 O s
Vector 306 Occ=0.000000D+00 E= 4.153772D+00
MO Center= 6.6D-01, 1.1D+00, 7.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.541554 4 C s 126 -3.480791 5 C s
256 3.217454 10 C s 252 -2.798344 10 C s
194 2.425176 8 C s 200 2.304863 8 C py
257 2.301399 10 C px 161 2.236568 6 C py
281 -1.981097 11 C s 93 -1.879164 4 C s
Vector 307 Occ=0.000000D+00 E= 4.216812D+00
MO Center= 9.8D-01, 1.6D+00, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.724324 6 C s 159 -5.830306 6 C s
127 -4.572569 5 C px 126 -4.514644 5 C s
157 4.519195 6 C py 198 -4.024143 8 C s
156 -3.685131 6 C px 101 3.599540 4 C s
99 -3.580979 4 C py 129 -3.284813 5 C pz
Vector 308 Occ=0.000000D+00 E= 4.252954D+00
MO Center= 1.0D+00, 5.8D-01, 9.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.282711 7 H s 159 3.863603 6 C s
171 -3.338476 6 C dxz 252 2.881885 10 C s
101 -2.851961 4 C s 155 -2.704688 6 C s
389 -2.691984 15 H s 194 2.445965 8 C s
281 -2.398117 11 C s 143 2.327689 5 C dyy
Vector 309 Occ=0.000000D+00 E= 4.308214D+00
MO Center= 1.3D-01, 5.6D-01, 2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 4.056703 11 C dyy 115 -3.390742 4 C dyz
209 3.005558 8 C dxy 281 2.876293 11 C s
170 2.852270 6 C dxy 151 -2.681475 6 C s
172 -2.626861 6 C dyy 198 2.600563 8 C s
277 2.608404 11 C s 266 -2.572447 10 C dxx
Vector 310 Occ=0.000000D+00 E= 4.400476D+00
MO Center= -5.5D-01, -9.9D-01, -7.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.210363 11 C py 99 2.782106 4 C py
198 -2.546199 8 C s 97 -2.088684 4 C s
253 -1.805056 10 C px 281 1.653217 11 C s
101 -1.567103 4 C s 130 1.566551 5 C s
343 1.550476 13 O s 317 -1.485171 12 N pz
Vector 311 Occ=0.000000D+00 E= 4.436916D+00
MO Center= -7.8D-01, 7.1D-01, -8.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.725824 6 C s 101 -6.649183 4 C s
103 -3.398862 4 C py 131 -3.147964 5 C px
72 -2.702387 3 O s 104 -2.622053 4 C pz
45 2.489801 2 N py 133 -2.188078 5 C pz
130 -2.043118 5 C s 160 -1.981799 6 C px
Vector 312 Occ=0.000000D+00 E= 4.523498D+00
MO Center= -2.8D-02, 4.9D-01, 9.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.651763 11 C s 126 3.413859 5 C s
97 2.456921 4 C s 277 1.581808 11 C s
93 -1.259824 4 C s 223 1.216291 9 O s
132 1.158901 5 C py 249 1.149311 10 C px
176 -1.100013 7 H s 122 -1.026623 5 C s
Vector 313 Occ=0.000000D+00 E= 4.609311D+00
MO Center= -2.0D-01, -9.4D-01, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.887610 4 C s 198 2.713045 8 C s
389 -2.602981 15 H s 143 2.220637 5 C dyy
159 -2.004017 6 C s 97 1.955695 4 C s
176 1.953562 7 H s 103 1.800316 4 C py
252 -1.765898 10 C s 133 1.611687 5 C pz
Vector 314 Occ=0.000000D+00 E= 4.691386D+00
MO Center= -6.4D-01, 1.5D+00, -8.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.279541 2 N s 126 -2.000383 5 C s
252 1.856190 10 C s 101 1.846923 4 C s
122 1.656508 5 C s 114 -1.625242 4 C dyy
248 -1.609812 10 C s 93 -1.542597 4 C s
159 -1.435080 6 C s 43 -1.371354 2 N s
Vector 315 Occ=0.000000D+00 E= 4.749293D+00
MO Center= 1.2D-01, -2.7D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.605226 15 H s 176 -3.144050 7 H s
143 -2.917954 5 C dyy 97 -2.547949 4 C s
171 2.311822 6 C dxz 310 -2.073300 12 N s
93 2.003696 4 C s 159 -1.711499 6 C s
144 -1.687621 5 C dyz 101 1.644559 4 C s
Vector 316 Occ=0.000000D+00 E= 4.804776D+00
MO Center= -4.7D-01, 1.3D+00, -5.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.189287 6 C s 126 2.129650 5 C s
256 -1.575102 10 C s 298 -1.210657 11 C dyy
257 -1.095969 10 C px 283 -1.093356 11 C py
48 1.032085 2 N dxy 99 -1.007519 4 C py
54 -0.986485 2 N dxy 132 0.976049 5 C py
Vector 317 Occ=0.000000D+00 E= 4.828670D+00
MO Center= 8.4D-01, 5.3D-01, 9.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.241476 6 C s 194 1.634422 8 C s
389 1.430402 15 H s 177 -1.325067 7 H s
160 1.269281 6 C px 130 1.235727 5 C s
176 -1.200633 7 H s 126 1.184165 5 C s
200 -1.154413 8 C py 201 -1.154266 8 C pz
Vector 318 Occ=0.000000D+00 E= 4.853378D+00
MO Center= -2.4D-01, -6.3D-01, 4.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.688562 10 C s 256 2.369541 10 C s
281 -2.204043 11 C s 200 1.700231 8 C py
257 1.618935 10 C px 159 -1.563662 6 C s
310 -1.419738 12 N s 283 1.361717 11 C py
161 1.219482 6 C py 259 1.113045 10 C pz
Vector 319 Occ=0.000000D+00 E= 4.863765D+00
MO Center= -7.6D-01, 1.2D+00, -9.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.803961 10 C s 281 -2.352070 11 C s
126 -2.051183 5 C s 155 1.550378 6 C s
310 -1.469053 12 N s 97 1.237575 4 C s
39 1.196598 2 N s 389 -1.134746 15 H s
128 1.057959 5 C py 122 1.031862 5 C s
Vector 320 Occ=0.000000D+00 E= 4.898349D+00
MO Center= -4.2D-01, -1.6D+00, 1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.051595 11 C s 97 -3.247412 4 C s
252 -2.985233 10 C s 155 -2.521746 6 C s
126 1.713175 5 C s 254 -1.548017 10 C py
223 1.413164 9 O s 198 1.274530 8 C s
196 1.218265 8 C py 253 1.211207 10 C px
Vector 321 Occ=0.000000D+00 E= 4.994851D+00
MO Center= -4.6D-01, 5.6D-01, -4.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.294967 3 O s 310 2.256100 12 N s
45 -1.704686 2 N py 14 -1.615893 1 O s
281 -1.375864 11 C s 95 1.355598 4 C py
298 1.358825 11 C dyy 277 1.124857 11 C s
97 1.107763 4 C s 268 -1.098550 10 C dxz
Vector 322 Occ=0.000000D+00 E= 5.000959D+00
MO Center= -2.0D-01, -1.7D+00, 4.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.007554 13 O s 372 -2.155095 14 O s
317 -1.970171 12 N pz 315 -1.887709 12 N px
314 -1.450390 12 N s 256 1.436220 10 C s
310 -1.442962 12 N s 259 1.355887 10 C pz
97 1.240112 4 C s 328 -1.195261 12 N dyz
Vector 323 Occ=0.000000D+00 E= 5.022176D+00
MO Center= -5.5D-01, 1.4D+00, -9.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.359403 8 C s 14 -1.534422 1 O s
343 -1.528692 13 O s 130 -1.511994 5 C s
97 -1.370156 4 C s 317 1.140761 12 N pz
159 1.111143 6 C s 372 1.073299 14 O s
161 0.997624 6 C py 131 -0.970569 5 C px
Vector 324 Occ=0.000000D+00 E= 5.043037D+00
MO Center= -1.0D+00, 2.1D+00, -1.7D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 1.678231 10 C s 257 -1.337246 10 C px
161 -1.219659 6 C py 256 -1.149096 10 C s
101 1.092601 4 C s 155 1.058437 6 C s
131 1.050695 5 C px 104 1.008652 4 C pz
126 -0.981766 5 C s 281 -0.976421 11 C s
Vector 325 Occ=0.000000D+00 E= 5.044986D+00
MO Center= -4.5D-01, -8.3D-01, -1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -4.940733 10 C s 198 4.880508 8 C s
257 -3.841572 10 C px 259 -3.482136 10 C pz
372 2.805481 14 O s 159 2.790637 6 C s
315 2.736131 12 N px 72 2.701281 3 O s
45 -2.558664 2 N py 14 -2.452699 1 O s
Vector 326 Occ=0.000000D+00 E= 5.056400D+00
MO Center= -5.8D-01, -4.5D-01, -3.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.572126 6 C s 198 -2.075783 8 C s
200 -2.053561 8 C py 281 -1.750699 11 C s
314 1.714985 12 N s 130 1.390685 5 C s
14 1.337598 1 O s 256 -1.256786 10 C s
258 1.231581 10 C py 43 -1.170361 2 N s
Vector 327 Occ=0.000000D+00 E= 5.058050D+00
MO Center= -7.1D-01, -2.0D+00, -3.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.496225 6 C s 256 -2.280670 10 C s
257 -2.056039 10 C px 97 1.614111 4 C s
14 1.433852 1 O s 283 -1.400064 11 C py
287 1.388110 11 C py 281 -1.337936 11 C s
200 -1.299853 8 C py 45 1.277263 2 N py
Vector 328 Occ=0.000000D+00 E= 5.074030D+00
MO Center= -1.6D-01, -6.9D-01, 1.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.263282 8 C s 314 -2.260304 12 N s
130 -2.189732 5 C s 43 -1.986872 2 N s
281 -1.884167 11 C s 159 -1.753227 6 C s
101 1.682417 4 C s 97 1.628718 4 C s
194 -1.387518 8 C s 343 1.307841 13 O s
Vector 329 Occ=0.000000D+00 E= 5.088703D+00
MO Center= -4.5D-01, 1.1D+00, -7.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.337626 8 C s 130 -3.279682 5 C s
101 3.218873 4 C s 256 -3.160136 10 C s
257 -2.308650 10 C px 259 -2.104225 10 C pz
43 2.065172 2 N s 57 1.949995 2 N dyz
115 -1.827905 4 C dyz 102 1.704195 4 C px
Vector 330 Occ=0.000000D+00 E= 5.116173D+00
MO Center= 1.3D+00, -8.6D-01, 7.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.647545 6 C s 201 -1.923117 8 C pz
257 -1.735389 10 C px 256 -1.522949 10 C s
200 -1.507170 8 C py 314 -1.424919 12 N s
161 -1.412179 6 C py 198 -1.182762 8 C s
252 -1.180340 10 C s 222 1.169358 9 O pz
Vector 331 Occ=0.000000D+00 E= 5.150807D+00
MO Center= 8.4D-01, 1.3D+00, 9.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.531191 5 C dyy 151 -2.127344 6 C s
169 -1.961297 6 C dxx 171 -1.908604 6 C dxz
122 1.800444 5 C s 314 -1.739133 12 N s
256 1.666929 10 C s 152 1.600740 6 C px
259 1.546252 10 C pz 123 1.454966 5 C px
Vector 332 Occ=0.000000D+00 E= 5.197442D+00
MO Center= -2.7D-01, -1.4D+00, 1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.221614 12 N s 314 -5.788558 12 N s
281 -3.847380 11 C s 155 3.451020 6 C s
126 -3.212105 5 C s 39 3.011531 2 N s
194 -2.755031 8 C s 43 -2.740841 2 N s
343 2.442673 13 O s 248 -2.285366 10 C s
Vector 333 Occ=0.000000D+00 E= 5.237800D+00
MO Center= -4.9D-01, 1.3D+00, -7.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.420941 2 N s 281 -3.442159 11 C s
43 -3.381718 2 N s 93 -3.286930 4 C s
126 -3.219366 5 C s 114 -2.710862 4 C dyy
252 2.510098 10 C s 100 2.308242 4 C pz
159 2.319604 6 C s 279 2.169471 11 C py
Vector 334 Occ=0.000000D+00 E= 5.356665D+00
MO Center= 5.1D-01, -1.6D+00, 5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 3.612106 10 C s 200 3.120280 8 C py
159 -2.801499 6 C s 161 2.755156 6 C py
257 2.761561 10 C px 155 2.515613 6 C s
201 1.866225 8 C pz 126 -1.725789 5 C s
196 -1.730650 8 C py 157 -1.687776 6 C py
Vector 335 Occ=0.000000D+00 E= 5.429646D+00
MO Center= -2.4D-01, -1.7D+00, 3.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 2.372691 12 N dxz 198 1.838114 8 C s
312 -1.577395 12 N py 155 -1.522998 6 C s
57 -1.380752 2 N dyz 327 -1.345223 12 N dyy
101 1.297164 4 C s 268 -1.216486 10 C dxz
254 -1.112080 10 C py 194 1.089986 8 C s
Vector 336 Occ=0.000000D+00 E= 5.464762D+00
MO Center= -5.4D-02, 1.1D-01, -2.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.410617 2 N dyz 155 -2.240446 6 C s
126 2.115077 5 C s 267 2.073528 10 C dxy
196 2.039095 8 C py 328 1.644091 12 N dyz
277 1.625728 11 C s 253 1.553568 10 C px
270 1.551539 10 C dyz 100 -1.540986 4 C pz
Vector 337 Occ=0.000000D+00 E= 5.471705D+00
MO Center= -2.2D-01, 2.0D-01, -3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.729822 11 C py 57 2.381284 2 N dyz
97 -2.314494 4 C s 253 -2.233256 10 C px
281 1.975403 11 C s 99 1.934482 4 C py
161 1.788816 6 C py 114 -1.770031 4 C dyy
267 -1.714948 10 C dxy 279 1.658530 11 C py
Vector 338 Occ=0.000000D+00 E= 5.478082D+00
MO Center= -9.1D-01, 1.5D+00, -1.3D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.633747 4 C dyz 56 -1.964434 2 N dyy
58 1.839585 2 N dzz 281 -1.692919 11 C s
113 1.411771 4 C dxz 55 1.259494 2 N dxz
42 1.218515 2 N pz 8 -1.180622 1 O py
116 1.184354 4 C dzz 99 -1.173110 4 C py
Vector 339 Occ=0.000000D+00 E= 6.339898D+00
MO Center= -5.9D-01, -1.8D+00, 1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 2.307338 10 C s 310 2.268185 12 N s
198 -2.075047 8 C s 314 -1.882931 12 N s
306 -1.844963 12 N s 326 -1.491741 12 N dxz
329 -1.414719 12 N dzz 324 -1.364746 12 N dxx
257 1.327289 10 C px 259 1.193482 10 C pz
Vector 340 Occ=0.000000D+00 E= 6.348371D+00
MO Center= 9.2D-01, -1.8D-01, 2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 2.311847 8 C s 176 2.126224 7 H s
209 -2.065707 8 C dxy 171 -1.859611 6 C dxz
208 1.790914 8 C dxx 39 -1.600252 2 N s
191 1.560466 8 C px 220 1.538171 9 O px
169 -1.442074 6 C dxx 122 1.414265 5 C s
Vector 341 Occ=0.000000D+00 E= 6.381525D+00
MO Center= 3.1D-01, 7.9D-01, -3.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.335530 8 C dxy 171 1.591789 6 C dxz
191 -1.594554 8 C px 176 -1.544397 7 H s
115 -1.492840 4 C dyz 66 1.420304 3 O py
56 1.403223 2 N dyy 298 1.391853 11 C dyy
314 1.359935 12 N s 39 -1.317711 2 N s
Vector 342 Occ=0.000000D+00 E= 6.437939D+00
MO Center= -1.1D+00, 2.2D+00, -1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.959799 2 N py 99 -1.632260 4 C py
14 1.624041 1 O s 41 1.513181 2 N py
38 1.490427 2 N pz 72 -1.357692 3 O s
9 1.346616 1 O pz 68 -1.295767 3 O s
10 1.288311 1 O s 66 1.277864 3 O py
Vector 343 Occ=0.000000D+00 E= 6.440145D+00
MO Center= -3.9D-01, -2.7D+00, 6.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 2.049910 12 N pz 343 -1.766313 13 O s
307 1.659745 12 N px 313 1.492381 12 N pz
328 -1.478359 12 N dyz 372 1.440705 14 O s
338 1.397453 13 O pz 368 1.313947 14 O s
325 -1.280249 12 N dxy 339 -1.239156 13 O s
Vector 344 Occ=0.000000D+00 E= 6.727272D+00
MO Center= -1.1D+00, 2.3D+00, -1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.413135 11 C s 19 -1.259566 1 O dxy
78 -0.828192 3 O dxz 159 0.766291 6 C s
126 -0.742009 5 C s 99 0.653084 4 C py
252 -0.647146 10 C s 25 0.611496 1 O dxy
22 0.551464 1 O dyz 101 -0.546858 4 C s
Vector 345 Occ=0.000000D+00 E= 6.740891D+00
MO Center= -3.7D-01, -2.8D+00, 7.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.163899 4 C s 155 1.111945 6 C s
283 -1.077824 11 C py 194 -1.042294 8 C s
256 0.823563 10 C s 351 -0.785333 13 O dyz
198 -0.712420 8 C s 347 0.700914 13 O dxx
252 -0.688320 10 C s 377 -0.688194 14 O dxy
Vector 346 Occ=0.000000D+00 E= 6.755377D+00
MO Center= -9.9D-01, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -0.957499 3 O dxz 19 0.913084 1 O dxy
39 -0.751198 2 N s 198 0.672363 8 C s
20 -0.618504 1 O dxz 281 0.621387 11 C s
130 -0.614737 5 C s 99 0.583215 4 C py
81 0.507086 3 O dzz 77 0.502170 3 O dxy
Vector 347 Occ=0.000000D+00 E= 6.779115D+00
MO Center= -4.2D-01, -2.6D+00, 4.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.934645 4 C s 281 -1.486640 11 C s
283 -1.318149 11 C py 103 1.067525 4 C py
101 0.998235 4 C s 99 -0.883004 4 C py
253 0.819595 10 C px 377 -0.790463 14 O dxy
198 0.667961 8 C s 200 -0.633748 8 C py
Vector 348 Occ=0.000000D+00 E= 6.799420D+00
MO Center= 2.0D+00, -1.3D+00, 9.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.068896 9 O dyz 232 -0.863005 9 O dxy
343 -0.724175 13 O s 236 0.685388 9 O dzz
283 0.658354 11 C py 281 0.648548 11 C s
252 -0.612565 10 C s 99 0.594438 4 C py
241 -0.585802 9 O dyz 97 -0.567575 4 C s
Vector 349 Occ=0.000000D+00 E= 6.819907D+00
MO Center= -9.1D-01, 1.9D+00, -1.4D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.671246 2 N s 101 -1.183712 4 C s
159 1.130281 6 C s 78 -0.957772 3 O dxz
281 -0.924694 11 C s 99 -0.915143 4 C py
103 -0.781497 4 C py 314 -0.780996 12 N s
72 -0.698762 3 O s 132 0.659803 5 C py
Vector 350 Occ=0.000000D+00 E= 6.829244D+00
MO Center= -6.4D-01, -1.7D+00, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.021358 12 N s 194 -1.255981 8 C s
159 1.208160 6 C s 256 -1.171258 10 C s
380 1.026794 14 O dyz 281 -0.880528 11 C s
101 -0.851885 4 C s 348 -0.841455 13 O dxy
254 0.834678 10 C py 343 -0.782838 13 O s
Vector 351 Occ=0.000000D+00 E= 6.836517D+00
MO Center= -7.2D-01, -1.5D+00, -7.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.252779 12 N pz 343 -1.037557 13 O s
368 1.010761 14 O s 311 0.966222 12 N px
99 -0.949610 4 C py 339 -0.933759 13 O s
380 -0.925223 14 O dyz 348 -0.892782 13 O dxy
41 0.880837 2 N py 126 0.870133 5 C s
Vector 352 Occ=0.000000D+00 E= 6.839928D+00
MO Center= -7.5D-01, 4.5D-01, -9.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.382653 2 N py 68 -1.154679 3 O s
256 1.154622 10 C s 10 1.014258 1 O s
252 1.013791 10 C s 314 -0.874588 12 N s
348 0.861017 13 O dxy 259 0.799871 10 C pz
42 0.795729 2 N pz 368 -0.747561 14 O s
Vector 353 Occ=0.000000D+00 E= 6.861601D+00
MO Center= 2.2D+00, -1.2D+00, 1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.505139 8 C dxy 314 -1.307423 12 N s
212 1.077892 8 C dyz 235 1.075989 9 O dyz
233 1.065441 9 O dxz 170 1.006199 6 C dxy
266 -1.008709 10 C dxx 298 0.970513 11 C dyy
248 -0.948038 10 C s 126 0.919214 5 C s
Vector 354 Occ=0.000000D+00 E= 6.933425D+00
MO Center= -1.0D+00, 2.5D+00, -1.7D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.470278 11 C s 77 1.314897 3 O dxy
99 1.061299 4 C py 126 -1.036852 5 C s
83 -0.950101 3 O dxy 283 0.850548 11 C py
20 0.780244 1 O dxz 54 -0.622318 2 N dxy
80 -0.614192 3 O dyz 26 -0.589403 1 O dxz
Vector 355 Occ=0.000000D+00 E= 6.948013D+00
MO Center= -3.5D-01, -2.8D+00, 7.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.376770 11 C py 97 1.331495 4 C s
253 0.862030 10 C px 194 -0.825972 8 C s
348 0.829347 13 O dxy 252 -0.794758 10 C s
352 0.708766 13 O dzz 99 -0.663640 4 C py
380 0.647945 14 O dyz 155 0.629247 6 C s
Vector 356 Occ=0.000000D+00 E= 6.969033D+00
MO Center= -1.0D+00, 1.6D+00, -1.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.678464 4 C s 126 -1.475559 5 C s
281 -1.458536 11 C s 77 1.007300 3 O dxy
252 0.828592 10 C s 155 0.744199 6 C s
83 -0.692315 3 O dxy 19 -0.657265 1 O dxy
159 0.646084 6 C s 161 -0.641378 6 C py
Vector 357 Occ=0.000000D+00 E= 6.988077D+00
MO Center= -7.2D-01, -2.1D+00, 1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.179546 11 C s 252 -2.687214 10 C s
155 -1.585294 6 C s 254 -1.487439 10 C py
126 1.464040 5 C s 97 -1.237737 4 C s
253 1.176888 10 C px 196 1.124360 8 C py
282 0.839833 11 C px 283 -0.814756 11 C py
Vector 358 Occ=0.000000D+00 E= 7.032282D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 -1.090263 9 O dyz 233 1.051017 9 O dxz
241 0.808682 9 O dyz 239 -0.770956 9 O dxz
231 -0.740564 9 O dxx 254 -0.707736 10 C py
253 -0.694667 10 C px 281 0.667579 11 C s
159 0.663451 6 C s 212 0.562922 8 C dyz
Vector 359 Occ=0.000000D+00 E= 7.040240D+00
MO Center= -1.0D+00, 2.4D+00, -1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.228736 3 O dyz 155 -1.042633 6 C s
41 -1.017259 2 N py 22 -0.852878 1 O dyz
86 -0.855645 3 O dyz 10 -0.792528 1 O s
99 0.782283 4 C py 68 0.766680 3 O s
42 -0.724496 2 N pz 97 -0.643656 4 C s
Vector 360 Occ=0.000000D+00 E= 7.046701D+00
MO Center= -4.8D-01, -2.7D+00, 5.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.328170 11 C s 97 -1.078526 4 C s
252 -0.944774 10 C s 349 -0.948529 13 O dxz
313 0.874885 12 N pz 378 0.781278 14 O dxz
339 -0.742715 13 O s 368 0.729257 14 O s
377 -0.690847 14 O dxy 194 0.687372 8 C s
Vector 361 Occ=0.000000D+00 E= 7.177978D+00
MO Center= -5.6D-01, -2.4D+00, 4.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.611098 11 C s 310 -1.612377 12 N s
314 -1.500413 12 N s 312 -1.406181 12 N py
256 1.234912 10 C s 97 -1.141453 4 C s
254 -1.079740 10 C py 377 -1.008660 14 O dxy
99 1.003178 4 C py 351 0.978104 13 O dyz
Vector 362 Occ=0.000000D+00 E= 7.181922D+00
MO Center= -1.0D+00, 2.0D+00, -1.6D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.381667 2 N s 97 -2.198304 4 C s
283 1.755325 11 C py 43 1.655798 2 N s
100 1.539383 4 C pz 252 1.498063 10 C s
42 1.345010 2 N pz 41 -1.214959 2 N py
80 -1.090700 3 O dyz 86 1.029283 3 O dyz
Vector 363 Occ=0.000000D+00 E= 7.275681D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.378235 6 C s 155 -2.039260 6 C s
211 -1.757538 8 C dyy 223 1.640611 9 O s
209 1.351582 8 C dxy 151 1.282317 6 C s
256 -1.264257 10 C s 200 -1.184693 8 C py
101 -1.156325 4 C s 210 1.147979 8 C dxz
Vector 364 Occ=0.000000D+00 E= 7.285629D+00
MO Center= 2.2D+00, -1.2D+00, 1.1D+00, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.959897 9 O s 252 -4.083932 10 C s
155 -2.983293 6 C s 195 -2.969345 8 C px
208 -2.650809 8 C dxx 194 2.367184 8 C s
126 2.199447 5 C s 224 -2.209567 9 O px
196 2.087459 8 C py 225 1.980323 9 O py
Vector 365 Occ=0.000000D+00 E= 7.382747D+00
MO Center= -9.3D-01, 2.2D+00, -1.5D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.507738 3 O s 10 2.829883 1 O s
43 2.455825 2 N s 198 2.342416 8 C s
256 -2.174372 10 C s 70 -1.722163 3 O py
39 -1.607495 2 N s 281 -1.554910 11 C s
101 1.459289 4 C s 35 -1.393475 2 N s
Vector 366 Occ=0.000000D+00 E= 7.385316D+00
MO Center= -5.3D-01, -2.5D+00, 4.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.204005 14 O s 339 3.027744 13 O s
314 2.791717 12 N s 155 2.263331 6 C s
126 -1.956629 5 C s 312 1.872086 12 N py
194 -1.539924 8 C s 198 -1.535604 8 C s
310 -1.423244 12 N s 223 -1.366306 9 O s
Vector 367 Occ=0.000000D+00 E= 7.430309D+00
MO Center= -5.7D-01, -2.1D+00, 3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.932847 13 O s 368 -3.890200 14 O s
313 -2.679265 12 N pz 311 -2.397372 12 N px
68 1.641381 3 O s 252 1.270849 10 C s
10 -1.203446 1 O s 342 -1.190890 13 O pz
41 -1.165598 2 N py 369 -1.152227 14 O px
Vector 368 Occ=0.000000D+00 E= 7.450874D+00
MO Center= -1.0D+00, 1.6D+00, -1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.085973 1 O s 68 -4.093717 3 O s
41 3.461283 2 N py 99 -3.452765 4 C py
281 -3.008856 11 C s 42 2.582789 2 N pz
97 2.506138 4 C s 283 -2.417819 11 C py
13 1.764310 1 O pz 155 1.693356 6 C s
Vector 369 Occ=0.000000D+00 E= 8.567313D+00
MO Center= -3.9D-01, 1.3D-01, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.400760 11 C s 281 3.462178 11 C s
93 3.339500 4 C s 97 3.354105 4 C s
248 2.855374 10 C s 43 -2.439078 2 N s
252 2.413864 10 C s 289 -2.306109 11 C dxx
294 -2.308797 11 C dzz 292 -2.231976 11 C dyy
Vector 370 Occ=0.000000D+00 E= 8.647875D+00
MO Center= 7.5D-01, 1.2D+00, 9.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.849058 5 C s 151 4.440016 6 C s
155 4.074588 6 C s 126 3.504127 5 C s
159 -2.478343 6 C s 101 2.449304 4 C s
137 -2.151133 5 C dyy 139 -2.145039 5 C dzz
168 -2.148271 6 C dzz 134 -2.133993 5 C dxx
Vector 371 Occ=0.000000D+00 E= 8.798588D+00
MO Center= -4.0D-02, 1.5D-01, 1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.717810 4 C s 252 -5.708762 10 C s
248 -4.269656 10 C s 93 4.117840 4 C s
314 3.147102 12 N s 43 -2.420833 2 N s
260 2.186345 10 C dxx 265 2.188024 10 C dzz
263 2.176231 10 C dyy 105 -2.141509 4 C dxx
Vector 372 Occ=0.000000D+00 E= 8.850436D+00
MO Center= 1.4D+00, -3.2D-01, 8.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.606271 8 C s 190 5.730738 8 C s
198 -3.183526 8 C s 202 -2.952880 8 C dxx
205 -2.932424 8 C dyy 207 -2.921435 8 C dzz
159 -2.670765 6 C s 208 -2.646927 8 C dxx
211 -2.536093 8 C dyy 213 -2.538273 8 C dzz
Vector 373 Occ=0.000000D+00 E= 8.948759D+00
MO Center= 7.8D-01, 8.8D-01, 8.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.169237 6 C s 126 -6.420577 5 C s
159 -4.856546 6 C s 194 -3.609380 8 C s
151 3.544631 6 C s 122 -3.293700 5 C s
256 2.452152 10 C s 281 2.360607 11 C s
101 2.306591 4 C s 169 -2.180896 6 C dxx
Vector 374 Occ=0.000000D+00 E= 9.015528D+00
MO Center= -2.2D-01, 2.4D-01, -7.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.355600 11 C s 97 -8.300693 4 C s
252 -6.919979 10 C s 126 4.379971 5 C s
277 3.467406 11 C s 155 -3.362691 6 C s
43 2.930284 2 N s 93 -2.834925 4 C s
248 -2.775328 10 C s 194 2.749963 8 C s
Vector 375 Occ=0.000000D+00 E= 1.270632D+01
MO Center= -7.5D-01, 8.8D-01, -8.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.053439 2 N s 35 5.841460 2 N s
306 -3.630187 12 N s 310 -3.637698 12 N s
47 -2.762393 2 N dxx 50 -2.741941 2 N dyy
52 -2.752790 2 N dzz 198 2.352635 8 C s
53 -2.249304 2 N dxx 56 -2.247546 2 N dyy
Vector 376 Occ=0.000000D+00 E= 1.271729D+01
MO Center= -5.0D-01, -1.1D+00, -4.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.210737 12 N s 306 5.790352 12 N s
39 4.137244 2 N s 35 3.536167 2 N s
318 -2.748925 12 N dxx 321 -2.759749 12 N dyy
323 -2.749844 12 N dzz 256 2.492321 10 C s
324 -2.287397 12 N dxx 327 -2.284125 12 N dyy
Vector 377 Occ=0.000000D+00 E= 1.779181D+01
MO Center= 1.5D-01, -1.1D+00, 9.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 4.719600 12 N s 223 -4.383615 9 O s
219 -4.154186 9 O s 364 3.969753 14 O s
43 -3.766670 2 N s 368 3.544514 14 O s
335 3.264752 13 O s 339 3.272737 13 O s
6 -2.831461 1 O s 343 -2.765796 13 O s
Vector 378 Occ=0.000000D+00 E= 1.781218D+01
MO Center= 5.8D-01, -1.8D+00, 5.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.057029 12 N s 223 5.092610 9 O s
219 4.752513 9 O s 364 3.914807 14 O s
335 3.795893 13 O s 368 3.749745 14 O s
339 3.477089 13 O s 43 3.327210 2 N s
372 -3.186868 14 O s 343 -3.007460 13 O s
Vector 379 Occ=0.000000D+00 E= 1.783745D+01
MO Center= -9.1D-02, 1.2D+00, -9.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.109495 2 N s 101 -5.179919 4 C s
6 4.785994 1 O s 10 4.630788 1 O s
159 4.427006 6 C s 223 -4.417769 9 O s
219 -4.057186 9 O s 64 4.018530 3 O s
68 3.872276 3 O s 72 -3.814007 3 O s
Vector 380 Occ=0.000000D+00 E= 1.801335D+01
MO Center= -8.2D-01, 6.6D-01, -8.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.287500 3 O s 14 -5.175770 1 O s
68 -5.145930 3 O s 64 -4.516445 3 O s
10 4.424684 1 O s 343 4.365515 13 O s
372 -3.927006 14 O s 6 3.890135 1 O s
159 -3.875633 6 C s 45 -3.679003 2 N py
Vector 381 Occ=0.000000D+00 E= 1.803489D+01
MO Center= -6.5D-01, -9.2D-01, -1.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.600944 13 O s 372 -5.801930 14 O s
339 -5.192101 13 O s 72 -5.054019 3 O s
368 4.584659 14 O s 14 4.441056 1 O s
335 -4.426018 13 O s 68 4.020431 3 O s
364 3.962492 14 O s 198 -3.897579 8 C s
Vector 382 Occ=0.000000D+00 E= 3.489958D+01
MO Center= 7.1D-01, 6.6D-01, 7.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.466949 6 C s 101 4.441391 4 C s
155 4.322132 6 C s 151 3.659628 6 C s
314 -3.522489 12 N s 126 3.364255 5 C s
194 3.301411 8 C s 122 3.158679 5 C s
147 -2.704710 6 C s 43 -2.642874 2 N s
Vector 383 Occ=0.000000D+00 E= 3.563086D+01
MO Center= 2.7D-01, -3.4D-01, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.000820 8 C s 281 -5.007445 11 C s
277 -4.927689 11 C s 252 -3.434364 10 C s
273 3.161111 11 C s 190 2.949158 8 C s
198 -2.733877 8 C s 186 -2.682394 8 C s
211 -2.250460 8 C dyy 208 -2.075010 8 C dxx
Vector 384 Occ=0.000000D+00 E= 3.573059D+01
MO Center= 5.5D-01, 6.2D-01, 5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.028051 8 C s 126 -5.216296 5 C s
198 -4.695101 8 C s 122 -3.887641 5 C s
281 3.261507 11 C s 190 3.061201 8 C s
118 2.950916 5 C s 130 2.958851 5 C s
252 -2.777149 10 C s 159 -2.750233 6 C s
Vector 385 Occ=0.000000D+00 E= 3.586289D+01
MO Center= 8.4D-01, 4.5D-01, 8.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.976853 6 C s 159 -5.579717 6 C s
126 -5.095360 5 C s 252 -4.680280 10 C s
151 3.672031 6 C s 194 -3.375230 8 C s
147 -3.335603 6 C s 248 -3.144431 10 C s
101 2.873233 4 C s 169 -2.663437 6 C dxx
Vector 386 Occ=0.000000D+00 E= 3.613307D+01
MO Center= -1.9D-01, 5.8D-01, -6.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.433512 4 C s 252 -5.107031 10 C s
93 4.826855 4 C s 89 -3.704823 4 C s
43 -3.212814 2 N s 248 -3.224388 10 C s
111 -2.571098 4 C dxx 116 -2.471323 4 C dzz
114 -2.358545 4 C dyy 244 2.344225 10 C s
Vector 387 Occ=0.000000D+00 E= 3.646307D+01
MO Center= 4.7D-03, 3.1D-01, 1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.241403 11 C s 97 -6.824562 4 C s
252 -6.514787 10 C s 126 4.528832 5 C s
248 -3.406946 10 C s 277 3.386804 11 C s
194 3.334133 8 C s 155 -3.184632 6 C s
122 3.068641 5 C s 93 -2.826471 4 C s
Vector 388 Occ=0.000000D+00 E= 5.107743D+01
MO Center= -6.8D-01, 3.0D-01, -6.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.300375 2 N s 310 -5.186314 12 N s
35 4.257435 2 N s 306 -3.514711 12 N s
31 -3.471335 2 N s 198 2.976544 8 C s
302 2.867321 12 N s 256 -2.656660 10 C s
53 -2.119819 2 N dxx 58 -2.103078 2 N dzz
Vector 389 Occ=0.000000D+00 E= 5.116530D+01
MO Center= -5.8D-01, -5.5D-01, -2.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.520431 12 N s 39 5.651765 2 N s
306 4.198988 12 N s 302 -3.476832 12 N s
35 3.438615 2 N s 31 -2.872518 2 N s
256 2.594078 10 C s 327 -2.215076 12 N dyy
324 -2.136142 12 N dxx 329 -2.082538 12 N dzz
Vector 390 Occ=0.000000D+00 E= 6.750408D+01
MO Center= -4.2D-01, -1.5D+00, -2.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.551425 12 N s 368 4.524514 14 O s
43 -3.787931 2 N s 339 3.610798 13 O s
372 -3.607251 14 O s 364 3.371117 14 O s
343 -3.219595 13 O s 223 -2.854827 9 O s
256 -2.810535 10 C s 360 -2.800728 14 O s
Vector 391 Occ=0.000000D+00 E= 6.753666D+01
MO Center= 1.3D+00, -1.4D+00, 7.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.481642 9 O s 314 5.362537 12 N s
219 4.032182 9 O s 43 3.746564 2 N s
198 3.464277 8 C s 215 -3.457659 9 O s
343 -2.947878 13 O s 339 2.898089 13 O s
368 2.473609 14 O s 155 -2.416599 6 C s
Vector 392 Occ=0.000000D+00 E= 6.771973D+01
MO Center= -3.4D-01, 1.1D+00, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.128687 2 N s 101 -5.662724 4 C s
10 4.928175 1 O s 159 4.765516 6 C s
14 -4.127078 1 O s 223 -3.969851 9 O s
72 -3.879968 3 O s 68 3.745039 3 O s
6 3.449128 1 O s 103 -3.280892 4 C py
Vector 393 Occ=0.000000D+00 E= 6.834926D+01
MO Center= -7.3D-01, 3.4D-01, -6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.883995 3 O s 343 5.413113 13 O s
14 -5.276022 1 O s 68 -5.222752 3 O s
372 -4.758084 14 O s 159 -4.731326 6 C s
339 -4.188502 13 O s 10 4.084086 1 O s
45 -3.965688 2 N py 368 3.632770 14 O s
Vector 394 Occ=0.000000D+00 E= 6.846182D+01
MO Center= -6.4D-01, -5.2D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.189802 13 O s 72 -6.297468 3 O s
372 -6.147135 14 O s 14 5.366407 1 O s
339 -5.239956 13 O s 68 4.632224 3 O s
198 -4.440125 8 C s 368 4.392855 14 O s
45 4.139860 2 N py 317 -4.149326 12 N pz
center of mass
--------------
x = -0.01939099 y = -0.03931725 z = -0.03073702
moments of inertia (a.u.)
------------------
3427.570027572726 283.277810488715 -631.167076615195
283.277810488715 1644.664234808662 825.969975785204
-631.167076615195 825.969975785204 3409.230787621862
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.544061 0.026022 0.026022 0.492017
1 0 1 0 1.223766 0.512277 0.512277 0.199211
1 0 0 1 0.831086 0.431794 0.431794 -0.032502
2 2 0 0 -55.869715 -235.231273 -235.231273 414.592831
2 1 1 0 2.683029 69.041824 69.041824 -135.400618
2 1 0 1 -3.059489 -163.210185 -163.210185 323.360880
2 0 2 0 -63.188827 -689.069440 -689.069440 1314.950054
2 0 1 1 8.071930 205.834816 205.834816 -403.597703
2 0 0 2 -56.442332 -240.379519 -240.379519 424.316707
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-pbe0-117215.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 5695.9 date: Mon Apr 12 14:03:00 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37877E-06
Largest S eigenvalue : 5.53554E-06
Time after variat. SCF: 5700.7
Time prior to 1st pass: 5700.9
Total DFT energy = -714.572677498869
One electron energy = -2462.278108957710
Coulomb energy = 1086.777090171129
Exchange-Corr. energy = -89.073576077338
Nuclear repulsion energy = 750.001917365050
Numeric. integr. density = 92.000005429870
Total iterative time = 161.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.684107 3.003021 -4.403435 0.001534 0.001143 0.002338
2 N -1.715602 4.003050 -2.590368 0.000000 0.000000 0.000000
3 O -1.305313 6.244186 -2.317947 0.000000 0.000000 0.000000
4 C -0.977398 2.350315 -0.522215 0.000000 0.000000 0.000000
5 C 0.675339 3.283732 1.482423 0.000000 0.000000 0.000000
6 C 2.466686 1.718284 2.355631 0.000000 0.000000 0.000000
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 5898.9 date: Mon Apr 12 14:06:23 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37806E-06
Largest S eigenvalue : 5.54435E-06
Time after variat. SCF: 5903.7
Time prior to 1st pass: 5903.8
Total DFT energy = -714.572677248745
One electron energy = -2461.889512850742
Coulomb energy = 1086.581229191579
Exchange-Corr. energy = -89.069177855512
Nuclear repulsion energy = 749.804784265930
Numeric. integr. density = 92.000004938205
Total iterative time = 160.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.704107 3.003021 -4.403435 -0.001571 -0.001188 -0.002345
2 N -1.715602 4.003050 -2.590368 0.000000 0.000000 0.000000
3 O -1.305313 6.244186 -2.317947 0.000000 0.000000 0.000000
4 C -0.977398 2.350315 -0.522215 0.000000 0.000000 0.000000
5 C 0.675339 3.283732 1.482423 0.000000 0.000000 0.000000
6 C 2.466686 1.718284 2.355631 0.000000 0.000000 0.000000
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 6099.4 date: Mon Apr 12 14:09:44 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.38198E-06
Largest S eigenvalue : 5.54218E-06
Time after variat. SCF: 6104.1
Time prior to 1st pass: 6104.2
Total DFT energy = -714.572672514034
One electron energy = -2462.144207208397
Coulomb energy = 1086.707019397512
Exchange-Corr. energy = -89.073738125917
Nuclear repulsion energy = 749.938253422769
Numeric. integr. density = 92.000005151543
Total iterative time = 96.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.013021 -4.403435 0.001197 0.002339 0.002001
2 N -1.715602 4.003050 -2.590368 0.000000 0.000000 0.000000
3 O -1.305313 6.244186 -2.317947 0.000000 0.000000 0.000000
4 C -0.977398 2.350315 -0.522215 0.000000 0.000000 0.000000
5 C 0.675339 3.283732 1.482423 0.000000 0.000000 0.000000
6 C 2.466686 1.718284 2.355631 0.000000 0.000000 0.000000
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 6237.9 date: Mon Apr 12 14:12:02 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37484E-06
Largest S eigenvalue : 5.53778E-06
Time after variat. SCF: 6242.7
Time prior to 1st pass: 6242.8
Total DFT energy = -714.572672096684
One electron energy = -2462.023704781913
Coulomb energy = 1086.651462264572
Exchange-Corr. energy = -89.069058196241
Nuclear repulsion energy = 749.868628616898
Numeric. integr. density = 92.000005208288
Total iterative time = 96.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 2.993021 -4.403435 -0.001208 -0.002389 -0.002005
2 N -1.715602 4.003050 -2.590368 0.000000 0.000000 0.000000
3 O -1.305313 6.244186 -2.317947 0.000000 0.000000 0.000000
4 C -0.977398 2.350315 -0.522215 0.000000 0.000000 0.000000
5 C 0.675339 3.283732 1.482423 0.000000 0.000000 0.000000
6 C 2.466686 1.718284 2.355631 0.000000 0.000000 0.000000
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 6375.1 date: Mon Apr 12 14:14:19 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37486E-06
Largest S eigenvalue : 5.54155E-06
Time after variat. SCF: 6380.0
Time prior to 1st pass: 6380.0
Total DFT energy = -714.572661021262
One electron energy = -2462.437435421748
Coulomb energy = 1086.857454215104
Exchange-Corr. energy = -89.075500673080
Nuclear repulsion energy = 750.082820858462
Numeric. integr. density = 92.000005217812
Total iterative time = 160.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.393435 0.002370 0.001943 0.004841
2 N -1.715602 4.003050 -2.590368 0.000000 0.000000 0.000000
3 O -1.305313 6.244186 -2.317947 0.000000 0.000000 0.000000
4 C -0.977398 2.350315 -0.522215 0.000000 0.000000 0.000000
5 C 0.675339 3.283732 1.482423 0.000000 0.000000 0.000000
6 C 2.466686 1.718284 2.355631 0.000000 0.000000 0.000000
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 6575.6 date: Mon Apr 12 14:17:40 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.38195E-06
Largest S eigenvalue : 5.53832E-06
Time after variat. SCF: 6580.3
Time prior to 1st pass: 6580.4
Total DFT energy = -714.572661286735
One electron energy = -2461.731821792805
Coulomb energy = 1086.501690915192
Exchange-Corr. energy = -89.067292069475
Nuclear repulsion energy = 749.724761660353
Numeric. integr. density = 92.000005119941
Total iterative time = 161.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.413435 -0.002316 -0.001928 -0.004759
2 N -1.715602 4.003050 -2.590368 0.000000 0.000000 0.000000
3 O -1.305313 6.244186 -2.317947 0.000000 0.000000 0.000000
4 C -0.977398 2.350315 -0.522215 0.000000 0.000000 0.000000
5 C 0.675339 3.283732 1.482423 0.000000 0.000000 0.000000
6 C 2.466686 1.718284 2.355631 0.000000 0.000000 0.000000
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 6777.2 date: Mon Apr 12 14:21:02 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37652E-06
Largest S eigenvalue : 5.58400E-06
Time after variat. SCF: 6782.0
Time prior to 1st pass: 6782.1
Total DFT energy = -714.572667147918
One electron energy = -2462.120066731297
Coulomb energy = 1086.696441301350
Exchange-Corr. energy = -89.070802027693
Nuclear repulsion energy = 749.921760309722
Numeric. integr. density = 92.000005249896
Total iterative time = 161.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.001729 -0.000747 -0.001724
2 N -1.705602 4.003050 -2.590368 0.003594 0.001313 0.002185
3 O -1.305313 6.244186 -2.317947 0.000000 0.000000 0.000000
4 C -0.977398 2.350315 -0.522215 0.000000 0.000000 0.000000
5 C 0.675339 3.283732 1.482423 0.000000 0.000000 0.000000
6 C 2.466686 1.718284 2.355631 0.000000 0.000000 0.000000
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 6991.4 date: Mon Apr 12 14:24:36 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.38037E-06
Largest S eigenvalue : 5.49625E-06
Time after variat. SCF: 6996.3
Time prior to 1st pass: 6996.4
Total DFT energy = -714.572667254792
One electron energy = -2462.046619793228
Coulomb energy = 1086.661453227850
Exchange-Corr. energy = -89.071931888387
Nuclear repulsion energy = 749.884431198972
Numeric. integr. density = 92.000005106909
Total iterative time = 161.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 0.001698 0.000704 0.001717
2 N -1.725602 4.003050 -2.590368 -0.003587 -0.001306 -0.002185
3 O -1.305313 6.244186 -2.317947 0.000000 0.000000 0.000000
4 C -0.977398 2.350315 -0.522215 0.000000 0.000000 0.000000
5 C 0.675339 3.283732 1.482423 0.000000 0.000000 0.000000
6 C 2.466686 1.718284 2.355631 0.000000 0.000000 0.000000
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 7207.0 date: Mon Apr 12 14:28:11 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.36820E-06
Largest S eigenvalue : 5.52874E-06
Time after variat. SCF: 7211.8
Time prior to 1st pass: 7211.9
Total DFT energy = -714.572641715816
One electron energy = -2462.026933557914
Coulomb energy = 1086.653068192908
Exchange-Corr. energy = -89.072422558994
Nuclear repulsion energy = 749.873646208185
Numeric. integr. density = 92.000005204151
Total iterative time = 161.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000798 -0.001964 -0.001369
2 N -1.715602 4.013050 -2.590368 0.001327 0.008706 0.001168
3 O -1.305313 6.244186 -2.317947 0.000000 0.000000 0.000000
4 C -0.977398 2.350315 -0.522215 0.000000 0.000000 0.000000
5 C 0.675339 3.283732 1.482423 0.000000 0.000000 0.000000
6 C 2.466686 1.718284 2.355631 0.000000 0.000000 0.000000
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 7420.7 date: Mon Apr 12 14:31:45 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.38849E-06
Largest S eigenvalue : 5.55170E-06
Time after variat. SCF: 7425.5
Time prior to 1st pass: 7425.6
Total DFT energy = -714.572642457505
One electron energy = -2462.142745511093
Coulomb energy = 1086.706351289098
Exchange-Corr. energy = -89.070396139585
Nuclear repulsion energy = 749.934147904075
Numeric. integr. density = 92.000005116162
Total iterative time = 161.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 0.000786 0.001912 0.001366
2 N -1.715602 3.993050 -2.590368 -0.001279 -0.008482 -0.001126
3 O -1.305313 6.244186 -2.317947 0.000000 0.000000 0.000000
4 C -0.977398 2.350315 -0.522215 0.000000 0.000000 0.000000
5 C 0.675339 3.283732 1.482423 0.000000 0.000000 0.000000
6 C 2.466686 1.718284 2.355631 0.000000 0.000000 0.000000
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 7637.6 date: Mon Apr 12 14:35:22 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37948E-06
Largest S eigenvalue : 5.52690E-06
Time after variat. SCF: 7642.4
Time prior to 1st pass: 7642.5
Total DFT energy = -714.572652321945
One electron energy = -2462.120081273833
Coulomb energy = 1086.695116633470
Exchange-Corr. energy = -89.069916877459
Nuclear repulsion energy = 749.922229195878
Numeric. integr. density = 92.000005444994
Total iterative time = 161.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.001683 -0.001184 -0.004083
2 N -1.715602 4.003050 -2.580368 0.002165 0.001127 0.006546
3 O -1.305313 6.244186 -2.317947 0.000000 0.000000 0.000000
4 C -0.977398 2.350315 -0.522215 0.000000 0.000000 0.000000
5 C 0.675339 3.283732 1.482423 0.000000 0.000000 0.000000
6 C 2.466686 1.718284 2.355631 0.000000 0.000000 0.000000
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 7852.2 date: Mon Apr 12 14:38:57 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37737E-06
Largest S eigenvalue : 5.55324E-06
Time after variat. SCF: 7857.1
Time prior to 1st pass: 7857.1
Total DFT energy = -714.572652380925
One electron energy = -2462.048470531273
Coulomb energy = 1086.663738039026
Exchange-Corr. energy = -89.072871282631
Nuclear repulsion energy = 749.884951393953
Numeric. integr. density = 92.000004908260
Total iterative time = 160.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 0.001729 0.001195 0.004154
2 N -1.715602 4.003050 -2.600368 -0.002211 -0.001200 -0.006598
3 O -1.305313 6.244186 -2.317947 0.000000 0.000000 0.000000
4 C -0.977398 2.350315 -0.522215 0.000000 0.000000 0.000000
5 C 0.675339 3.283732 1.482423 0.000000 0.000000 0.000000
6 C 2.466686 1.718284 2.355631 0.000000 0.000000 0.000000
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 8066.7 date: Mon Apr 12 14:42:31 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37938E-06
Largest S eigenvalue : 5.53289E-06
Time after variat. SCF: 8071.5
Time prior to 1st pass: 8071.6
Total DFT energy = -714.572681485730
One electron energy = -2462.067714276258
Coulomb energy = 1086.672118836025
Exchange-Corr. energy = -89.070468876415
Nuclear repulsion energy = 749.893382830918
Numeric. integr. density = 92.000005151063
Total iterative time = 97.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 0.000101 -0.000551 -0.000238
2 N -1.715602 4.003050 -2.590368 -0.001028 -0.000635 -0.000262
3 O -1.295313 6.244186 -2.317947 0.000709 0.001164 0.000513
4 C -0.977398 2.350315 -0.522215 0.000000 0.000000 0.000000
5 C 0.675339 3.283732 1.482423 0.000000 0.000000 0.000000
6 C 2.466686 1.718284 2.355631 0.000000 0.000000 0.000000
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 8223.7 date: Mon Apr 12 14:45:08 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37739E-06
Largest S eigenvalue : 5.54706E-06
Time after variat. SCF: 8228.6
Time prior to 1st pass: 8228.6
Total DFT energy = -714.572681706392
One electron energy = -2462.099364724173
Coulomb energy = 1086.685928252803
Exchange-Corr. energy = -89.072315298955
Nuclear repulsion energy = 749.913070063933
Numeric. integr. density = 92.000005202676
Total iterative time = 97.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000126 0.000498 0.000219
2 N -1.715602 4.003050 -2.590368 0.001021 0.000622 0.000267
3 O -1.315313 6.244186 -2.317947 -0.000663 -0.001108 -0.000470
4 C -0.977398 2.350315 -0.522215 0.000000 0.000000 0.000000
5 C 0.675339 3.283732 1.482423 0.000000 0.000000 0.000000
6 C 2.466686 1.718284 2.355631 0.000000 0.000000 0.000000
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 8381.2 date: Mon Apr 12 14:47:46 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37836E-06
Largest S eigenvalue : 5.54432E-06
Time after variat. SCF: 8386.1
Time prior to 1st pass: 8386.1
Total DFT energy = -714.572651489960
One electron energy = -2461.668080725980
Coulomb energy = 1086.469259923778
Exchange-Corr. energy = -89.066484858980
Nuclear repulsion energy = 749.692654171222
Numeric. integr. density = 92.000004895957
Total iterative time = 161.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000371 -0.000612 -0.000587
2 N -1.715602 4.003050 -2.590368 -0.000694 -0.005323 -0.000231
3 O -1.305313 6.254186 -2.317947 0.001079 0.006666 0.000583
4 C -0.977398 2.350315 -0.522215 0.000000 0.000000 0.000000
5 C 0.675339 3.283732 1.482423 0.000000 0.000000 0.000000
6 C 2.466686 1.718284 2.355631 0.000000 0.000000 0.000000
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 8605.1 date: Mon Apr 12 14:51:29 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37843E-06
Largest S eigenvalue : 5.53557E-06
Time after variat. SCF: 8609.9
Time prior to 1st pass: 8610.0
Total DFT energy = -714.572650925969
One electron energy = -2462.502240156536
Coulomb energy = 1086.890425878606
Exchange-Corr. energy = -89.076334214233
Nuclear repulsion energy = 750.115497566194
Numeric. integr. density = 92.000005431426
Total iterative time = 159.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 0.000344 0.000556 0.000554
2 N -1.715602 4.003050 -2.590368 0.000756 0.005589 0.000287
3 O -1.305313 6.234186 -2.317947 -0.001099 -0.006894 -0.000573
4 C -0.977398 2.350315 -0.522215 0.000000 0.000000 0.000000
5 C 0.675339 3.283732 1.482423 0.000000 0.000000 0.000000
6 C 2.466686 1.718284 2.355631 0.000000 0.000000 0.000000
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 8825.1 date: Mon Apr 12 14:55:09 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37845E-06
Largest S eigenvalue : 5.53868E-06
Time after variat. SCF: 8830.0
Time prior to 1st pass: 8830.0
Total DFT energy = -714.572678093422
One electron energy = -2462.113988927906
Coulomb energy = 1086.695213290293
Exchange-Corr. energy = -89.070462247240
Nuclear repulsion energy = 749.916559791431
Numeric. integr. density = 92.000005020158
Total iterative time = 97.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000277 -0.000907 -0.000068
2 N -1.715602 4.003050 -2.590368 -0.000173 -0.000017 -0.001204
3 O -1.305313 6.244186 -2.307947 0.000490 0.000540 0.001221
4 C -0.977398 2.350315 -0.522215 0.000000 0.000000 0.000000
5 C 0.675339 3.283732 1.482423 0.000000 0.000000 0.000000
6 C 2.466686 1.718284 2.355631 0.000000 0.000000 0.000000
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 8983.1 date: Mon Apr 12 14:57:47 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37835E-06
Largest S eigenvalue : 5.54116E-06
Time after variat. SCF: 8988.0
Time prior to 1st pass: 8988.1
Total DFT energy = -714.572678194028
One electron energy = -2462.053311246553
Coulomb energy = 1086.662953557054
Exchange-Corr. energy = -89.072322305138
Nuclear repulsion energy = 749.890001800610
Numeric. integr. density = 92.000005334411
Total iterative time = 97.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 0.000249 0.000849 0.000030
2 N -1.715602 4.003050 -2.590368 0.000182 0.000032 0.001221
3 O -1.305313 6.244186 -2.327947 -0.000454 -0.000499 -0.001176
4 C -0.977398 2.350315 -0.522215 0.000000 0.000000 0.000000
5 C 0.675339 3.283732 1.482423 0.000000 0.000000 0.000000
6 C 2.466686 1.718284 2.355631 0.000000 0.000000 0.000000
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 9139.8 date: Mon Apr 12 15:00:24 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.38073E-06
Largest S eigenvalue : 5.45562E-06
Time after variat. SCF: 9144.6
Time prior to 1st pass: 9144.7
Total DFT energy = -714.572674847108
One electron energy = -2462.154147043789
Coulomb energy = 1086.716189347566
Exchange-Corr. energy = -89.072183013519
Nuclear repulsion energy = 749.937465862634
Numeric. integr. density = 92.000003604361
Total iterative time = 161.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000014 0.000009 -0.000427
2 N -1.715602 4.003050 -2.590368 -0.000838 0.000048 -0.000140
3 O -1.305313 6.244186 -2.317947 0.000233 0.000002 0.000006
4 C -0.967398 2.350315 -0.522215 0.002101 0.000194 0.001435
5 C 0.675339 3.283732 1.482423 0.000000 0.000000 0.000000
6 C 2.466686 1.718284 2.355631 0.000000 0.000000 0.000000
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 9373.9 date: Mon Apr 12 15:04:18 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37696E-06
Largest S eigenvalue : 5.62689E-06
Time after variat. SCF: 9378.7
Time prior to 1st pass: 9378.8
Total DFT energy = -714.572674351470
One electron energy = -2462.013240070582
Coulomb energy = 1086.642018993070
Exchange-Corr. energy = -89.070558791986
Nuclear repulsion energy = 749.869105518029
Numeric. integr. density = 92.000006738872
Total iterative time = 159.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000018 -0.000071 0.000391
2 N -1.715602 4.003050 -2.590368 0.000849 -0.000020 0.000166
3 O -1.305313 6.244186 -2.317947 -0.000200 0.000023 0.000037
4 C -0.987398 2.350315 -0.522215 -0.002122 -0.000202 -0.001666
5 C 0.675339 3.283732 1.482423 0.000000 0.000000 0.000000
6 C 2.466686 1.718284 2.355631 0.000000 0.000000 0.000000
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 9606.6 date: Mon Apr 12 15:08:11 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.42061E-06
Largest S eigenvalue : 5.57944E-06
Time after variat. SCF: 9611.4
Time prior to 1st pass: 9611.5
Total DFT energy = -714.572646820641
One electron energy = -2462.016666406364
Coulomb energy = 1086.642778654152
Exchange-Corr. energy = -89.070140984278
Nuclear repulsion energy = 749.871381915849
Numeric. integr. density = 92.000004863457
Total iterative time = 161.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000027 0.000205 0.000005
2 N -1.715602 4.003050 -2.590368 0.000188 -0.000813 -0.000018
3 O -1.305313 6.244186 -2.317947 -0.000017 -0.000787 0.000357
4 C -0.977398 2.360315 -0.522215 0.000174 0.007642 0.000193
5 C 0.675339 3.283732 1.482423 0.000000 0.000000 0.000000
6 C 2.466686 1.718284 2.355631 0.000000 0.000000 0.000000
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 9841.0 date: Mon Apr 12 15:12:05 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.33596E-06
Largest S eigenvalue : 5.50204E-06
Time after variat. SCF: 9845.9
Time prior to 1st pass: 9846.0
Total DFT energy = -714.572646189971
One electron energy = -2462.152512544260
Coulomb energy = 1086.716359384501
Exchange-Corr. energy = -89.072651588939
Nuclear repulsion energy = 749.936158558727
Numeric. integr. density = 92.000005568690
Total iterative time = 159.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000004 -0.000267 -0.000044
2 N -1.715602 4.003050 -2.590368 -0.000165 0.000831 0.000065
3 O -1.305313 6.244186 -2.317947 0.000048 0.000803 -0.000313
4 C -0.977398 2.340315 -0.522215 -0.000220 -0.007831 -0.000480
5 C 0.675339 3.283732 1.482423 0.000000 0.000000 0.000000
6 C 2.466686 1.718284 2.355631 0.000000 0.000000 0.000000
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 10072.8 date: Mon Apr 12 15:15:57 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.38271E-06
Largest S eigenvalue : 5.52847E-06
Time after variat. SCF: 10077.7
Time prior to 1st pass: 10077.7
Total DFT energy = -714.572667073229
One electron energy = -2462.052609888804
Coulomb energy = 1086.664959009334
Exchange-Corr. energy = -89.071072375739
Nuclear repulsion energy = 749.886056181981
Numeric. integr. density = 92.000004202725
Total iterative time = 160.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000429 0.000053 -0.000645
2 N -1.715602 4.003050 -2.590368 -0.000032 0.000165 -0.001187
3 O -1.305313 6.244186 -2.317947 0.000016 0.000241 0.000158
4 C -0.977398 2.350315 -0.512215 0.001537 0.000351 0.003773
5 C 0.675339 3.283732 1.482423 0.000000 0.000000 0.000000
6 C 2.466686 1.718284 2.355631 0.000000 0.000000 0.000000
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 10304.1 date: Mon Apr 12 15:19:48 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37493E-06
Largest S eigenvalue : 5.55236E-06
Time after variat. SCF: 10308.9
Time prior to 1st pass: 10309.0
Total DFT energy = -714.572664234426
One electron energy = -2462.115647991172
Coulomb energy = 1086.693674378372
Exchange-Corr. energy = -89.071688791543
Nuclear repulsion energy = 749.920998169917
Numeric. integr. density = 92.000006167613
Total iterative time = 161.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 0.000403 -0.000114 0.000614
2 N -1.715602 4.003050 -2.590368 0.000056 -0.000162 0.001236
3 O -1.305313 6.244186 -2.317947 0.000017 -0.000216 -0.000116
4 C -0.977398 2.350315 -0.532215 -0.001558 -0.000323 -0.004024
5 C 0.675339 3.283732 1.482423 0.000000 0.000000 0.000000
6 C 2.466686 1.718284 2.355631 0.000000 0.000000 0.000000
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 10536.4 date: Mon Apr 12 15:23:41 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37759E-06
Largest S eigenvalue : 5.54707E-06
Time after variat. SCF: 10541.3
Time prior to 1st pass: 10541.4
Total DFT energy = -714.572660239139
One electron energy = -2462.073817622833
Coulomb energy = 1086.675101665955
Exchange-Corr. energy = -89.071936714447
Nuclear repulsion energy = 749.897992432187
Numeric. integr. density = 92.000006233268
Total iterative time = 96.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000003 -0.000068 -0.000068
2 N -1.715602 4.003050 -2.590368 -0.000141 0.000112 -0.000097
3 O -1.305313 6.244186 -2.317947 0.000027 0.000050 0.000016
4 C -0.977398 2.350315 -0.522215 -0.000997 -0.000166 -0.000825
5 C 0.685339 3.283732 1.482423 0.004571 -0.001599 0.002167
6 C 2.466686 1.718284 2.355631 0.000000 0.000000 0.000000
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 10720.8 date: Mon Apr 12 15:26:45 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37938E-06
Largest S eigenvalue : 5.53288E-06
Time after variat. SCF: 10725.7
Time prior to 1st pass: 10725.8
Total DFT energy = -714.572661436051
One electron energy = -2462.094164774862
Coulomb energy = 1086.683339799191
Exchange-Corr. energy = -89.070850274585
Nuclear repulsion energy = 749.909013814205
Numeric. integr. density = 92.000004192655
Total iterative time = 96.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000024 0.000008 0.000040
2 N -1.715602 4.003050 -2.590368 0.000149 -0.000090 0.000113
3 O -1.305313 6.244186 -2.317947 0.000007 -0.000021 0.000027
4 C -0.977398 2.350315 -0.522215 0.000968 0.000136 0.000594
5 C 0.665339 3.283732 1.482423 -0.004422 0.001635 -0.002147
6 C 2.466686 1.718284 2.355631 0.000000 0.000000 0.000000
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 10897.5 date: Mon Apr 12 15:29:42 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37791E-06
Largest S eigenvalue : 5.54010E-06
Time after variat. SCF: 10902.4
Time prior to 1st pass: 10902.5
Total DFT energy = -714.572645894354
One electron energy = -2461.903024418012
Coulomb energy = 1086.589514344745
Exchange-Corr. energy = -89.070334098806
Nuclear repulsion energy = 749.811198277719
Numeric. integr. density = 92.000005494734
Total iterative time = 96.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000017 -0.000087 0.000016
2 N -1.715602 4.003050 -2.590368 0.000114 0.000233 0.000226
3 O -1.305313 6.244186 -2.317947 0.000022 -0.000013 0.000026
4 C -0.977398 2.350315 -0.522215 -0.000585 -0.001239 -0.000705
5 C 0.675339 3.293732 1.482423 -0.001559 0.007405 0.000451
6 C 2.466686 1.718284 2.355631 0.000000 0.000000 0.000000
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 11074.6 date: Mon Apr 12 15:32:39 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37864E-06
Largest S eigenvalue : 5.54035E-06
Time after variat. SCF: 11079.4
Time prior to 1st pass: 11079.5
Total DFT energy = -714.572647307612
One electron energy = -2462.265321763533
Coulomb energy = 1086.769112722452
Exchange-Corr. energy = -89.072461747986
Nuclear repulsion energy = 749.996023481455
Numeric. integr. density = 92.000004885347
Total iterative time = 96.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000009 0.000029 -0.000044
2 N -1.715602 4.003050 -2.590368 -0.000105 -0.000213 -0.000209
3 O -1.305313 6.244186 -2.317947 0.000011 0.000040 0.000016
4 C -0.977398 2.350315 -0.522215 0.000550 0.001195 0.000451
5 C 0.675339 3.273732 1.482423 0.001706 -0.007201 -0.000386
6 C 2.466686 1.718284 2.355631 0.000000 0.000000 0.000000
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 11256.8 date: Mon Apr 12 15:35:41 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37895E-06
Largest S eigenvalue : 5.56993E-06
Time after variat. SCF: 11261.7
Time prior to 1st pass: 11261.8
Total DFT energy = -714.572668507179
One electron energy = -2461.966318468283
Coulomb energy = 1086.620659058010
Exchange-Corr. energy = -89.071211444727
Nuclear repulsion energy = 749.844202347821
Numeric. integr. density = 92.000005653925
Total iterative time = 159.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000023 -0.000035 -0.000043
2 N -1.715602 4.003050 -2.590368 -0.000209 0.000056 -0.000143
3 O -1.305313 6.244186 -2.317947 -0.000012 -0.000046 -0.000024
4 C -0.977398 2.350315 -0.522215 -0.000562 -0.000097 -0.001520
5 C 0.675339 3.283732 1.492423 0.002196 0.000483 0.003327
6 C 2.466686 1.718284 2.355631 0.000000 0.000000 0.000000
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 11501.3 date: Mon Apr 12 15:39:46 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37818E-06
Largest S eigenvalue : 5.51032E-06
Time after variat. SCF: 11506.1
Time prior to 1st pass: 11506.2
Total DFT energy = -714.572668420471
One electron energy = -2462.201765349099
Coulomb energy = 1086.737907579672
Exchange-Corr. energy = -89.071546493278
Nuclear repulsion energy = 749.962735842234
Numeric. integr. density = 92.000004748328
Total iterative time = 160.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000008 -0.000026 0.000007
2 N -1.715602 4.003050 -2.590368 0.000224 -0.000031 0.000165
3 O -1.305313 6.244186 -2.317947 0.000046 0.000075 0.000068
4 C -0.977398 2.350315 -0.522215 0.000548 0.000079 0.001293
5 C 0.675339 3.283732 1.472423 -0.002107 -0.000385 -0.003355
6 C 2.466686 1.718284 2.355631 0.000000 0.000000 0.000000
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 11746.7 date: Mon Apr 12 15:43:51 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.38066E-06
Largest S eigenvalue : 5.57642E-06
Time after variat. SCF: 11751.6
Time prior to 1st pass: 11751.7
Total DFT energy = -714.572653095103
One electron energy = -2461.948877820544
Coulomb energy = 1086.612871446915
Exchange-Corr. energy = -89.070859889919
Nuclear repulsion energy = 749.834213168445
Numeric. integr. density = 92.000005436059
Total iterative time = 96.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000009 0.000006 0.000004
2 N -1.715602 4.003050 -2.590368 -0.000008 -0.000160 -0.000074
3 O -1.305313 6.244186 -2.317947 0.000039 0.000140 0.000039
4 C -0.977398 2.350315 -0.522215 -0.000351 -0.000061 -0.000395
5 C 0.675339 3.283732 1.482423 -0.002637 0.001832 -0.001086
6 C 2.476686 1.718284 2.355631 0.006070 -0.001304 0.003209
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 11932.7 date: Mon Apr 12 15:46:57 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37625E-06
Largest S eigenvalue : 5.50388E-06
Time after variat. SCF: 11937.6
Time prior to 1st pass: 11937.7
Total DFT energy = -714.572653335779
One electron energy = -2462.219198186708
Coulomb energy = 1086.745644234382
Exchange-Corr. energy = -89.071925415492
Nuclear repulsion energy = 749.972826032038
Numeric. integr. density = 92.000004971667
Total iterative time = 95.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000018 -0.000065 -0.000033
2 N -1.715602 4.003050 -2.590368 0.000018 0.000182 0.000093
3 O -1.305313 6.244186 -2.317947 -0.000005 -0.000114 0.000004
4 C -0.977398 2.350315 -0.522215 0.000311 0.000021 0.000142
5 C 0.675339 3.283732 1.482423 0.002788 -0.001766 0.001131
6 C 2.456686 1.718284 2.355631 -0.006067 0.001396 -0.003049
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 12120.9 date: Mon Apr 12 15:50:05 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37425E-06
Largest S eigenvalue : 5.54281E-06
Time after variat. SCF: 12125.8
Time prior to 1st pass: 12125.9
Total DFT energy = -714.572658373108
One electron energy = -2461.989397214259
Coulomb energy = 1086.632767193199
Exchange-Corr. energy = -89.071950080045
Nuclear repulsion energy = 749.855921727997
Numeric. integr. density = 92.000005243892
Total iterative time = 158.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000003 -0.000022 -0.000025
2 N -1.715602 4.003050 -2.590368 -0.000061 0.000000 -0.000008
3 O -1.305313 6.244186 -2.317947 0.000022 0.000021 0.000027
4 C -0.977398 2.350315 -0.522215 0.000028 0.000274 -0.000030
5 C 0.675339 3.283732 1.482423 0.001655 -0.002572 0.000577
6 C 2.466686 1.728284 2.355631 -0.001313 0.005352 0.000523
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 12370.4 date: Mon Apr 12 15:54:15 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.38258E-06
Largest S eigenvalue : 5.53675E-06
Time after variat. SCF: 12375.2
Time prior to 1st pass: 12375.3
Total DFT energy = -714.572658178753
One electron energy = -2462.179534191877
Coulomb energy = 1086.726226165045
Exchange-Corr. energy = -89.070822170160
Nuclear repulsion energy = 749.951472018239
Numeric. integr. density = 92.000005153325
Total iterative time = 160.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000028 -0.000039 -0.000012
2 N -1.715602 4.003050 -2.590368 0.000074 0.000029 0.000030
3 O -1.305313 6.244186 -2.317947 0.000012 0.000005 0.000015
4 C -0.977398 2.350315 -0.522215 -0.000070 -0.000307 -0.000225
5 C 0.675339 3.283732 1.482423 -0.001498 0.002676 -0.000538
6 C 2.466686 1.708284 2.355631 0.001297 -0.005397 -0.000420
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 12629.4 date: Mon Apr 12 15:58:34 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.38409E-06
Largest S eigenvalue : 5.53844E-06
Time after variat. SCF: 12634.3
Time prior to 1st pass: 12634.4
Total DFT energy = -714.572665426865
One electron energy = -2461.940680904561
Coulomb energy = 1086.608665752652
Exchange-Corr. energy = -89.070886634575
Nuclear repulsion energy = 749.830236359619
Numeric. integr. density = 92.000004857061
Total iterative time = 96.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 0.000018 0.000014 0.000042
2 N -1.715602 4.003050 -2.590368 -0.000041 -0.000163 -0.000087
3 O -1.305313 6.244186 -2.317947 0.000033 0.000101 0.000037
4 C -0.977398 2.350315 -0.522215 -0.000341 -0.000076 -0.000344
5 C 0.675339 3.283732 1.482423 -0.001083 0.000808 -0.001142
6 C 2.466686 1.718284 2.365631 0.003160 0.000463 0.003722
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 12819.5 date: Mon Apr 12 16:01:44 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37299E-06
Largest S eigenvalue : 5.54238E-06
Time after variat. SCF: 12824.2
Time prior to 1st pass: 12824.3
Total DFT energy = -714.572667198112
One electron energy = -2462.226865608297
Coulomb energy = 1086.749583244499
Exchange-Corr. energy = -89.071881723840
Nuclear repulsion energy = 749.976496889526
Numeric. integr. density = 92.000005504142
Total iterative time = 95.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000048 -0.000075 -0.000078
2 N -1.715602 4.003050 -2.590368 0.000054 0.000193 0.000109
3 O -1.305313 6.244186 -2.317947 0.000001 -0.000076 0.000005
4 C -0.977398 2.350315 -0.522215 0.000305 0.000040 0.000094
5 C 0.675339 3.283732 1.482423 0.001202 -0.000693 0.001151
6 C 2.466686 1.718284 2.345631 -0.003118 -0.000433 -0.003559
7 H 3.942658 2.360095 3.615641 0.000000 0.000000 0.000000
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 13004.9 date: Mon Apr 12 16:04:49 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37834E-06
Largest S eigenvalue : 5.53280E-06
Time after variat. SCF: 13009.5
Time prior to 1st pass: 13009.6
Total DFT energy = -714.572674015555
One electron energy = -2462.045052554741
Coulomb energy = 1086.659002468825
Exchange-Corr. energy = -89.069990270739
Nuclear repulsion energy = 749.883366341100
Numeric. integr. density = 92.000005303746
Total iterative time = 97.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000006 -0.000018 0.000001
2 N -1.715602 4.003050 -2.590368 -0.000003 -0.000029 -0.000001
3 O -1.305313 6.244186 -2.317947 0.000016 0.000015 0.000019
4 C -0.977398 2.350315 -0.522215 0.000000 -0.000018 -0.000178
5 C 0.675339 3.283732 1.482423 -0.000046 -0.000030 -0.000110
6 C 2.466686 1.718284 2.355631 -0.002018 -0.000602 -0.001303
7 H 3.952658 2.360095 3.615641 0.002055 0.000665 0.001487
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 13187.9 date: Mon Apr 12 16:07:52 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37845E-06
Largest S eigenvalue : 5.54722E-06
Time after variat. SCF: 13192.5
Time prior to 1st pass: 13192.7
Total DFT energy = -714.572673848999
One electron energy = -2462.123288971831
Coulomb energy = 1086.699683171903
Exchange-Corr. energy = -89.072795813343
Nuclear repulsion energy = 749.923727764271
Numeric. integr. density = 92.000005055974
Total iterative time = 97.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000022 -0.000041 -0.000033
2 N -1.715602 4.003050 -2.590368 0.000013 0.000052 0.000020
3 O -1.305313 6.244186 -2.317947 0.000018 0.000014 0.000024
4 C -0.977398 2.350315 -0.522215 -0.000042 -0.000017 -0.000076
5 C 0.675339 3.283732 1.482423 0.000161 0.000151 0.000129
6 C 2.466686 1.718284 2.355631 0.002066 0.000631 0.001492
7 H 3.932658 2.360095 3.615641 -0.002105 -0.000659 -0.001558
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 13374.2 date: Mon Apr 12 16:10:59 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37842E-06
Largest S eigenvalue : 5.53870E-06
Time after variat. SCF: 13379.1
Time prior to 1st pass: 13379.2
Total DFT energy = -714.572680620508
One electron energy = -2462.060860013433
Coulomb energy = 1086.667691110950
Exchange-Corr. energy = -89.070841200385
Nuclear repulsion energy = 749.891329482360
Numeric. integr. density = 92.000005290558
Total iterative time = 96.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000010 -0.000027 -0.000004
2 N -1.715602 4.003050 -2.590368 0.000009 0.000010 0.000015
3 O -1.305313 6.244186 -2.317947 0.000015 0.000009 0.000019
4 C -0.977398 2.350315 -0.522215 0.000014 -0.000057 -0.000126
5 C 0.675339 3.283732 1.482423 0.000216 0.000139 0.000136
6 C 2.466686 1.718284 2.355631 -0.000639 -0.000792 -0.000578
7 H 3.942658 2.370095 3.615641 0.000652 0.000831 0.000666
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 13560.3 date: Mon Apr 12 16:14:05 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37837E-06
Largest S eigenvalue : 5.54121E-06
Time after variat. SCF: 13565.2
Time prior to 1st pass: 13565.3
Total DFT energy = -714.572680939547
One electron energy = -2462.107333984000
Coulomb energy = 1086.690904905579
Exchange-Corr. energy = -89.071938071937
Nuclear repulsion energy = 749.915686210810
Numeric. integr. density = 92.000005075773
Total iterative time = 98.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000019 -0.000032 -0.000029
2 N -1.715602 4.003050 -2.590368 0.000001 0.000012 0.000004
3 O -1.305313 6.244186 -2.317947 0.000019 0.000021 0.000023
4 C -0.977398 2.350315 -0.522215 -0.000057 0.000023 -0.000129
5 C 0.675339 3.283732 1.482423 -0.000102 -0.000020 -0.000119
6 C 2.466686 1.718284 2.355631 0.000661 0.000792 0.000727
7 H 3.942658 2.350095 3.615641 -0.000676 -0.000802 -0.000698
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 13754.0 date: Mon Apr 12 16:17:18 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37827E-06
Largest S eigenvalue : 5.54017E-06
Time after variat. SCF: 13758.8
Time prior to 1st pass: 13758.8
Total DFT energy = -714.572676862647
One electron energy = -2462.047573702607
Coulomb energy = 1086.660440200698
Exchange-Corr. energy = -89.070199045856
Nuclear repulsion energy = 749.884655685118
Numeric. integr. density = 92.000005307211
Total iterative time = 95.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 0.000003 -0.000018 0.000011
2 N -1.715602 4.003050 -2.590368 0.000000 -0.000008 0.000006
3 O -1.305313 6.244186 -2.317947 0.000017 0.000016 0.000019
4 C -0.977398 2.350315 -0.522215 -0.000050 -0.000076 -0.000087
5 C 0.675339 3.283732 1.482423 -0.000016 0.000015 -0.000017
6 C 2.466686 1.718284 2.355631 -0.001364 -0.000588 -0.001460
7 H 3.942658 2.360095 3.625641 0.001496 0.000686 0.001538
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 13945.1 date: Mon Apr 12 16:20:29 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37852E-06
Largest S eigenvalue : 5.53995E-06
Time after variat. SCF: 13949.9
Time prior to 1st pass: 13949.9
Total DFT energy = -714.572676638876
One electron energy = -2462.120706738050
Coulomb energy = 1086.698213578106
Exchange-Corr. energy = -89.072584193431
Nuclear repulsion energy = 749.922400714499
Numeric. integr. density = 92.000005060872
Total iterative time = 96.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000031 -0.000041 -0.000043
2 N -1.715602 4.003050 -2.590368 0.000010 0.000030 0.000012
3 O -1.305313 6.244186 -2.317947 0.000017 0.000013 0.000024
4 C -0.977398 2.350315 -0.522215 0.000009 0.000041 -0.000168
5 C 0.675339 3.283732 1.482423 0.000129 0.000106 0.000033
6 C 2.466686 1.718284 2.355631 0.001415 0.000611 0.001618
7 H 3.942658 2.360095 3.605641 -0.001550 -0.000676 -0.001575
8 C 2.729210 -0.961680 1.502619 0.000000 0.000000 0.000000
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 14127.7 date: Mon Apr 12 16:23:32 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.38263E-06
Largest S eigenvalue : 5.54063E-06
Time after variat. SCF: 14132.4
Time prior to 1st pass: 14132.5
Total DFT energy = -714.572652545369
One electron energy = -2462.018173054307
Coulomb energy = 1086.648681066360
Exchange-Corr. energy = -89.073171336940
Nuclear repulsion energy = 749.870010779518
Numeric. integr. density = 92.000004953762
Total iterative time = 158.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000008 -0.000063 -0.000009
2 N -1.715602 4.003050 -2.590368 0.000026 0.000128 -0.000052
3 O -1.305313 6.244186 -2.317947 0.000001 -0.000050 0.000023
4 C -0.977398 2.350315 -0.522215 0.000098 -0.000029 -0.000063
5 C 0.675339 3.283732 1.482423 -0.000082 0.000316 0.000053
6 C 2.466686 1.718284 2.355631 -0.000650 -0.000208 -0.000117
7 H 3.942658 2.360095 3.615641 0.000005 -0.000187 -0.000058
8 C 2.739210 -0.961680 1.502619 0.006546 -0.002930 0.001649
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 14382.8 date: Mon Apr 12 16:27:47 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37415E-06
Largest S eigenvalue : 5.53923E-06
Time after variat. SCF: 14387.7
Time prior to 1st pass: 14387.8
Total DFT energy = -714.572652430683
One electron energy = -2462.150960696117
Coulomb energy = 1086.710509096267
Exchange-Corr. energy = -89.069621479533
Nuclear repulsion energy = 749.937420648700
Numeric. integr. density = 92.000005415329
Total iterative time = 159.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000022 0.000001 -0.000028
2 N -1.715602 4.003050 -2.590368 -0.000013 -0.000097 0.000072
3 O -1.305313 6.244186 -2.317947 0.000033 0.000076 0.000020
4 C -0.977398 2.350315 -0.522215 -0.000139 -0.000007 -0.000191
5 C 0.675339 3.283732 1.482423 0.000197 -0.000197 -0.000033
6 C 2.466686 1.718284 2.355631 0.000671 0.000225 0.000268
7 H 3.942658 2.360095 3.615641 -0.000026 0.000211 0.000030
8 C 2.719210 -0.961680 1.502619 -0.006501 0.002731 -0.001738
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 14635.0 date: Mon Apr 12 16:31:59 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.38039E-06
Largest S eigenvalue : 5.54985E-06
Time after variat. SCF: 14639.9
Time prior to 1st pass: 14640.0
Total DFT energy = -714.572656262848
One electron energy = -2462.048335569074
Coulomb energy = 1086.660509324047
Exchange-Corr. energy = -89.069897956085
Nuclear repulsion energy = 749.885067938264
Numeric. integr. density = 92.000005212492
Total iterative time = 158.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000015 -0.000025 -0.000012
2 N -1.715602 4.003050 -2.590368 0.000003 0.000023 -0.000053
3 O -1.305313 6.244186 -2.317947 0.000016 0.000003 0.000026
4 C -0.977398 2.350315 -0.522215 0.000095 -0.000242 -0.000180
5 C 0.675339 3.283732 1.482423 0.000395 -0.000171 0.000184
6 C 2.466686 1.718284 2.355631 -0.000206 -0.001358 -0.000341
7 H 3.942658 2.360095 3.615641 0.000013 -0.000065 -0.000019
8 C 2.729210 -0.951680 1.502619 -0.002804 0.005813 -0.000434
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 14882.9 date: Mon Apr 12 16:36:07 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37637E-06
Largest S eigenvalue : 5.52979E-06
Time after variat. SCF: 14887.6
Time prior to 1st pass: 14887.7
Total DFT energy = -714.572655708756
One electron energy = -2462.120487159596
Coulomb energy = 1086.698453298371
Exchange-Corr. energy = -89.072883785145
Nuclear repulsion energy = 749.922261937613
Numeric. integr. density = 92.000005179886
Total iterative time = 159.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000016 -0.000037 -0.000025
2 N -1.715602 4.003050 -2.590368 0.000011 0.000007 0.000075
3 O -1.305313 6.244186 -2.317947 0.000018 0.000022 0.000016
4 C -0.977398 2.350315 -0.522215 -0.000137 0.000203 -0.000075
5 C 0.675339 3.283732 1.482423 -0.000275 0.000284 -0.000164
6 C 2.466686 1.718284 2.355631 0.000234 0.001313 0.000467
7 H 3.942658 2.360095 3.615641 -0.000035 0.000089 -0.000009
8 C 2.729210 -0.971680 1.502619 0.002837 -0.005841 0.000362
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 15138.7 date: Mon Apr 12 16:40:23 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37666E-06
Largest S eigenvalue : 5.53949E-06
Time after variat. SCF: 15143.6
Time prior to 1st pass: 15143.7
Total DFT energy = -714.572672605509
One electron energy = -2462.071686417501
Coulomb energy = 1086.673794024524
Exchange-Corr. energy = -89.072257938473
Nuclear repulsion energy = 749.897477725941
Numeric. integr. density = 92.000005429460
Total iterative time = 160.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000011 -0.000036 -0.000021
2 N -1.715602 4.003050 -2.590368 -0.000046 0.000066 -0.000019
3 O -1.305313 6.244186 -2.317947 0.000021 -0.000031 0.000022
4 C -0.977398 2.350315 -0.522215 0.000111 -0.000143 -0.000157
5 C 0.675339 3.283732 1.482423 0.000114 0.000246 0.000140
6 C 2.466686 1.718284 2.355631 -0.000115 -0.000373 -0.001020
7 H 3.942658 2.360095 3.615641 -0.000009 -0.000169 -0.000014
8 C 2.729210 -0.961680 1.512619 0.001663 -0.000433 0.002572
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 15390.9 date: Mon Apr 12 16:44:35 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.38038E-06
Largest S eigenvalue : 5.54059E-06
Time after variat. SCF: 15395.7
Time prior to 1st pass: 15395.8
Total DFT energy = -714.572671271031
One electron energy = -2462.095413749859
Coulomb energy = 1086.684287673702
Exchange-Corr. energy = -89.070472359240
Nuclear repulsion energy = 749.908927164366
Numeric. integr. density = 92.000004899121
Total iterative time = 161.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000019 -0.000026 -0.000016
2 N -1.715602 4.003050 -2.590368 0.000059 -0.000034 0.000041
3 O -1.305313 6.244186 -2.317947 0.000013 0.000056 0.000021
4 C -0.977398 2.350315 -0.522215 -0.000150 0.000108 -0.000096
5 C 0.675339 3.283732 1.482423 -0.000001 -0.000122 -0.000123
6 C 2.466686 1.718284 2.355631 0.000135 0.000380 0.001171
7 H 3.942658 2.360095 3.615641 -0.000013 0.000192 -0.000014
8 C 2.729210 -0.961680 1.492619 -0.001707 0.000370 -0.002705
9 O 4.483405 -2.270240 2.055193 0.000000 0.000000 0.000000
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 15652.8 date: Mon Apr 12 16:48:57 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37793E-06
Largest S eigenvalue : 5.53947E-06
Time after variat. SCF: 15657.4
Time prior to 1st pass: 15657.5
Total DFT energy = -714.572657954280
One electron energy = -2461.727448091230
Coulomb energy = 1086.497514846375
Exchange-Corr. energy = -89.067342990302
Nuclear repulsion energy = 749.724618280877
Numeric. integr. density = 92.000005147855
Total iterative time = 158.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000023 -0.000021 -0.000030
2 N -1.715602 4.003050 -2.590368 0.000020 -0.000054 0.000062
3 O -1.305313 6.244186 -2.317947 0.000020 0.000049 0.000013
4 C -0.977398 2.350315 -0.522215 -0.000101 0.000029 -0.000180
5 C 0.675339 3.283732 1.482423 0.000189 0.000026 0.000032
6 C 2.466686 1.718284 2.355631 -0.000165 0.000444 0.000087
7 H 3.942658 2.360095 3.615641 -0.000005 0.000014 -0.000004
8 C 2.729210 -0.961680 1.502619 -0.004789 0.003147 -0.001397
9 O 4.493405 -2.270240 2.055193 0.005462 -0.003660 0.001679
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 15906.6 date: Mon Apr 12 16:53:11 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37885E-06
Largest S eigenvalue : 5.54036E-06
Time after variat. SCF: 15911.4
Time prior to 1st pass: 15911.5
Total DFT energy = -714.572656976014
One electron energy = -2462.441821021093
Coulomb energy = 1086.861658727613
Exchange-Corr. energy = -89.075440191178
Nuclear repulsion energy = 750.082945508644
Numeric. integr. density = 92.000005227530
Total iterative time = 159.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000008 -0.000041 -0.000006
2 N -1.715602 4.003050 -2.590368 -0.000007 0.000085 -0.000039
3 O -1.305313 6.244186 -2.317947 0.000014 -0.000024 0.000029
4 C -0.977398 2.350315 -0.522215 0.000060 -0.000063 -0.000073
5 C 0.675339 3.283732 1.482423 -0.000075 0.000095 -0.000014
6 C 2.466686 1.718284 2.355631 0.000183 -0.000434 0.000061
7 H 3.942658 2.360095 3.615641 -0.000016 0.000011 -0.000023
8 C 2.729210 -0.961680 1.502619 0.004878 -0.003337 0.001335
9 O 4.473405 -2.270240 2.055193 -0.005627 0.003799 -0.001728
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 16160.3 date: Mon Apr 12 16:57:25 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37794E-06
Largest S eigenvalue : 5.53960E-06
Time after variat. SCF: 16165.1
Time prior to 1st pass: 16165.2
Total DFT energy = -714.572667476090
One electron energy = -2462.250671713709
Coulomb energy = 1086.764308322229
Exchange-Corr. energy = -89.074409811438
Nuclear repulsion energy = 749.988105726828
Numeric. integr. density = 92.000005128159
Total iterative time = 159.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000012 -0.000034 -0.000014
2 N -1.715602 4.003050 -2.590368 0.000001 0.000037 0.000018
3 O -1.305313 6.244186 -2.317947 0.000017 0.000003 0.000023
4 C -0.977398 2.350315 -0.522215 -0.000039 0.000020 -0.000106
5 C 0.675339 3.283732 1.482423 -0.000063 0.000020 -0.000081
6 C 2.466686 1.718284 2.355631 0.000558 -0.000547 0.000129
7 H 3.942658 2.360095 3.615641 -0.000007 0.000049 -0.000012
8 C 2.729210 -0.961680 1.502619 0.003102 -0.003179 0.000776
9 O 4.483405 -2.260240 2.055193 -0.003790 0.003513 -0.000965
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 16414.0 date: Mon Apr 12 17:01:38 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37885E-06
Largest S eigenvalue : 5.54022E-06
Time after variat. SCF: 16418.7
Time prior to 1st pass: 16418.8
Total DFT energy = -714.572667898142
One electron energy = -2461.917716076321
Coulomb energy = 1086.594423307017
Exchange-Corr. energy = -89.068353463449
Nuclear repulsion energy = 749.818978334611
Numeric. integr. density = 92.000005246907
Total iterative time = 159.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000019 -0.000027 -0.000023
2 N -1.715602 4.003050 -2.590368 0.000012 -0.000007 0.000005
3 O -1.305313 6.244186 -2.317947 0.000016 0.000022 0.000019
4 C -0.977398 2.350315 -0.522215 -0.000003 -0.000053 -0.000149
5 C 0.675339 3.283732 1.482423 0.000177 0.000100 0.000098
6 C 2.466686 1.718284 2.355631 -0.000533 0.000555 0.000019
7 H 3.942658 2.360095 3.615641 -0.000013 -0.000024 -0.000016
8 C 2.729210 -0.961680 1.502619 -0.003046 0.003083 -0.000865
9 O 4.483405 -2.280240 2.055193 0.003662 -0.003466 0.000951
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 16673.6 date: Mon Apr 12 17:05:58 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37851E-06
Largest S eigenvalue : 5.54106E-06
Time after variat. SCF: 16678.3
Time prior to 1st pass: 16678.4
Total DFT energy = -714.572680661487
One electron energy = -2461.983885977559
Coulomb energy = 1086.628346696233
Exchange-Corr. energy = -89.070099699393
Nuclear repulsion energy = 749.852958319232
Numeric. integr. density = 92.000005195224
Total iterative time = 153.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000021 -0.000027 -0.000022
2 N -1.715602 4.003050 -2.590368 0.000038 -0.000022 0.000029
3 O -1.305313 6.244186 -2.317947 0.000015 0.000036 0.000020
4 C -0.977398 2.350315 -0.522215 -0.000097 0.000019 -0.000153
5 C 0.675339 3.283732 1.482423 0.000086 -0.000009 0.000025
6 C 2.466686 1.718284 2.355631 0.000024 0.000026 0.000330
7 H 3.942658 2.360095 3.615641 0.000004 0.000035 -0.000022
8 C 2.729210 -0.961680 1.502619 -0.001380 0.000855 -0.001156
9 O 4.483405 -2.270240 2.065193 0.001683 -0.000951 0.000903
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 16923.4 date: Mon Apr 12 17:10:08 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37829E-06
Largest S eigenvalue : 5.53879E-06
Time after variat. SCF: 16928.1
Time prior to 1st pass: 16928.2
Total DFT energy = -714.572679311369
One electron energy = -2462.182254554290
Coulomb energy = 1086.727895237618
Exchange-Corr. energy = -89.071880017103
Nuclear repulsion energy = 749.953560022405
Numeric. integr. density = 92.000005173592
Total iterative time = 97.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000024 -0.000044 -0.000044
2 N -1.715602 4.003050 -2.590368 -0.000024 0.000073 0.000000
3 O -1.305313 6.244186 -2.317947 0.000021 -0.000002 0.000024
4 C -0.977398 2.350315 -0.522215 0.000036 0.000018 -0.000096
5 C 0.675339 3.283732 1.482423 0.000048 0.000144 0.000000
6 C 2.466686 1.718284 2.355631 0.000007 -0.000015 -0.000166
7 H 3.942658 2.360095 3.615641 -0.000035 -0.000017 -0.000017
8 C 2.729210 -0.961680 1.502619 0.001409 -0.000955 0.001070
9 O 4.483405 -2.270240 2.045193 -0.001748 0.000985 -0.000901
10 C 0.342904 -1.963195 0.168775 0.000000 0.000000 0.000000
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 17114.6 date: Mon Apr 12 17:13:19 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.38496E-06
Largest S eigenvalue : 5.57573E-06
Time after variat. SCF: 17119.3
Time prior to 1st pass: 17119.4
Total DFT energy = -714.572662758489
One electron energy = -2462.049635096007
Coulomb energy = 1086.661834603299
Exchange-Corr. energy = -89.070245461619
Nuclear repulsion energy = 749.885383195839
Numeric. integr. density = 92.000005009117
Total iterative time = 155.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000052 -0.000030 -0.000064
2 N -1.715602 4.003050 -2.590368 0.000140 -0.000079 0.000095
3 O -1.305313 6.244186 -2.317947 -0.000001 0.000049 0.000018
4 C -0.977398 2.350315 -0.522215 -0.000146 0.000157 -0.000166
5 C 0.675339 3.283732 1.482423 0.000019 0.000029 -0.000079
6 C 2.466686 1.718284 2.355631 -0.000062 -0.000133 0.000050
7 H 3.942658 2.360095 3.615641 0.000006 -0.000000 -0.000039
8 C 2.729210 -0.961680 1.502619 -0.000483 -0.000344 -0.000126
9 O 4.483405 -2.270240 2.055193 -0.000695 0.000206 -0.000386
10 C 0.352904 -1.963195 0.168775 0.004405 -0.001458 0.001649
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 17365.4 date: Mon Apr 12 17:17:30 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37113E-06
Largest S eigenvalue : 5.50572E-06
Time after variat. SCF: 17370.1
Time prior to 1st pass: 17370.2
Total DFT energy = -714.572664241167
One electron energy = -2462.118565030543
Coulomb energy = 1086.696784158870
Exchange-Corr. energy = -89.072516523983
Nuclear repulsion energy = 749.921633154489
Numeric. integr. density = 92.000005323682
Total iterative time = 160.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 0.000021 -0.000031 0.000027
2 N -1.715602 4.003050 -2.590368 -0.000127 0.000111 -0.000075
3 O -1.305313 6.244186 -2.317947 0.000035 -0.000026 0.000025
4 C -0.977398 2.350315 -0.522215 0.000104 -0.000195 -0.000087
5 C 0.675339 3.283732 1.482423 0.000094 0.000095 0.000098
6 C 2.466686 1.718284 2.355631 0.000083 0.000144 0.000098
7 H 3.942658 2.360095 3.615641 -0.000027 0.000026 0.000012
8 C 2.729210 -0.961680 1.502619 0.000425 0.000255 -0.000006
9 O 4.483405 -2.270240 2.055193 0.000651 -0.000189 0.000391
10 C 0.332904 -1.963195 0.168775 -0.004250 0.001509 -0.001516
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 17624.1 date: Mon Apr 12 17:21:48 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.38005E-06
Largest S eigenvalue : 5.47517E-06
Time after variat. SCF: 17629.0
Time prior to 1st pass: 17629.1
Total DFT energy = -714.572655254532
One electron energy = -2462.146423243503
Coulomb energy = 1086.713887873246
Exchange-Corr. energy = -89.072565007057
Nuclear repulsion energy = 749.932445122782
Numeric. integr. density = 92.000005458616
Total iterative time = 193.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000010 -0.000023 0.000003
2 N -1.715602 4.003050 -2.590368 -0.000007 0.000045 -0.000055
3 O -1.305313 6.244186 -2.317947 0.000010 -0.000050 0.000035
4 C -0.977398 2.350315 -0.522215 0.000086 -0.000403 -0.000118
5 C 0.675339 3.283732 1.482423 0.000172 -0.000042 0.000040
6 C 2.466686 1.718284 2.355631 -0.000135 -0.000033 -0.000130
7 H 3.942658 2.360095 3.615641 -0.000022 -0.000036 0.000003
8 C 2.729210 -0.961680 1.502619 -0.000130 -0.000875 -0.000108
9 O 4.483405 -2.270240 2.055193 0.000068 0.000227 0.000065
10 C 0.342904 -1.953195 0.168775 -0.001482 0.006008 -0.001480
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 17911.2 date: Mon Apr 12 17:26:35 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37691E-06
Largest S eigenvalue : 5.60630E-06
Time after variat. SCF: 17916.0
Time prior to 1st pass: 17916.1
Total DFT energy = -714.572655017569
One electron energy = -2462.022932970810
Coulomb energy = 1086.645335444619
Exchange-Corr. energy = -89.070230062725
Nuclear repulsion energy = 749.875172571348
Numeric. integr. density = 92.000004939480
Total iterative time = 190.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000021 -0.000038 -0.000040
2 N -1.715602 4.003050 -2.590368 0.000022 -0.000014 0.000077
3 O -1.305313 6.244186 -2.317947 0.000023 0.000073 0.000008
4 C -0.977398 2.350315 -0.522215 -0.000129 0.000366 -0.000137
5 C 0.675339 3.283732 1.482423 -0.000061 0.000165 -0.000022
6 C 2.466686 1.718284 2.355631 0.000155 0.000042 0.000277
7 H 3.942658 2.360095 3.615641 0.000001 0.000061 -0.000030
8 C 2.729210 -0.961680 1.502619 0.000101 0.000807 -0.000008
9 O 4.483405 -2.270240 2.055193 -0.000106 -0.000214 -0.000054
10 C 0.342904 -1.973195 0.168775 0.001518 -0.006009 0.001587
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 18202.0 date: Mon Apr 12 17:31:26 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37882E-06
Largest S eigenvalue : 5.54062E-06
Time after variat. SCF: 18206.7
Time prior to 1st pass: 18206.8
Total DFT energy = -714.572673279332
One electron energy = -2462.143636474468
Coulomb energy = 1086.708264382432
Exchange-Corr. energy = -89.071764875520
Nuclear repulsion energy = 749.934463688224
Numeric. integr. density = 92.000005376800
Total iterative time = 164.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000018 -0.000032 -0.000033
2 N -1.715602 4.003050 -2.590368 -0.000039 0.000005 0.000073
3 O -1.305313 6.244186 -2.317947 0.000030 0.000020 0.000018
4 C -0.977398 2.350315 -0.522215 -0.000051 0.000071 -0.000097
5 C 0.675339 3.283732 1.482423 0.000020 0.000021 -0.000093
6 C 2.466686 1.718284 2.355631 -0.000128 -0.000186 0.000134
7 H 3.942658 2.360095 3.615641 -0.000007 -0.000003 -0.000023
8 C 2.729210 -0.961680 1.502619 0.000159 -0.000069 -0.000645
9 O 4.483405 -2.270240 2.055193 -0.000460 0.000123 -0.000040
10 C 0.342904 -1.963195 0.178775 0.001647 -0.001529 0.002312
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 18466.8 date: Mon Apr 12 17:35:51 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37833E-06
Largest S eigenvalue : 5.53889E-06
Time after variat. SCF: 18471.7
Time prior to 1st pass: 18471.8
Total DFT energy = -714.572674603478
One electron energy = -2462.023663229581
Coulomb energy = 1086.649896790611
Exchange-Corr. energy = -89.070976626872
Nuclear repulsion energy = 749.872068462364
Numeric. integr. density = 92.000004969230
Total iterative time = 160.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000014 -0.000029 -0.000005
2 N -1.715602 4.003050 -2.590368 0.000052 0.000028 -0.000052
3 O -1.305313 6.244186 -2.317947 0.000003 0.000004 0.000024
4 C -0.977398 2.350315 -0.522215 0.000009 -0.000103 -0.000158
5 C 0.675339 3.283732 1.482423 0.000091 0.000102 0.000111
6 C 2.466686 1.718284 2.355631 0.000149 0.000195 0.000016
7 H 3.942658 2.360095 3.615641 -0.000014 0.000028 -0.000005
8 C 2.729210 -0.961680 1.502619 -0.000193 -0.000004 0.000527
9 O 4.483405 -2.270240 2.055193 0.000421 -0.000109 0.000051
10 C 0.342904 -1.963195 0.158775 -0.001518 0.001539 -0.002175
11 C -1.066717 -0.134589 -0.700721 0.000000 0.000000 0.000000
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 18719.2 date: Mon Apr 12 17:40:04 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.36557E-06
Largest S eigenvalue : 5.52846E-06
Time after variat. SCF: 18724.1
Time prior to 1st pass: 18724.2
Total DFT energy = -714.572672325385
One electron energy = -2462.219998245021
Coulomb energy = 1086.747279915407
Exchange-Corr. energy = -89.073496147234
Nuclear repulsion energy = 749.973542151462
Numeric. integr. density = 92.000005143737
Total iterative time = 159.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 0.000025 -0.000017 0.000023
2 N -1.715602 4.003050 -2.590368 -0.000098 0.000148 -0.000044
3 O -1.305313 6.244186 -2.317947 0.000044 0.000016 0.000003
4 C -0.977398 2.350315 -0.522215 -0.000168 -0.000141 -0.000011
5 C 0.675339 3.283732 1.482423 0.000011 0.000094 -0.000048
6 C 2.466686 1.718284 2.355631 -0.000062 0.000040 0.000001
7 H 3.942658 2.360095 3.615641 0.000013 0.000031 -0.000031
8 C 2.729210 -0.961680 1.502619 -0.000489 -0.000104 -0.000322
9 O 4.483405 -2.270240 2.055193 0.000049 0.000042 0.000019
10 C 0.342904 -1.963195 0.168775 -0.001998 0.002069 -0.000839
11 C -1.056717 -0.134589 -0.700721 0.002603 -0.002133 0.001270
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 11 xyz: 1(-) wall time: 18974.4 date: Mon Apr 12 17:44:19 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.39041E-06
Largest S eigenvalue : 5.55451E-06
Time after variat. SCF: 18979.1
Time prior to 1st pass: 18979.2
Total DFT energy = -714.572671581447
One electron energy = -2461.947598286451
Coulomb energy = 1086.611007754925
Exchange-Corr. energy = -89.069248874803
Nuclear repulsion energy = 749.833167824882
Numeric. integr. density = 92.000005197342
Total iterative time = 160.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000056 -0.000044 -0.000060
2 N -1.715602 4.003050 -2.590368 0.000110 -0.000117 0.000067
3 O -1.305313 6.244186 -2.317947 -0.000010 0.000007 0.000040
4 C -0.977398 2.350315 -0.522215 0.000125 0.000126 -0.000241
5 C 0.675339 3.283732 1.482423 0.000101 0.000029 0.000067
6 C 2.466686 1.718284 2.355631 0.000080 -0.000029 0.000146
7 H 3.942658 2.360095 3.615641 -0.000033 -0.000006 0.000003
8 C 2.729210 -0.961680 1.502619 0.000463 0.000031 0.000206
9 O 4.483405 -2.270240 2.055193 -0.000088 -0.000026 -0.000009
10 C 0.342904 -1.963195 0.168775 0.002112 -0.002025 0.000943
11 C -1.076717 -0.134589 -0.700721 -0.002665 0.002068 -0.001199
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 11 xyz: 2(+) wall time: 19241.8 date: Mon Apr 12 17:48:46 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.34379E-06
Largest S eigenvalue : 5.55625E-06
Time after variat. SCF: 19246.5
Time prior to 1st pass: 19246.6
Total DFT energy = -714.572638012246
One electron energy = -2462.129926591114
Coulomb energy = 1086.702080109781
Exchange-Corr. energy = -89.072230263307
Nuclear repulsion energy = 749.927438732393
Numeric. integr. density = 92.000005184819
Total iterative time = 161.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000038 -0.000035 -0.000102
2 N -1.715602 4.003050 -2.590368 -0.000060 -0.000530 0.000277
3 O -1.305313 6.244186 -2.317947 0.000081 0.000131 0.000051
4 C -0.977398 2.350315 -0.522215 -0.000010 -0.005116 -0.000481
5 C 0.675339 3.283732 1.482423 -0.000339 -0.000085 -0.000371
6 C 2.466686 1.718284 2.355631 0.000078 -0.000207 0.000134
7 H 3.942658 2.360095 3.615641 0.000015 0.000011 -0.000035
8 C 2.729210 -0.961680 1.502619 0.000144 0.000072 0.000135
9 O 4.483405 -2.270240 2.055193 -0.000083 0.000003 -0.000032
10 C 0.342904 -1.963195 0.168775 0.002182 -0.003172 0.001335
11 C -1.066717 -0.124589 -0.700721 -0.002100 0.009465 -0.001138
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 11 xyz: 2(-) wall time: 19497.5 date: Mon Apr 12 17:53:02 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.41328E-06
Largest S eigenvalue : 5.52536E-06
Time after variat. SCF: 19502.2
Time prior to 1st pass: 19502.3
Total DFT energy = -714.572638182954
One electron energy = -2462.039866281799
Coulomb energy = 1086.657387853827
Exchange-Corr. energy = -89.070607130918
Nuclear repulsion energy = 749.880447375936
Numeric. integr. density = 92.000005243908
Total iterative time = 160.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 0.000009 -0.000024 0.000070
2 N -1.715602 4.003050 -2.590368 0.000073 0.000542 -0.000256
3 O -1.305313 6.244186 -2.317947 -0.000047 -0.000098 -0.000008
4 C -0.977398 2.350315 -0.522215 -0.000039 0.004902 0.000213
5 C 0.675339 3.283732 1.482423 0.000445 0.000205 0.000384
6 C 2.466686 1.718284 2.355631 -0.000057 0.000217 0.000016
7 H 3.942658 2.360095 3.615641 -0.000035 0.000015 0.000009
8 C 2.729210 -0.961680 1.502619 -0.000175 -0.000132 -0.000253
9 O 4.483405 -2.270240 2.055193 0.000051 0.000006 0.000044
10 C 0.342904 -1.963195 0.168775 -0.002129 0.003235 -0.001256
11 C -1.066717 -0.144589 -0.700721 0.002103 -0.009354 0.001252
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 11 xyz: 3(+) wall time: 19751.7 date: Mon Apr 12 17:57:16 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37140E-06
Largest S eigenvalue : 5.53669E-06
Time after variat. SCF: 19756.6
Time prior to 1st pass: 19756.7
Total DFT energy = -714.572676523973
One electron energy = -2462.175701367439
Coulomb energy = 1086.725367136135
Exchange-Corr. energy = -89.072869707985
Nuclear repulsion energy = 749.950527415316
Numeric. integr. density = 92.000005649807
Total iterative time = 159.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 0.000001 -0.000030 -0.000046
2 N -1.715602 4.003050 -2.590368 0.000019 0.000241 0.000124
3 O -1.305313 6.244186 -2.317947 -0.000004 0.000086 -0.000036
4 C -0.977398 2.350315 -0.522215 -0.000058 -0.000376 -0.000783
5 C 0.675339 3.283732 1.482423 0.000017 -0.000166 0.000023
6 C 2.466686 1.718284 2.355631 -0.000074 0.000031 0.000064
7 H 3.942658 2.360095 3.615641 -0.000001 0.000008 -0.000014
8 C 2.729210 -0.961680 1.502619 -0.000212 -0.000084 -0.000117
9 O 4.483405 -2.270240 2.055193 0.000037 0.000014 0.000026
10 C 0.342904 -1.963195 0.168775 -0.000829 0.001375 -0.000828
11 C -1.066717 -0.134589 -0.690721 0.001202 -0.001219 0.001693
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 11 xyz: 3(-) wall time: 20005.9 date: Mon Apr 12 18:01:30 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.38636E-06
Largest S eigenvalue : 5.54360E-06
Time after variat. SCF: 20010.5
Time prior to 1st pass: 20010.6
Total DFT energy = -714.572677043484
One electron energy = -2461.991667048782
Coulomb energy = 1086.632813509790
Exchange-Corr. energy = -89.069866211970
Nuclear repulsion energy = 749.856042707478
Numeric. integr. density = 92.000004742250
Total iterative time = 159.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000032 -0.000031 0.000008
2 N -1.715602 4.003050 -2.590368 -0.000005 -0.000208 -0.000104
3 O -1.305313 6.244186 -2.317947 0.000037 -0.000063 0.000079
4 C -0.977398 2.350315 -0.522215 0.000015 0.000361 0.000529
5 C 0.675339 3.283732 1.482423 0.000095 0.000287 -0.000005
6 C 2.466686 1.718284 2.355631 0.000092 -0.000020 0.000084
7 H 3.942658 2.360095 3.615641 -0.000019 0.000017 -0.000013
8 C 2.729210 -0.961680 1.502619 0.000187 0.000013 0.000005
9 O 4.483405 -2.270240 2.055193 -0.000077 0.000001 -0.000017
10 C 0.342904 -1.963195 0.168775 0.000948 -0.001365 0.000958
11 C -1.066717 -0.134589 -0.710721 -0.001271 0.001185 -0.001650
12 N -0.648022 -4.451179 0.877825 0.000000 0.000000 0.000000
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 12 xyz: 1(+) wall time: 20271.6 date: Mon Apr 12 18:05:56 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37669E-06
Largest S eigenvalue : 5.53215E-06
Time after variat. SCF: 20282.8
Time prior to 1st pass: 20282.9
Total DFT energy = -714.572654252692
One electron energy = -2462.108888189581
Coulomb energy = 1086.689935973488
Exchange-Corr. energy = -89.070489890383
Nuclear repulsion energy = 749.916787853783
Numeric. integr. density = 92.000005386315
Total iterative time = 155.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000026 -0.000030 -0.000041
2 N -1.715602 4.003050 -2.590368 0.000003 0.000031 0.000044
3 O -1.305313 6.244186 -2.317947 0.000018 0.000015 0.000013
4 C -0.977398 2.350315 -0.522215 -0.000016 -0.000010 -0.000162
5 C 0.675339 3.283732 1.482423 0.000070 0.000096 0.000023
6 C 2.466686 1.718284 2.355631 -0.000016 0.000034 0.000044
7 H 3.942658 2.360095 3.615641 -0.000011 0.000004 -0.000016
8 C 2.729210 -0.961680 1.502619 0.000002 -0.000358 0.000063
9 O 4.483405 -2.270240 2.055193 -0.000024 0.000109 -0.000028
10 C 0.342904 -1.963195 0.168775 -0.000976 -0.000145 0.000085
11 C -1.066717 -0.134589 -0.700721 0.000098 0.000154 -0.000021
12 N -0.638022 -4.451179 0.877825 0.006152 0.000777 0.003354
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 12 xyz: 1(-) wall time: 20526.5 date: Mon Apr 12 18:10:11 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.38010E-06
Largest S eigenvalue : 5.54754E-06
Time after variat. SCF: 20531.2
Time prior to 1st pass: 20531.3
Total DFT energy = -714.572653968653
One electron energy = -2462.059279689208
Coulomb energy = 1086.668692041445
Exchange-Corr. energy = -89.072284209807
Nuclear repulsion energy = 749.890217888917
Numeric. integr. density = 92.000004956035
Total iterative time = 155.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000005 -0.000032 0.000005
2 N -1.715602 4.003050 -2.590368 0.000011 0.000000 -0.000022
3 O -1.305313 6.244186 -2.317947 0.000015 0.000008 0.000030
4 C -0.977398 2.350315 -0.522215 -0.000026 -0.000023 -0.000091
5 C 0.675339 3.283732 1.482423 0.000042 0.000027 -0.000006
6 C 2.466686 1.718284 2.355631 0.000036 -0.000024 0.000104
7 H 3.942658 2.360095 3.615641 -0.000010 0.000021 -0.000012
8 C 2.729210 -0.961680 1.502619 -0.000028 0.000287 -0.000175
9 O 4.483405 -2.270240 2.055193 -0.000018 -0.000095 0.000037
10 C 0.342904 -1.963195 0.168775 0.001095 0.000131 0.000039
11 C -1.066717 -0.134589 -0.700721 -0.000177 -0.000159 0.000071
12 N -0.658022 -4.451179 0.877825 -0.006236 -0.000910 -0.003392
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 12 xyz: 2(+) wall time: 20779.2 date: Mon Apr 12 18:14:24 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37892E-06
Largest S eigenvalue : 5.55295E-06
Time after variat. SCF: 20784.0
Time prior to 1st pass: 20784.1
Total DFT energy = -714.572657234123
One electron energy = -2462.160773199169
Coulomb energy = 1086.714949122322
Exchange-Corr. energy = -89.069845574434
Nuclear repulsion energy = 749.943012417159
Numeric. integr. density = 92.000005127554
Total iterative time = 155.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000034 -0.000021 -0.000042
2 N -1.715602 4.003050 -2.590368 0.000073 -0.000061 0.000066
3 O -1.305313 6.244186 -2.317947 0.000006 0.000053 0.000006
4 C -0.977398 2.350315 -0.522215 -0.000058 0.000156 -0.000040
5 C 0.675339 3.283732 1.482423 -0.000010 0.000098 -0.000036
6 C 2.466686 1.718284 2.355631 0.000002 -0.000023 0.000113
7 H 3.942658 2.360095 3.615641 -0.000004 0.000020 -0.000013
8 C 2.729210 -0.961680 1.502619 -0.000294 -0.000007 -0.000247
9 O 4.483405 -2.270240 2.055193 0.000113 -0.000119 0.000095
10 C 0.342904 -1.963195 0.168775 -0.000064 -0.000956 0.000076
11 C -1.066717 -0.134589 -0.700721 0.000095 -0.000518 0.000191
12 N -0.648022 -4.441179 0.877825 0.000829 0.005615 -0.001280
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 12 xyz: 2(-) wall time: 21032.6 date: Mon Apr 12 18:18:37 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37788E-06
Largest S eigenvalue : 5.52690E-06
Time after variat. SCF: 21037.4
Time prior to 1st pass: 21037.5
Total DFT energy = -714.572656853618
One electron energy = -2462.007582565463
Coulomb energy = 1086.643859198321
Exchange-Corr. energy = -89.072931710411
Nuclear repulsion energy = 749.863998223935
Numeric. integr. density = 92.000005246677
Total iterative time = 155.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 0.000004 -0.000041 0.000007
2 N -1.715602 4.003050 -2.590368 -0.000059 0.000093 -0.000045
3 O -1.305313 6.244186 -2.317947 0.000027 -0.000032 0.000036
4 C -0.977398 2.350315 -0.522215 0.000017 -0.000189 -0.000215
5 C 0.675339 3.283732 1.482423 0.000121 0.000026 0.000053
6 C 2.466686 1.718284 2.355631 0.000018 0.000035 0.000035
7 H 3.942658 2.360095 3.615641 -0.000016 0.000004 -0.000014
8 C 2.729210 -0.961680 1.502619 0.000269 -0.000064 0.000135
9 O 4.483405 -2.270240 2.055193 -0.000152 0.000133 -0.000085
10 C 0.342904 -1.963195 0.168775 0.000165 0.000900 0.000065
11 C -1.066717 -0.134589 -0.700721 -0.000177 0.000508 -0.000136
12 N -0.648022 -4.461179 0.877825 -0.000813 -0.005633 0.001308
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 12 xyz: 3(+) wall time: 21296.1 date: Mon Apr 12 18:23:00 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37990E-06
Largest S eigenvalue : 5.54030E-06
Time after variat. SCF: 21300.8
Time prior to 1st pass: 21300.9
Total DFT energy = -714.572651141775
One electron energy = -2462.088739472714
Coulomb energy = 1086.681743299597
Exchange-Corr. energy = -89.071800719516
Nuclear repulsion energy = 749.906145750858
Numeric. integr. density = 92.000004968341
Total iterative time = 154.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000028 -0.000049 -0.000030
2 N -1.715602 4.003050 -2.590368 0.000069 0.000039 -0.000006
3 O -1.305313 6.244186 -2.317947 0.000006 -0.000011 0.000024
4 C -0.977398 2.350315 -0.522215 0.000028 0.000047 -0.000010
5 C 0.675339 3.283732 1.482423 -0.000001 0.000101 0.000024
6 C 2.466686 1.718284 2.355631 -0.000003 -0.000016 0.000038
7 H 3.942658 2.360095 3.615641 -0.000014 0.000006 -0.000019
8 C 2.729210 -0.961680 1.502619 0.000026 -0.000212 0.000054
9 O 4.483405 -2.270240 2.055193 -0.000038 0.000107 -0.000060
10 C 0.342904 -1.963195 0.168775 0.000275 -0.000018 -0.000579
11 C -1.066717 -0.134589 -0.700721 -0.000188 0.000156 -0.000107
12 N -0.648022 -4.451179 0.887825 0.003379 -0.001360 0.006789
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 12 xyz: 3(-) wall time: 21551.0 date: Mon Apr 12 18:27:15 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37689E-06
Largest S eigenvalue : 5.53945E-06
Time after variat. SCF: 21555.6
Time prior to 1st pass: 21555.7
Total DFT energy = -714.572651587935
One electron energy = -2462.079683410631
Coulomb energy = 1086.677013351986
Exchange-Corr. energy = -89.070985572613
Nuclear repulsion energy = 749.901004043322
Numeric. integr. density = 92.000005351120
Total iterative time = 154.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000002 -0.000013 -0.000006
2 N -1.715602 4.003050 -2.590368 -0.000056 -0.000008 0.000028
3 O -1.305313 6.244186 -2.317947 0.000027 0.000035 0.000018
4 C -0.977398 2.350315 -0.522215 -0.000071 -0.000080 -0.000246
5 C 0.675339 3.283732 1.482423 0.000113 0.000021 -0.000007
6 C 2.466686 1.718284 2.355631 0.000023 0.000027 0.000110
7 H 3.942658 2.360095 3.615641 -0.000007 0.000018 -0.000009
8 C 2.729210 -0.961680 1.502619 -0.000052 0.000145 -0.000166
9 O 4.483405 -2.270240 2.055193 -0.000004 -0.000093 0.000069
10 C 0.342904 -1.963195 0.168775 -0.000152 0.000012 0.000704
11 C -1.066717 -0.134589 -0.700721 0.000111 -0.000165 0.000160
12 N -0.648022 -4.451179 0.867825 -0.003375 0.001187 -0.006697
13 O 0.312081 -5.494402 2.667828 0.000000 0.000000 0.000000
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 13 xyz: 1(+) wall time: 21803.8 date: Mon Apr 12 18:31:28 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37864E-06
Largest S eigenvalue : 5.54020E-06
Time after variat. SCF: 21808.7
Time prior to 1st pass: 21808.8
Total DFT energy = -714.572675336310
One electron energy = -2461.994592670025
Coulomb energy = 1086.634878578790
Exchange-Corr. energy = -89.069301998302
Nuclear repulsion energy = 749.856340753227
Numeric. integr. density = 92.000004941501
Total iterative time = 156.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000012 -0.000030 -0.000012
2 N -1.715602 4.003050 -2.590368 0.000011 0.000002 0.000004
3 O -1.305313 6.244186 -2.317947 0.000017 0.000019 0.000024
4 C -0.977398 2.350315 -0.522215 -0.000035 0.000002 -0.000117
5 C 0.675339 3.283732 1.482423 0.000047 0.000057 0.000007
6 C 2.466686 1.718284 2.355631 0.000015 -0.000002 0.000077
7 H 3.942658 2.360095 3.615641 -0.000010 0.000014 -0.000014
8 C 2.729210 -0.961680 1.502619 -0.000085 0.000005 -0.000088
9 O 4.483405 -2.270240 2.055193 -0.000016 -0.000076 0.000040
10 C 0.342904 -1.963195 0.168775 0.000266 0.000057 -0.000013
11 C -1.066717 -0.134589 -0.700721 -0.000017 -0.000056 0.000048
12 N -0.648022 -4.451179 0.877825 -0.001777 0.000628 -0.001485
13 O 0.322081 -5.494402 2.667828 0.001954 -0.000854 0.002307
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 13 xyz: 1(-) wall time: 22062.1 date: Mon Apr 12 18:35:46 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37814E-06
Largest S eigenvalue : 5.53963E-06
Time after variat. SCF: 22066.9
Time prior to 1st pass: 22067.0
Total DFT energy = -714.572673994532
One electron energy = -2462.168606929477
Coulomb energy = 1086.718673632449
Exchange-Corr. energy = -89.073176953719
Nuclear repulsion energy = 749.950436256215
Numeric. integr. density = 92.000005421149
Total iterative time = 92.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000032 -0.000039 -0.000053
2 N -1.715602 4.003050 -2.590368 0.000004 0.000043 0.000026
3 O -1.305313 6.244186 -2.317947 0.000019 0.000018 0.000020
4 C -0.977398 2.350315 -0.522215 -0.000019 0.000014 -0.000123
5 C 0.675339 3.283732 1.482423 0.000089 0.000074 0.000020
6 C 2.466686 1.718284 2.355631 0.000016 -0.000004 0.000071
7 H 3.942658 2.360095 3.615641 -0.000026 0.000006 -0.000027
8 C 2.729210 -0.961680 1.502619 0.000116 -0.000130 0.000003
9 O 4.483405 -2.270240 2.055193 -0.000090 0.000139 -0.000054
10 C 0.342904 -1.963195 0.168775 -0.000142 -0.000085 0.000148
11 C -1.066717 -0.134589 -0.700721 -0.000075 -0.000001 -0.000023
12 N -0.648022 -4.451179 0.877825 0.001960 -0.000673 0.001670
13 O 0.302081 -5.494402 2.667828 -0.001989 0.000927 -0.002486
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 13 xyz: 2(+) wall time: 22258.1 date: Mon Apr 12 18:39:02 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37822E-06
Largest S eigenvalue : 5.53996E-06
Time after variat. SCF: 22262.9
Time prior to 1st pass: 22263.0
Total DFT energy = -714.572673499551
One electron energy = -2462.368345639839
Coulomb energy = 1086.822537727377
Exchange-Corr. energy = -89.073753345296
Nuclear repulsion energy = 750.046887758207
Numeric. integr. density = 92.000005128950
Total iterative time = 155.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000016 -0.000040 -0.000022
2 N -1.715602 4.003050 -2.590368 -0.000008 0.000061 -0.000001
3 O -1.305313 6.244186 -2.317947 0.000017 -0.000011 0.000027
4 C -0.977398 2.350315 -0.522215 0.000008 -0.000050 -0.000154
5 C 0.675339 3.283732 1.482423 0.000082 0.000051 0.000016
6 C 2.466686 1.718284 2.355631 0.000006 0.000017 0.000073
7 H 3.942658 2.360095 3.615641 -0.000014 0.000010 -0.000017
8 C 2.729210 -0.961680 1.502619 0.000049 -0.000085 -0.000002
9 O 4.483405 -2.270240 2.055193 -0.000082 0.000026 -0.000012
10 C 0.342904 -1.963195 0.168775 0.000184 -0.000352 0.000557
11 C -1.066717 -0.134589 -0.700721 -0.000122 -0.000032 0.000046
12 N -0.648022 -4.451179 0.877825 0.000772 -0.002396 0.002016
13 O 0.312081 -5.484402 2.667828 -0.000863 0.002338 -0.002489
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 13 xyz: 2(-) wall time: 22516.4 date: Mon Apr 12 18:43:21 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37858E-06
Largest S eigenvalue : 5.53989E-06
Time after variat. SCF: 22521.3
Time prior to 1st pass: 22521.4
Total DFT energy = -714.572673551686
One electron energy = -2461.799811760498
Coulomb energy = 1086.536060516914
Exchange-Corr. energy = -89.069004312837
Nuclear repulsion energy = 749.760082004735
Numeric. integr. density = 92.000005225774
Total iterative time = 155.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000015 -0.000021 -0.000014
2 N -1.715602 4.003050 -2.590368 0.000021 -0.000030 0.000024
3 O -1.305313 6.244186 -2.317947 0.000016 0.000035 0.000016
4 C -0.977398 2.350315 -0.522215 -0.000050 0.000018 -0.000101
5 C 0.675339 3.283732 1.482423 0.000030 0.000072 -0.000000
6 C 2.466686 1.718284 2.355631 0.000013 -0.000008 0.000076
7 H 3.942658 2.360095 3.615641 -0.000007 0.000015 -0.000011
8 C 2.729210 -0.961680 1.502619 -0.000073 0.000016 -0.000110
9 O 4.483405 -2.270240 2.055193 0.000043 -0.000011 0.000022
10 C 0.342904 -1.963195 0.168775 -0.000059 0.000352 -0.000428
11 C -1.066717 -0.134589 -0.700721 0.000044 0.000026 0.000005
12 N -0.648022 -4.451179 0.877825 -0.000766 0.002307 -0.001956
13 O 0.312081 -5.504402 2.667828 0.000871 -0.002314 0.002364
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 13 xyz: 3(+) wall time: 22762.2 date: Mon Apr 12 18:47:27 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37852E-06
Largest S eigenvalue : 5.53911E-06
Time after variat. SCF: 22767.0
Time prior to 1st pass: 22767.1
Total DFT energy = -714.572662813877
One electron energy = -2461.789783278002
Coulomb energy = 1086.531289859432
Exchange-Corr. energy = -89.067427917099
Nuclear repulsion energy = 749.753258521792
Numeric. integr. density = 92.000004979169
Total iterative time = 155.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000011 -0.000024 -0.000012
2 N -1.715602 4.003050 -2.590368 0.000002 -0.000013 0.000025
3 O -1.305313 6.244186 -2.317947 0.000019 0.000032 0.000017
4 C -0.977398 2.350315 -0.522215 -0.000061 0.000011 -0.000147
5 C 0.675339 3.283732 1.482423 0.000046 0.000049 -0.000007
6 C 2.466686 1.718284 2.355631 0.000017 -0.000007 0.000085
7 H 3.942658 2.360095 3.615641 -0.000009 0.000015 -0.000011
8 C 2.729210 -0.961680 1.502619 -0.000110 0.000027 -0.000119
9 O 4.483405 -2.270240 2.055193 0.000022 -0.000060 0.000047
10 C 0.342904 -1.963195 0.168775 -0.000070 0.000486 -0.000174
11 C -1.066717 -0.134589 -0.700721 0.000068 -0.000007 0.000075
12 N -0.648022 -4.451179 0.877825 -0.001500 0.001746 -0.003723
13 O 0.312081 -5.494402 2.677828 0.002331 -0.002375 0.004484
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 13 xyz: 3(-) wall time: 23016.0 date: Mon Apr 12 18:51:40 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37827E-06
Largest S eigenvalue : 5.54073E-06
Time after variat. SCF: 23020.8
Time prior to 1st pass: 23020.9
Total DFT energy = -714.572661644917
One electron energy = -2462.379149065204
Coulomb energy = 1086.827689886265
Exchange-Corr. energy = -89.075363360307
Nuclear repulsion energy = 750.054160894329
Numeric. integr. density = 92.000005357948
Total iterative time = 155.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000020 -0.000038 -0.000025
2 N -1.715602 4.003050 -2.590368 0.000010 0.000044 -0.000002
3 O -1.305313 6.244186 -2.317947 0.000015 -0.000007 0.000025
4 C -0.977398 2.350315 -0.522215 0.000020 -0.000043 -0.000106
5 C 0.675339 3.283732 1.482423 0.000065 0.000074 0.000024
6 C 2.466686 1.718284 2.355631 0.000003 0.000017 0.000064
7 H 3.942658 2.360095 3.615641 -0.000013 0.000010 -0.000017
8 C 2.729210 -0.961680 1.502619 0.000086 -0.000095 0.000008
9 O 4.483405 -2.270240 2.055193 -0.000063 0.000076 -0.000038
10 C 0.342904 -1.963195 0.168775 0.000196 -0.000489 0.000297
11 C -1.066717 -0.134589 -0.700721 -0.000146 0.000000 -0.000024
12 N -0.648022 -4.451179 0.877825 0.001562 -0.001904 0.003848
13 O 0.312081 -5.494402 2.657828 -0.002391 0.002477 -0.004677
14 O -2.362590 -5.239136 -0.419577 0.000000 0.000000 0.000000
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 14 xyz: 1(+) wall time: 23264.7 date: Mon Apr 12 18:55:49 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37885E-06
Largest S eigenvalue : 5.53927E-06
Time after variat. SCF: 23269.4
Time prior to 1st pass: 23269.5
Total DFT energy = -714.572664621523
One electron energy = -2462.379145336569
Coulomb energy = 1086.828278233579
Exchange-Corr. energy = -89.075215802590
Nuclear repulsion energy = 750.053418284058
Numeric. integr. density = 92.000005393478
Total iterative time = 154.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000001 -0.000027 0.000009
2 N -1.715602 4.003050 -2.590368 -0.000003 0.000005 -0.000023
3 O -1.305313 6.244186 -2.317947 0.000018 0.000012 0.000028
4 C -0.977398 2.350315 -0.522215 -0.000023 -0.000051 -0.000130
5 C 0.675339 3.283732 1.482423 0.000046 0.000048 0.000008
6 C 2.466686 1.718284 2.355631 0.000013 -0.000001 0.000061
7 H 3.942658 2.360095 3.615641 -0.000009 0.000010 -0.000007
8 C 2.729210 -0.961680 1.502619 -0.000046 -0.000026 -0.000062
9 O 4.483405 -2.270240 2.055193 -0.000002 -0.000028 0.000020
10 C 0.342904 -1.963195 0.168775 -0.000127 -0.000462 -0.000094
11 C -1.066717 -0.134589 -0.700721 -0.000095 0.000049 0.000009
12 N -0.648022 -4.451179 0.877825 -0.003571 -0.001395 -0.002000
13 O 0.312081 -5.494402 2.667828 -0.000307 0.000035 -0.000759
14 O -2.352590 -5.239136 -0.419577 0.004129 0.001847 0.002907
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 14 xyz: 1(-) wall time: 23512.8 date: Mon Apr 12 18:59:57 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37794E-06
Largest S eigenvalue : 5.54050E-06
Time after variat. SCF: 23517.7
Time prior to 1st pass: 23517.8
Total DFT energy = -714.572664626308
One electron energy = -2461.789720133281
Coulomb energy = 1086.530666151677
Exchange-Corr. energy = -89.067569371812
Nuclear repulsion energy = 749.753958727107
Numeric. integr. density = 92.000004947525
Total iterative time = 154.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000030 -0.000034 -0.000045
2 N -1.715602 4.003050 -2.590368 0.000016 0.000025 0.000045
3 O -1.305313 6.244186 -2.317947 0.000015 0.000013 0.000015
4 C -0.977398 2.350315 -0.522215 -0.000019 0.000019 -0.000124
5 C 0.675339 3.283732 1.482423 0.000066 0.000075 0.000008
6 C 2.466686 1.718284 2.355631 0.000007 0.000011 0.000088
7 H 3.942658 2.360095 3.615641 -0.000011 0.000014 -0.000020
8 C 2.729210 -0.961680 1.502619 0.000020 -0.000043 -0.000050
9 O 4.483405 -2.270240 2.055193 -0.000040 0.000042 -0.000011
10 C 0.342904 -1.963195 0.168775 0.000252 0.000458 0.000216
11 C -1.066717 -0.134589 -0.700721 0.000017 -0.000055 0.000041
12 N -0.648022 -4.451179 0.877825 0.003470 0.001261 0.001930
13 O 0.312081 -5.494402 2.667828 0.000331 -0.000019 0.000671
14 O -2.372590 -5.239136 -0.419577 -0.004076 -0.001750 -0.002799
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 14 xyz: 2(+) wall time: 23768.9 date: Mon Apr 12 19:04:13 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37915E-06
Largest S eigenvalue : 5.53200E-06
Time after variat. SCF: 23773.8
Time prior to 1st pass: 23773.8
Total DFT energy = -714.572675954707
One electron energy = -2462.317987112737
Coulomb energy = 1086.797628720722
Exchange-Corr. energy = -89.073225070903
Nuclear repulsion energy = 750.020907508212
Numeric. integr. density = 92.000005041059
Total iterative time = 155.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000005 -0.000032 0.000002
2 N -1.715602 4.003050 -2.590368 -0.000005 0.000025 -0.000018
3 O -1.305313 6.244186 -2.317947 0.000018 0.000005 0.000028
4 C -0.977398 2.350315 -0.522215 -0.000007 -0.000054 -0.000135
5 C 0.675339 3.283732 1.482423 0.000049 0.000057 0.000012
6 C 2.466686 1.718284 2.355631 -0.000003 0.000008 0.000047
7 H 3.942658 2.360095 3.615641 -0.000006 0.000007 -0.000012
8 C 2.729210 -0.961680 1.502619 0.000033 -0.000106 0.000012
9 O 4.483405 -2.270240 2.055193 -0.000035 0.000031 -0.000011
10 C 0.342904 -1.963195 0.168775 -0.000460 -0.000305 -0.000122
11 C -1.066717 -0.134589 -0.700721 -0.000089 0.000039 0.000008
12 N -0.648022 -4.451179 0.877825 -0.001507 -0.001930 -0.000842
13 O 0.312081 -5.494402 2.667828 0.000246 0.000461 0.000084
14 O -2.362590 -5.229136 -0.419577 0.001795 0.001811 0.000910
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 14 xyz: 2(-) wall time: 24020.3 date: Mon Apr 12 19:08:25 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37765E-06
Largest S eigenvalue : 5.54791E-06
Time after variat. SCF: 24025.2
Time prior to 1st pass: 24025.3
Total DFT energy = -714.572676427267
One electron energy = -2461.849897609600
Coulomb energy = 1086.560825695584
Exchange-Corr. energy = -89.069526460028
Nuclear repulsion energy = 749.785921946777
Numeric. integr. density = 92.000005323871
Total iterative time = 156.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000026 -0.000030 -0.000038
2 N -1.715602 4.003050 -2.590368 0.000017 0.000004 0.000041
3 O -1.305313 6.244186 -2.317947 0.000015 0.000020 0.000015
4 C -0.977398 2.350315 -0.522215 -0.000035 0.000023 -0.000119
5 C 0.675339 3.283732 1.482423 0.000063 0.000066 0.000004
6 C 2.466686 1.718284 2.355631 0.000022 0.000001 0.000101
7 H 3.942658 2.360095 3.615641 -0.000015 0.000018 -0.000016
8 C 2.729210 -0.961680 1.502619 -0.000058 0.000037 -0.000123
9 O 4.483405 -2.270240 2.055193 -0.000004 -0.000016 0.000020
10 C 0.342904 -1.963195 0.168775 0.000579 0.000304 0.000245
11 C -1.066717 -0.134589 -0.700721 0.000012 -0.000045 0.000042
12 N -0.648022 -4.451179 0.877825 0.001478 0.001851 0.000851
13 O 0.312081 -5.494402 2.667828 -0.000218 -0.000444 -0.000164
14 O -2.362590 -5.249136 -0.419577 -0.001813 -0.001773 -0.000890
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 14 xyz: 3(+) wall time: 24283.4 date: Mon Apr 12 19:12:48 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37892E-06
Largest S eigenvalue : 5.54057E-06
Time after variat. SCF: 24288.1
Time prior to 1st pass: 24288.2
Total DFT energy = -714.572669367318
One electron energy = -2462.266192773254
Coulomb energy = 1086.768318833277
Exchange-Corr. energy = -89.074142694574
Nuclear repulsion energy = 749.999347267234
Numeric. integr. density = 92.000005019878
Total iterative time = 95.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 0.000006 -0.000018 0.000024
2 N -1.715602 4.003050 -2.590368 -0.000027 -0.000022 -0.000034
3 O -1.305313 6.244186 -2.317947 0.000023 0.000036 0.000027
4 C -0.977398 2.350315 -0.522215 -0.000030 -0.000091 -0.000145
5 C 0.675339 3.283732 1.482423 0.000057 0.000052 0.000007
6 C 2.466686 1.718284 2.355631 0.000021 0.000013 0.000076
7 H 3.942658 2.360095 3.615641 -0.000000 0.000017 -0.000001
8 C 2.729210 -0.961680 1.502619 -0.000087 0.000030 -0.000079
9 O 4.483405 -2.270240 2.055193 0.000027 -0.000050 0.000034
10 C 0.342904 -1.963195 0.168775 -0.000111 -0.000140 0.000201
11 C -1.066717 -0.134589 -0.700721 0.000002 0.000056 0.000047
12 N -0.648022 -4.451179 0.877825 -0.002051 -0.000638 -0.002560
13 O 0.312081 -5.494402 2.667828 -0.000758 -0.000187 -0.000488
14 O -2.362590 -5.239136 -0.409577 0.002945 0.000958 0.002857
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 14 xyz: 3(-) wall time: 24478.0 date: Mon Apr 12 19:16:02 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37787E-06
Largest S eigenvalue : 5.53926E-06
Time after variat. SCF: 24482.7
Time prior to 1st pass: 24482.7
Total DFT energy = -714.572669833802
One electron energy = -2461.901795156772
Coulomb energy = 1086.590173740435
Exchange-Corr. energy = -89.068660871325
Nuclear repulsion energy = 749.807612453860
Numeric. integr. density = 92.000005333929
Total iterative time = 94.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000034 -0.000041 -0.000055
2 N -1.715602 4.003050 -2.590368 0.000037 0.000045 0.000053
3 O -1.305313 6.244186 -2.317947 0.000011 -0.000008 0.000015
4 C -0.977398 2.350315 -0.522215 -0.000011 0.000054 -0.000110
5 C 0.675339 3.283732 1.482423 0.000053 0.000069 0.000008
6 C 2.466686 1.718284 2.355631 -0.000002 -0.000002 0.000073
7 H 3.942658 2.360095 3.615641 -0.000020 0.000008 -0.000026
8 C 2.729210 -0.961680 1.502619 0.000057 -0.000095 -0.000035
9 O 4.483405 -2.270240 2.055193 -0.000062 0.000062 -0.000023
10 C 0.342904 -1.963195 0.168775 0.000237 0.000148 -0.000079
11 C -1.066717 -0.134589 -0.700721 -0.000077 -0.000058 0.000007
12 N -0.648022 -4.451179 0.877825 0.001981 0.000536 0.002550
13 O 0.312081 -5.494402 2.667828 0.000772 0.000200 0.000405
14 O -2.362590 -5.239136 -0.429577 -0.002918 -0.000899 -0.002819
15 H 0.606783 5.271386 1.964091 0.000000 0.000000 0.000000
atom: 15 xyz: 1(+) wall time: 24672.3 date: Mon Apr 12 19:19:17 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37855E-06
Largest S eigenvalue : 5.54282E-06
Time after variat. SCF: 24677.1
Time prior to 1st pass: 24677.2
Total DFT energy = -714.572683075227
One electron energy = -2462.081305340812
Coulomb energy = 1086.678288605118
Exchange-Corr. energy = -89.071418061880
Nuclear repulsion energy = 749.901751722348
Numeric. integr. density = 92.000005329987
Total iterative time = 95.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000006 -0.000011 0.000003
2 N -1.715602 4.003050 -2.590368 -0.000008 -0.000056 -0.000005
3 O -1.305313 6.244186 -2.317947 0.000019 0.000058 0.000031
4 C -0.977398 2.350315 -0.522215 -0.000022 -0.000212 -0.000206
5 C 0.675339 3.283732 1.482423 -0.000406 0.000144 -0.000019
6 C 2.466686 1.718284 2.355631 0.000041 0.000261 0.000112
7 H 3.942658 2.360095 3.615641 -0.000023 0.000001 0.000017
8 C 2.729210 -0.961680 1.502619 -0.000019 -0.000055 -0.000148
9 O 4.483405 -2.270240 2.055193 -0.000034 0.000031 0.000024
10 C 0.342904 -1.963195 0.168775 0.000078 -0.000028 0.000067
11 C -1.066717 -0.134589 -0.700721 -0.000028 0.000006 0.000005
12 N -0.648022 -4.451179 0.877825 -0.000003 -0.000026 0.000005
13 O 0.312081 -5.494402 2.667828 0.000015 0.000002 -0.000036
14 O -2.362590 -5.239136 -0.419577 -0.000023 0.000016 0.000005
15 H 0.616783 5.271386 1.964091 0.000418 -0.000132 0.000146
atom: 15 xyz: 1(-) wall time: 24865.7 date: Mon Apr 12 19:22:30 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37826E-06
Largest S eigenvalue : 5.53705E-06
Time after variat. SCF: 24870.6
Time prior to 1st pass: 24870.6
Total DFT energy = -714.572682689506
One electron energy = -2462.086805118900
Coulomb energy = 1086.680270796145
Exchange-Corr. energy = -89.071361031588
Nuclear repulsion energy = 749.905212664837
Numeric. integr. density = 92.000005025611
Total iterative time = 94.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000020 -0.000046 -0.000030
2 N -1.715602 4.003050 -2.590368 0.000015 0.000072 0.000018
3 O -1.305313 6.244186 -2.317947 0.000015 -0.000026 0.000011
4 C -0.977398 2.350315 -0.522215 -0.000019 0.000174 -0.000048
5 C 0.675339 3.283732 1.482423 0.000517 -0.000038 0.000030
6 C 2.466686 1.718284 2.355631 -0.000020 -0.000250 0.000037
7 H 3.942658 2.360095 3.615641 0.000003 0.000024 -0.000043
8 C 2.729210 -0.961680 1.502619 -0.000014 -0.000006 0.000033
9 O 4.483405 -2.270240 2.055193 0.000001 -0.000021 -0.000012
10 C 0.342904 -1.963195 0.168775 0.000045 0.000033 0.000055
11 C -1.066717 -0.134589 -0.700721 -0.000046 -0.000009 0.000050
12 N -0.648022 -4.451179 0.877825 -0.000028 -0.000052 -0.000008
13 O 0.312081 -5.494402 2.667828 0.000015 0.000006 -0.000034
14 O -2.362590 -5.239136 -0.419577 -0.000005 0.000027 0.000012
15 H 0.596783 5.271386 1.964091 -0.000460 0.000111 -0.000072
atom: 15 xyz: 2(+) wall time: 25059.0 date: Mon Apr 12 19:25:43 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37765E-06
Largest S eigenvalue : 5.53980E-06
Time after variat. SCF: 25063.7
Time prior to 1st pass: 25063.8
Total DFT energy = -714.572666717390
One electron energy = -2462.033978759975
Coulomb energy = 1086.653916778425
Exchange-Corr. energy = -89.069319344627
Nuclear repulsion energy = 749.876714608787
Numeric. integr. density = 92.000005360886
Total iterative time = 95.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000027 -0.000036 -0.000044
2 N -1.715602 4.003050 -2.590368 -0.000015 -0.000023 -0.000013
3 O -1.305313 6.244186 -2.317947 0.000041 0.000065 0.000048
4 C -0.977398 2.350315 -0.522215 -0.000034 -0.000021 -0.000120
5 C 0.675339 3.283732 1.482423 0.000225 -0.003158 -0.000655
6 C 2.466686 1.718284 2.355631 0.000009 -0.000103 0.000014
7 H 3.942658 2.360095 3.615641 -0.000036 0.000010 -0.000020
8 C 2.729210 -0.961680 1.502619 0.000058 -0.000069 -0.000040
9 O 4.483405 -2.270240 2.055193 -0.000080 0.000051 -0.000018
10 C 0.342904 -1.963195 0.168775 0.000067 -0.000013 0.000077
11 C -1.066717 -0.134589 -0.700721 -0.000049 -0.000089 -0.000004
12 N -0.648022 -4.451179 0.877825 0.000018 -0.000038 0.000041
13 O 0.312081 -5.494402 2.667828 0.000001 0.000028 -0.000066
14 O -2.362590 -5.239136 -0.419577 -0.000027 0.000010 -0.000001
15 H 0.606783 5.281386 1.964091 -0.000152 0.003386 0.000799
atom: 15 xyz: 2(-) wall time: 25253.0 date: Mon Apr 12 19:28:57 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37913E-06
Largest S eigenvalue : 5.54007E-06
Time after variat. SCF: 25257.8
Time prior to 1st pass: 25257.9
Total DFT energy = -714.572666219892
One electron energy = -2462.134534939963
Coulomb energy = 1086.704858384655
Exchange-Corr. energy = -89.073477931962
Nuclear repulsion energy = 749.930488267379
Numeric. integr. density = 92.000004996220
Total iterative time = 91.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000001 -0.000023 0.000012
2 N -1.715602 4.003050 -2.590368 0.000025 0.000046 0.000031
3 O -1.305313 6.244186 -2.317947 -0.000007 -0.000036 -0.000005
4 C -0.977398 2.350315 -0.522215 -0.000009 -0.000017 -0.000137
5 C 0.675339 3.283732 1.482423 -0.000119 0.003379 0.000700
6 C 2.466686 1.718284 2.355631 0.000014 0.000111 0.000136
7 H 3.942658 2.360095 3.615641 0.000015 0.000015 -0.000007
8 C 2.729210 -0.961680 1.502619 -0.000088 0.000003 -0.000074
9 O 4.483405 -2.270240 2.055193 0.000044 -0.000037 0.000028
10 C 0.342904 -1.963195 0.168775 0.000056 0.000018 0.000045
11 C -1.066717 -0.134589 -0.700721 -0.000025 0.000083 0.000058
12 N -0.648022 -4.451179 0.877825 -0.000043 -0.000042 -0.000036
13 O 0.312081 -5.494402 2.667828 0.000027 -0.000018 -0.000009
14 O -2.362590 -5.239136 -0.419577 -0.000004 0.000032 0.000016
15 H 0.606783 5.261386 1.964091 0.000116 -0.003513 -0.000759
atom: 15 xyz: 3(+) wall time: 25446.0 date: Mon Apr 12 19:32:10 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37796E-06
Largest S eigenvalue : 5.53850E-06
Time after variat. SCF: 25450.7
Time prior to 1st pass: 25450.8
Total DFT energy = -714.572681898325
One electron energy = -2462.060568020187
Coulomb energy = 1086.667977940385
Exchange-Corr. energy = -89.070982844525
Nuclear repulsion energy = 749.890891026002
Numeric. integr. density = 92.000005338340
Total iterative time = 92.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000003 -0.000011 0.000009
2 N -1.715602 4.003050 -2.590368 -0.000009 -0.000054 -0.000007
3 O -1.305313 6.244186 -2.317947 0.000023 0.000063 0.000021
4 C -0.977398 2.350315 -0.522215 -0.000051 -0.000203 -0.000147
5 C 0.675339 3.283732 1.482423 0.000008 -0.000655 -0.000613
6 C 2.466686 1.718284 2.355631 0.000005 0.000082 0.000169
7 H 3.942658 2.360095 3.615641 0.000014 0.000019 -0.000045
8 C 2.729210 -0.961680 1.502619 -0.000061 -0.000015 0.000013
9 O 4.483405 -2.270240 2.055193 -0.000021 0.000012 -0.000011
10 C 0.342904 -1.963195 0.168775 0.000050 0.000018 0.000059
11 C -1.066717 -0.134589 -0.700721 -0.000031 -0.000005 0.000012
12 N -0.648022 -4.451179 0.877825 -0.000008 -0.000047 0.000006
13 O 0.312081 -5.494402 2.667828 0.000011 0.000007 -0.000043
14 O -2.362590 -5.239136 -0.419577 -0.000013 0.000026 0.000010
15 H 0.606783 5.271386 1.974091 0.000086 0.000762 0.000565
atom: 15 xyz: 3(-) wall time: 25634.1 date: Mon Apr 12 19:35:18 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37884E-06
Largest S eigenvalue : 5.54140E-06
Time after variat. SCF: 25638.8
Time prior to 1st pass: 25638.9
Total DFT energy = -714.572682744745
One electron energy = -2462.107601038525
Coulomb energy = 1086.690607256607
Exchange-Corr. energy = -89.071796878519
Nuclear repulsion energy = 749.916107915692
Numeric. integr. density = 92.000005017647
Total iterative time = 94.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.694107 3.003021 -4.403435 -0.000027 -0.000050 -0.000044
2 N -1.715602 4.003050 -2.590368 0.000022 0.000085 0.000029
3 O -1.305313 6.244186 -2.317947 0.000010 -0.000040 0.000020
4 C -0.977398 2.350315 -0.522215 0.000012 0.000168 -0.000107
5 C 0.675339 3.283732 1.482423 0.000103 0.000771 0.000621
6 C 2.466686 1.718284 2.355631 0.000012 -0.000069 -0.000020
7 H 3.942658 2.360095 3.615641 -0.000034 0.000006 0.000018
8 C 2.729210 -0.961680 1.502619 0.000032 -0.000050 -0.000127
9 O 4.483405 -2.270240 2.055193 -0.000014 -0.000001 0.000022
10 C 0.342904 -1.963195 0.168775 0.000075 -0.000016 0.000064
11 C -1.066717 -0.134589 -0.700721 -0.000046 0.000002 0.000040
12 N -0.648022 -4.451179 0.877825 -0.000014 -0.000033 0.000001
13 O 0.312081 -5.494402 2.667828 0.000017 0.000005 -0.000033
14 O -2.362590 -5.239136 -0.419577 -0.000021 0.000015 0.000004
15 H 0.606783 5.271386 1.954091 -0.000128 -0.000792 -0.000488
finite difference hessian delta = 1.00000000000000002E-002
1 2 3 4 5 6 7 8
1 0.1552 0.1184 0.2342 -0.1713 -0.0792 -0.1706 0.0114 -0.0357
2 0.1184 0.2364 0.1969 -0.0726 -0.1938 -0.1190 -0.0525 -0.0584
3 0.2342 0.1969 0.4800 -0.1720 -0.1368 -0.4118 -0.0229 -0.0570
4 -0.1713 -0.0726 -0.1720 0.3590 0.1306 0.2186 -0.1025 -0.0725
5 -0.0792 -0.1938 -0.1368 0.1306 0.8594 0.1155 -0.0628 -0.5456
6 -0.1706 -0.1190 -0.4118 0.2186 0.1155 0.6572 -0.0264 -0.0259
7 0.0114 -0.0525 -0.0229 -0.1025 -0.0628 -0.0264 0.0686 0.1112
8 -0.0357 -0.0584 -0.0570 -0.0725 -0.5456 -0.0259 0.1112 0.6780
9 -0.0263 -0.0878 -0.0049 -0.0178 -0.0024 -0.1212 0.0482 0.0549
10 0.0002 0.0040 -0.0409 -0.0844 0.0034 -0.0153 0.0216 -0.0010
11 -0.0012 0.0236 0.0025 0.0176 -0.0822 -0.0042 -0.0032 -0.0795
12 -0.0416 0.0083 -0.0630 -0.0044 0.0163 -0.1212 -0.0000 0.0228
13 0.0010 -0.0038 -0.0054 -0.0145 0.0101 -0.0105 0.0010 0.0035
14 -0.0004 -0.0058 0.0030 0.0110 0.0223 0.0217 0.0006 -0.0026
15 -0.0008 -0.0004 -0.0025 -0.0217 0.0043 -0.0154 -0.0029 -0.0060
16 0.0004 0.0035 0.0019 -0.0013 -0.0171 -0.0083 0.0022 0.0127
17 0.0012 0.0009 -0.0007 -0.0067 -0.0014 -0.0019 0.0005 0.0008
18 0.0033 0.0045 0.0060 -0.0048 -0.0178 -0.0098 0.0016 0.0089
19 0.0008 0.0012 0.0017 -0.0008 -0.0041 -0.0011 -0.0001 0.0000
20 0.0004 0.0002 0.0013 0.0004 -0.0001 0.0005 -0.0002 -0.0006
21 0.0017 0.0012 0.0027 -0.0005 -0.0019 -0.0003 -0.0000 0.0001
22 0.0007 -0.0032 0.0009 0.0020 0.0113 -0.0062 -0.0016 -0.0063
23 0.0001 0.0006 0.0007 -0.0004 0.0008 -0.0064 -0.0001 -0.0009
24 0.0004 -0.0005 -0.0002 -0.0053 0.0050 -0.0030 0.0004 -0.0044
25 -0.0008 0.0010 -0.0012 0.0014 -0.0070 0.0050 0.0003 0.0037
26 0.0003 -0.0003 0.0004 -0.0005 0.0022 0.0007 0.0000 -0.0010
27 0.0001 0.0009 0.0011 0.0031 -0.0047 0.0014 -0.0003 0.0019
28 -0.0036 0.0000 -0.0046 0.0134 -0.0095 0.0085 -0.0018 0.0037
29 0.0006 0.0007 0.0022 -0.0015 0.0029 -0.0066 -0.0007 -0.0062
30 -0.0002 -0.0001 -0.0014 -0.0045 -0.0012 0.0062 0.0014 0.0008
31 0.0040 0.0013 0.0041 -0.0104 0.0132 -0.0056 0.0027 0.0004
32 -0.0023 -0.0005 -0.0086 -0.0066 -0.0536 0.0267 0.0064 0.0114
33 0.0016 0.0001 -0.0027 0.0012 0.0225 0.0114 -0.0021 0.0074
34 -0.0010 0.0001 -0.0023 -0.0004 0.0015 0.0033 0.0002 0.0003
35 -0.0019 0.0010 -0.0024 0.0066 -0.0077 0.0056 -0.0010 0.0043
36 -0.0013 -0.0018 -0.0012 0.0062 0.0023 -0.0017 -0.0011 -0.0023
37 0.0010 0.0004 0.0021 0.0003 -0.0020 -0.0011 -0.0001 0.0000
38 -0.0000 -0.0010 -0.0004 -0.0015 0.0046 -0.0012 0.0001 -0.0023
39 0.0005 0.0007 0.0006 -0.0004 -0.0028 0.0013 0.0002 0.0020
40 0.0015 0.0004 0.0027 -0.0010 -0.0010 -0.0034 0.0002 -0.0001
41 0.0011 -0.0001 0.0020 -0.0011 0.0010 -0.0030 0.0002 -0.0008
42 0.0020 0.0011 0.0039 -0.0032 -0.0034 -0.0044 0.0006 0.0022
43 0.0007 0.0017 0.0016 -0.0011 -0.0064 -0.0012 0.0002 0.0042
44 -0.0013 -0.0006 -0.0028 -0.0020 -0.0034 -0.0022 0.0024 0.0050
45 0.0012 0.0020 0.0027 -0.0015 -0.0070 -0.0018 0.0006 0.0051
9 10 11 12 13 14 15 16
1 -0.0263 0.0002 -0.0012 -0.0416 0.0010 -0.0004 -0.0008 0.0004
2 -0.0878 0.0040 0.0236 0.0083 -0.0038 -0.0058 -0.0004 0.0035
3 -0.0049 -0.0409 0.0025 -0.0630 -0.0054 0.0030 -0.0025 0.0019
4 -0.0178 -0.0844 0.0176 -0.0044 -0.0145 0.0110 -0.0217 -0.0013
5 -0.0024 0.0034 -0.0822 0.0163 0.0101 0.0223 0.0043 -0.0171
6 -0.1212 -0.0153 -0.0042 -0.1212 -0.0105 0.0217 -0.0154 -0.0083
7 0.0482 0.0216 -0.0032 -0.0000 0.0010 0.0006 -0.0029 0.0022
8 0.0549 -0.0010 -0.0795 0.0228 0.0035 -0.0026 -0.0060 0.0127
9 0.1199 -0.0016 0.0335 0.0137 -0.0005 0.0005 -0.0046 0.0018
10 -0.0016 0.2112 0.0197 0.1549 -0.0983 -0.0568 -0.0555 -0.0331
11 0.0335 0.0197 0.7736 0.0337 -0.0151 -0.1217 -0.0088 -0.0041
12 0.0137 0.1549 0.0337 0.3898 -0.0709 -0.0578 -0.1407 -0.0269
13 -0.0005 -0.0983 -0.0151 -0.0709 0.4496 -0.1625 0.2154 -0.2713
14 0.0005 -0.0568 -0.1217 -0.0578 -0.1625 0.7303 0.0426 0.1799
15 -0.0046 -0.0555 -0.0088 -0.1407 0.2154 0.0426 0.3341 -0.1109
16 0.0018 -0.0331 -0.0041 -0.0269 -0.2713 0.1799 -0.1109 0.6068
17 0.0006 0.0049 0.0290 0.0098 0.1576 -0.2624 0.0558 -0.1327
18 0.0016 -0.0323 -0.0058 -0.0219 -0.1143 0.0751 -0.1146 0.3134
19 -0.0002 0.0021 -0.0001 -0.0051 -0.0103 -0.0091 -0.0120 -0.2042
20 -0.0002 0.0035 -0.0040 0.0001 0.0159 0.0080 0.0128 -0.0650
21 -0.0002 -0.0030 -0.0058 0.0040 -0.0072 -0.0045 -0.0025 -0.1390
22 0.0002 0.0119 -0.0011 0.0064 -0.0139 0.0257 0.0043 -0.0660
23 0.0005 0.0116 -0.0222 -0.0053 0.0335 -0.0227 0.0174 -0.0220
24 0.0000 0.0130 -0.0126 -0.0030 0.0058 0.0184 0.0131 -0.0125
25 -0.0008 -0.0081 0.0046 -0.0054 0.0132 -0.0034 0.0023 -0.0174
26 0.0002 -0.0018 0.0037 0.0022 -0.0120 -0.0040 -0.0090 0.0546
27 -0.0002 -0.0067 0.0000 -0.0028 0.0019 -0.0077 0.0012 0.0008
28 -0.0004 -0.0125 0.0176 -0.0040 -0.0038 -0.0033 -0.0088 -0.0073
29 0.0013 0.0108 -0.0384 0.0009 0.0116 -0.0104 0.0031 -0.0145
30 -0.0003 -0.0030 0.0087 0.0030 -0.0036 -0.0041 -0.0102 -0.0138
31 -0.0018 -0.0146 -0.0133 0.0115 -0.0045 0.0032 -0.0058 -0.0071
32 0.0029 0.0015 -0.5009 -0.0347 -0.0392 -0.0145 -0.0378 0.0067
33 -0.0057 -0.0037 -0.0369 -0.0656 -0.0039 -0.0226 0.0014 -0.0083
34 -0.0009 0.0005 0.0007 -0.0036 0.0014 0.0034 0.0014 -0.0026
35 -0.0015 -0.0038 0.0172 0.0088 -0.0066 0.0036 -0.0044 -0.0008
36 0.0003 0.0050 0.0064 0.0118 -0.0057 0.0040 0.0016 -0.0013
37 0.0002 -0.0008 -0.0006 0.0003 -0.0021 -0.0008 -0.0007 -0.0000
38 0.0005 0.0029 -0.0034 -0.0026 0.0026 -0.0011 0.0008 -0.0003
39 -0.0004 -0.0040 0.0027 -0.0021 -0.0010 -0.0013 -0.0015 0.0007
40 0.0006 -0.0002 -0.0035 -0.0003 -0.0010 -0.0014 -0.0000 0.0003
41 0.0006 0.0014 -0.0038 -0.0008 -0.0007 -0.0004 0.0004 -0.0013
42 0.0006 -0.0010 -0.0072 -0.0017 0.0002 -0.0008 -0.0000 0.0012
43 0.0010 -0.0001 -0.0193 -0.0079 -0.0461 0.0091 -0.0025 0.0030
44 0.0026 -0.0013 -0.0002 0.0009 0.0172 -0.3268 -0.0678 -0.0002
45 0.0000 -0.0032 -0.0185 -0.0020 -0.0047 -0.0713 -0.0617 -0.0004
17 18 19 20 21 22 23 24
1 0.0012 0.0033 0.0008 0.0004 0.0017 0.0007 0.0001 0.0004
2 0.0009 0.0045 0.0012 0.0002 0.0012 -0.0032 0.0006 -0.0005
3 -0.0007 0.0060 0.0017 0.0013 0.0027 0.0009 0.0007 -0.0002
4 -0.0067 -0.0048 -0.0008 0.0004 -0.0005 0.0020 -0.0004 -0.0053
5 -0.0014 -0.0178 -0.0041 -0.0001 -0.0019 0.0113 0.0008 0.0050
6 -0.0019 -0.0098 -0.0011 0.0005 -0.0003 -0.0062 -0.0064 -0.0030
7 0.0005 0.0016 -0.0001 -0.0002 -0.0000 -0.0016 -0.0001 0.0004
8 0.0008 0.0089 0.0000 -0.0006 0.0001 -0.0063 -0.0009 -0.0044
9 0.0006 0.0016 -0.0002 -0.0002 -0.0002 0.0002 0.0005 0.0000
10 0.0049 -0.0323 0.0021 0.0035 -0.0030 0.0119 0.0116 0.0130
11 0.0290 -0.0058 -0.0001 -0.0040 -0.0058 -0.0011 -0.0222 -0.0126
12 0.0098 -0.0219 -0.0051 0.0001 0.0040 0.0064 -0.0053 -0.0030
13 0.1576 -0.1143 -0.0103 0.0159 -0.0072 -0.0139 0.0335 0.0058
14 -0.2624 0.0751 -0.0091 0.0080 -0.0045 0.0257 -0.0227 0.0184
15 0.0558 -0.1146 -0.0120 0.0128 -0.0025 0.0043 0.0174 0.0131
16 -0.1327 0.3134 -0.2042 -0.0650 -0.1390 -0.0660 -0.0220 -0.0125
17 0.5374 0.0460 -0.0617 -0.0792 -0.0600 -0.0216 -0.1336 -0.0377
18 0.0460 0.3641 -0.1398 -0.0652 -0.1539 -0.0192 -0.0404 -0.1095
19 -0.0617 -0.1398 0.2080 0.0663 0.1523 0.0016 0.0024 0.0002
20 -0.0792 -0.0652 0.0663 0.0817 0.0681 -0.0199 -0.0077 -0.0181
21 -0.0600 -0.1539 0.1523 0.0681 0.1557 -0.0044 -0.0005 0.0000
22 -0.0216 -0.0192 0.0016 -0.0199 -0.0044 0.6524 -0.2825 0.1689
23 -0.1336 -0.0404 0.0024 -0.0077 -0.0005 -0.2825 0.5827 -0.0400
24 -0.0377 -0.1095 0.0002 -0.0181 0.0000 0.1689 -0.0400 0.2638
25 0.0439 0.0013 0.0006 0.0002 0.0009 -0.4833 0.3242 -0.1366
26 -0.0551 0.0055 0.0003 0.0037 0.0002 0.3074 -0.3131 0.0821
27 0.0020 0.0248 0.0019 0.0026 -0.0002 -0.1394 0.0905 -0.1113
28 -0.0139 -0.0024 0.0017 -0.0013 -0.0026 -0.0454 -0.0299 -0.0060
29 -0.0037 -0.0204 -0.0012 -0.0049 0.0016 -0.0115 -0.0841 -0.0050
30 -0.0191 0.0059 0.0003 -0.0016 -0.0009 0.0176 -0.0032 -0.0586
31 0.0034 -0.0073 0.0023 0.0018 -0.0017 -0.0476 -0.0068 -0.0264
32 -0.0212 0.0059 0.0025 -0.0002 -0.0022 0.0160 0.0102 0.0194
33 0.0025 -0.0010 0.0009 -0.0005 -0.0000 -0.0200 -0.0049 -0.0061
34 0.0029 -0.0030 -0.0000 -0.0008 -0.0002 0.0015 -0.0323 0.0119
35 -0.0029 0.0039 0.0006 0.0008 0.0001 -0.0282 0.0029 -0.0191
36 -0.0022 -0.0036 -0.0003 -0.0006 -0.0005 0.0039 -0.0178 0.0110
37 0.0001 0.0003 0.0008 0.0004 0.0007 -0.0100 0.0067 -0.0046
38 0.0012 -0.0001 -0.0003 -0.0003 -0.0003 0.0061 -0.0051 0.0054
39 -0.0012 0.0010 0.0002 0.0002 0.0003 -0.0098 0.0061 -0.0063
40 -0.0006 -0.0014 0.0001 -0.0002 0.0006 -0.0033 0.0009 -0.0006
41 0.0004 -0.0027 0.0005 -0.0005 0.0002 0.0046 -0.0071 0.0068
42 0.0008 0.0002 0.0010 0.0005 0.0012 -0.0072 0.0062 -0.0022
43 0.0255 0.0038 -0.0013 -0.0012 0.0030 -0.0002 -0.0024 -0.0091
44 -0.0107 -0.0061 -0.0025 -0.0003 -0.0006 0.0073 -0.0036 0.0017
45 0.0075 0.0095 0.0024 0.0007 -0.0032 -0.0047 0.0017 0.0070
25 26 27 28 29 30 31 32
1 -0.0008 0.0003 0.0001 -0.0036 0.0006 -0.0002 0.0040 -0.0023
2 0.0010 -0.0003 0.0009 0.0000 0.0007 -0.0001 0.0013 -0.0005
3 -0.0012 0.0004 0.0011 -0.0046 0.0022 -0.0014 0.0041 -0.0086
4 0.0014 -0.0005 0.0031 0.0134 -0.0015 -0.0045 -0.0104 -0.0066
5 -0.0070 0.0022 -0.0047 -0.0095 0.0029 -0.0012 0.0132 -0.0536
6 0.0050 0.0007 0.0014 0.0085 -0.0066 0.0062 -0.0056 0.0267
7 0.0003 0.0000 -0.0003 -0.0018 -0.0007 0.0014 0.0027 0.0064
8 0.0037 -0.0010 0.0019 0.0037 -0.0062 0.0008 0.0004 0.0114
9 -0.0008 0.0002 -0.0002 -0.0004 0.0013 -0.0003 -0.0018 0.0029
10 -0.0081 -0.0018 -0.0067 -0.0125 0.0108 -0.0030 -0.0146 0.0015
11 0.0046 0.0037 0.0000 0.0176 -0.0384 0.0087 -0.0133 -0.5009
12 -0.0054 0.0022 -0.0028 -0.0040 0.0009 0.0030 0.0115 -0.0347
13 0.0132 -0.0120 0.0019 -0.0038 0.0116 -0.0036 -0.0045 -0.0392
14 -0.0034 -0.0040 -0.0077 -0.0033 -0.0104 -0.0041 0.0032 -0.0145
15 0.0023 -0.0090 0.0012 -0.0088 0.0031 -0.0102 -0.0058 -0.0378
16 -0.0174 0.0546 0.0008 -0.0073 -0.0145 -0.0138 -0.0071 0.0067
17 0.0439 -0.0551 0.0020 -0.0139 -0.0037 -0.0191 0.0034 -0.0212
18 0.0013 0.0055 0.0248 -0.0024 -0.0204 0.0059 -0.0073 0.0059
19 0.0006 0.0003 0.0019 0.0017 -0.0012 0.0003 0.0023 0.0025
20 0.0002 0.0037 0.0026 -0.0013 -0.0049 -0.0016 0.0018 -0.0002
21 0.0009 0.0002 -0.0002 -0.0026 0.0016 -0.0009 -0.0017 -0.0022
22 -0.4833 0.3074 -0.1394 -0.0454 -0.0115 0.0176 -0.0476 0.0160
23 0.3242 -0.3131 0.0905 -0.0299 -0.0841 -0.0032 -0.0068 0.0102
24 -0.1366 0.0821 -0.1113 -0.0060 -0.0050 -0.0586 -0.0264 0.0194
25 0.5544 -0.3728 0.1710 -0.0673 0.0087 -0.0441 0.0069 -0.0067
26 -0.3728 0.3490 -0.0963 0.0198 0.0220 0.0116 0.0034 -0.0002
27 0.1710 -0.0963 0.0902 -0.0389 0.0059 -0.0045 0.0014 -0.0038
28 -0.0673 0.0198 -0.0389 0.4328 -0.1492 0.1583 -0.2055 0.2155
29 0.0087 0.0220 0.0059 -0.1492 0.6009 -0.1534 0.2047 -0.3204
30 -0.0441 0.0116 -0.0045 0.1583 -0.1534 0.2243 -0.0891 0.1296
31 0.0069 0.0034 0.0014 -0.2055 0.2047 -0.0891 0.2634 -0.2101
32 -0.0067 -0.0002 -0.0038 0.2155 -0.3204 0.1296 -0.2101 0.9409
33 0.0057 0.0006 0.0022 -0.0889 0.1370 -0.0893 0.1236 -0.1199
34 -0.0003 0.0102 -0.0032 -0.1035 -0.0138 0.0023 0.0137 0.0157
35 0.0132 -0.0126 0.0090 -0.0115 -0.0928 0.0005 0.0136 -0.0513
36 -0.0017 0.0100 -0.0064 0.0213 -0.0015 -0.0642 -0.0150 0.0161
37 0.0037 -0.0108 0.0047 0.0204 0.0071 -0.0081 0.0029 -0.0028
38 -0.0062 0.0018 -0.0017 0.0121 -0.0352 0.0492 -0.0083 -0.0029
39 0.0042 -0.0068 0.0043 -0.0133 0.0487 -0.0236 0.0107 -0.0004
40 0.0019 -0.0035 0.0016 -0.0190 -0.0460 -0.0155 -0.0056 0.0052
41 -0.0015 0.0024 -0.0015 -0.0520 -0.0305 -0.0183 -0.0051 0.0042
42 0.0045 -0.0056 0.0028 -0.0174 -0.0144 0.0140 0.0040 0.0057
43 -0.0017 0.0026 0.0018 0.0016 -0.0031 0.0006 0.0009 0.0008
44 -0.0062 0.0044 -0.0023 0.0006 -0.0015 0.0016 -0.0012 -0.0086
45 -0.0003 0.0007 -0.0016 -0.0012 0.0017 -0.0003 0.0007 -0.0003
33 34 35 36 37 38 39 40
1 0.0016 -0.0010 -0.0019 -0.0013 0.0010 -0.0000 0.0005 0.0015
2 0.0001 0.0001 0.0010 -0.0018 0.0004 -0.0010 0.0007 0.0004
3 -0.0027 -0.0023 -0.0024 -0.0012 0.0021 -0.0004 0.0006 0.0027
4 0.0012 -0.0004 0.0066 0.0062 0.0003 -0.0015 -0.0004 -0.0010
5 0.0225 0.0015 -0.0077 0.0023 -0.0020 0.0046 -0.0028 -0.0010
6 0.0114 0.0033 0.0056 -0.0017 -0.0011 -0.0012 0.0013 -0.0034
7 -0.0021 0.0002 -0.0010 -0.0011 -0.0001 0.0001 0.0002 0.0002
8 0.0074 0.0003 0.0043 -0.0023 0.0000 -0.0023 0.0020 -0.0001
9 -0.0057 -0.0009 -0.0015 0.0003 0.0002 0.0005 -0.0004 0.0006
10 -0.0037 0.0005 -0.0038 0.0050 -0.0008 0.0029 -0.0040 -0.0002
11 -0.0369 0.0007 0.0172 0.0064 -0.0006 -0.0034 0.0027 -0.0035
12 -0.0656 -0.0036 0.0088 0.0118 0.0003 -0.0026 -0.0021 -0.0003
13 -0.0039 0.0014 -0.0066 -0.0057 -0.0021 0.0026 -0.0010 -0.0010
14 -0.0226 0.0034 0.0036 0.0040 -0.0008 -0.0011 -0.0013 -0.0014
15 0.0014 0.0014 -0.0044 0.0016 -0.0007 0.0008 -0.0015 -0.0000
16 -0.0083 -0.0026 -0.0008 -0.0013 -0.0000 -0.0003 0.0007 0.0003
17 0.0025 0.0029 -0.0029 -0.0022 0.0001 0.0012 -0.0012 -0.0006
18 -0.0010 -0.0030 0.0039 -0.0036 0.0003 -0.0001 0.0010 -0.0014
19 0.0009 -0.0000 0.0006 -0.0003 0.0008 -0.0003 0.0002 0.0001
20 -0.0005 -0.0008 0.0008 -0.0006 0.0004 -0.0003 0.0002 -0.0002
21 -0.0000 -0.0002 0.0001 -0.0005 0.0007 -0.0003 0.0003 0.0006
22 -0.0200 0.0015 -0.0282 0.0039 -0.0100 0.0061 -0.0098 -0.0033
23 -0.0049 -0.0323 0.0029 -0.0178 0.0067 -0.0051 0.0061 0.0009
24 -0.0061 0.0119 -0.0191 0.0110 -0.0046 0.0054 -0.0063 -0.0006
25 0.0057 -0.0003 0.0132 -0.0017 0.0037 -0.0062 0.0042 0.0019
26 0.0006 0.0102 -0.0126 0.0100 -0.0108 0.0018 -0.0068 -0.0035
27 0.0022 -0.0032 0.0090 -0.0064 0.0047 -0.0017 0.0043 0.0016
28 -0.0889 -0.1035 -0.0115 0.0213 0.0204 0.0121 -0.0133 -0.0190
29 0.1370 -0.0138 -0.0928 -0.0015 0.0071 -0.0352 0.0487 -0.0460
30 -0.0893 0.0023 0.0005 -0.0642 -0.0081 0.0492 -0.0236 -0.0155
31 0.1236 0.0137 0.0136 -0.0150 0.0029 -0.0083 0.0107 -0.0056
32 -0.1199 0.0157 -0.0513 0.0161 -0.0028 -0.0029 -0.0004 0.0052
33 0.1672 -0.0046 0.0163 -0.0133 0.0036 0.0020 0.0049 -0.0016
34 -0.0046 0.6194 0.0832 0.3375 -0.1868 0.0769 -0.1531 -0.3520
35 0.0163 0.0832 0.5624 -0.1284 0.0650 -0.2351 0.1825 -0.1328
36 -0.0133 0.3375 -0.1284 0.6743 -0.1578 0.1986 -0.3786 -0.1965
37 0.0036 -0.1868 0.0650 -0.1578 0.1971 -0.0879 0.2379 -0.0319
38 0.0020 0.0769 -0.2351 0.1986 -0.0879 0.2326 -0.2426 0.0027
39 0.0049 -0.1531 0.1825 -0.3786 0.2379 -0.2426 0.4581 -0.0715
40 -0.0016 -0.3520 -0.1328 -0.1965 -0.0319 0.0027 -0.0715 0.4103
41 -0.0017 -0.1493 -0.1890 -0.0847 0.0232 0.0453 0.0124 0.1801
42 0.0020 -0.2016 -0.0587 -0.2555 -0.0765 -0.0194 -0.0446 0.2892
43 -0.0022 0.0012 0.0013 0.0006 -0.0000 -0.0002 -0.0001 -0.0009
44 -0.0031 0.0031 0.0002 0.0039 -0.0013 0.0023 -0.0029 -0.0011
45 -0.0014 0.0003 -0.0007 0.0003 -0.0003 0.0001 -0.0005 0.0004
41 42 43 44 45
1 0.0011 0.0020 0.0007 -0.0013 0.0012
2 -0.0001 0.0011 0.0017 -0.0006 0.0020
3 0.0020 0.0039 0.0016 -0.0028 0.0027
4 -0.0011 -0.0032 -0.0011 -0.0020 -0.0015
5 0.0010 -0.0034 -0.0064 -0.0034 -0.0070
6 -0.0030 -0.0044 -0.0012 -0.0022 -0.0018
7 0.0002 0.0006 0.0002 0.0024 0.0006
8 -0.0008 0.0022 0.0042 0.0050 0.0051
9 0.0006 0.0006 0.0010 0.0026 0.0000
10 0.0014 -0.0010 -0.0001 -0.0013 -0.0032
11 -0.0038 -0.0072 -0.0193 -0.0002 -0.0185
12 -0.0008 -0.0017 -0.0079 0.0009 -0.0020
13 -0.0007 0.0002 -0.0461 0.0172 -0.0047
14 -0.0004 -0.0008 0.0091 -0.3268 -0.0713
15 0.0004 -0.0000 -0.0025 -0.0678 -0.0617
16 -0.0013 0.0012 0.0030 -0.0002 -0.0004
17 0.0004 0.0008 0.0255 -0.0107 0.0075
18 -0.0027 0.0002 0.0038 -0.0061 0.0095
19 0.0005 0.0010 -0.0013 -0.0025 0.0024
20 -0.0005 0.0005 -0.0012 -0.0003 0.0007
21 0.0002 0.0012 0.0030 -0.0006 -0.0032
22 0.0046 -0.0072 -0.0002 0.0073 -0.0047
23 -0.0071 0.0062 -0.0024 -0.0036 0.0017
24 0.0068 -0.0022 -0.0091 0.0017 0.0070
25 -0.0015 0.0045 -0.0017 -0.0062 -0.0003
26 0.0024 -0.0056 0.0026 0.0044 0.0007
27 -0.0015 0.0028 0.0018 -0.0023 -0.0016
28 -0.0520 -0.0174 0.0016 0.0006 -0.0012
29 -0.0305 -0.0144 -0.0031 -0.0015 0.0017
30 -0.0183 0.0140 0.0006 0.0016 -0.0003
31 -0.0051 0.0040 0.0009 -0.0012 0.0007
32 0.0042 0.0057 0.0008 -0.0086 -0.0003
33 -0.0017 0.0020 -0.0022 -0.0031 -0.0014
34 -0.1493 -0.2016 0.0012 0.0031 0.0003
35 -0.1890 -0.0587 0.0013 0.0002 -0.0007
36 -0.0847 -0.2555 0.0006 0.0039 0.0003
37 0.0232 -0.0765 -0.0000 -0.0013 -0.0003
38 0.0453 -0.0194 -0.0002 0.0023 0.0001
39 0.0124 -0.0446 -0.0001 -0.0029 -0.0005
40 0.1801 0.2892 -0.0009 -0.0011 0.0004
41 0.1792 0.0914 -0.0006 -0.0011 0.0005
42 0.0914 0.2838 -0.0004 -0.0008 0.0003
43 -0.0006 -0.0004 0.0439 -0.0128 0.0108
44 -0.0011 -0.0008 -0.0128 0.3449 0.0778
45 0.0005 0.0003 0.0108 0.0778 0.0527
finite difference derivative dipole; delta = 1.00000000000000002E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.3992 [ -1.9175]
d_dipole_x/ = 0.2501 [ 1.2014]
d_dipole_x/ = -0.3559 [ -1.7094]
d_dipole_x/ = 0.5007 [ 2.4051]
d_dipole_x/ = -0.1017 [ -0.4886]
d_dipole_x/ = 0.5073 [ 2.4368]
d_dipole_x/ = -0.3068 [ -1.4737]
d_dipole_x/ = 0.0186 [ 0.0894]
d_dipole_x/ = -0.2521 [ -1.2108]
d_dipole_x/ = 0.2818 [ 1.3535]
d_dipole_x/ = 0.1887 [ 0.9064]
d_dipole_x/ = 0.0473 [ 0.2272]
d_dipole_x/ = -0.1351 [ -0.6489]
d_dipole_x/ = 0.1179 [ 0.5661]
d_dipole_x/ = 0.0338 [ 0.1623]
d_dipole_x/ = -0.2031 [ -0.9753]
d_dipole_x/ = 0.3010 [ 1.4456]
d_dipole_x/ = 0.2373 [ 1.1396]
d_dipole_x/ = 0.2605 [ 1.2512]
d_dipole_x/ = 0.0812 [ 0.3899]
d_dipole_x/ = 0.0680 [ 0.3264]
d_dipole_x/ = 1.0267 [ 4.9314]
d_dipole_x/ = -0.4861 [ -2.3349]
d_dipole_x/ = 0.3706 [ 1.7801]
d_dipole_x/ = -0.8115 [ -3.8978]
d_dipole_x/ = 0.3830 [ 1.8395]
d_dipole_x/ = -0.1129 [ -0.5422]
d_dipole_x/ = -0.2363 [ -1.1349]
d_dipole_x/ = -0.0815 [ -0.3914]
d_dipole_x/ = -0.0827 [ -0.3971]
d_dipole_x/ = -0.1403 [ -0.6741]
d_dipole_x/ = -0.3785 [ -1.8182]
d_dipole_x/ = -0.1855 [ -0.8911]
d_dipole_x/ = 0.8538 [ 4.1009]
d_dipole_x/ = 0.5161 [ 2.4790]
d_dipole_x/ = 0.4188 [ 2.0118]
d_dipole_x/ = -0.1953 [ -0.9381]
d_dipole_x/ = 0.0069 [ 0.0329]
d_dipole_x/ = -0.2169 [ -1.0419]
d_dipole_x/ = -0.5866 [ -2.8178]
d_dipole_x/ = -0.2785 [ -1.3379]
d_dipole_x/ = -0.0027 [ -0.0132]
d_dipole_x/ = 0.0595 [ 0.2856]
d_dipole_x/ = -0.2217 [ -1.0649]
d_dipole_x/ = 0.0739 [ 0.3551]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.0041 [ -0.0197]
d_dipole_y/ = -0.5688 [ -2.7318]
d_dipole_y/ = -0.0437 [ -0.2098]
d_dipole_y/ = -0.0259 [ -0.1245]
d_dipole_y/ = 1.9551 [ 9.3910]
d_dipole_y/ = -0.2913 [ -1.3991]
d_dipole_y/ = -0.0026 [ -0.0126]
d_dipole_y/ = -1.2785 [ -6.1407]
d_dipole_y/ = 0.0914 [ 0.4388]
d_dipole_y/ = 0.4899 [ 2.3531]
d_dipole_y/ = -0.5839 [ -2.8046]
d_dipole_y/ = -0.0554 [ -0.2663]
d_dipole_y/ = 0.1326 [ 0.6371]
d_dipole_y/ = 0.0664 [ 0.3191]
d_dipole_y/ = 0.2198 [ 1.0558]
d_dipole_y/ = 0.3034 [ 1.4572]
d_dipole_y/ = -0.1762 [ -0.8464]
d_dipole_y/ = 0.0119 [ 0.0572]
d_dipole_y/ = -0.0272 [ -0.1305]
d_dipole_y/ = 0.0578 [ 0.2779]
d_dipole_y/ = -0.1227 [ -0.5894]
d_dipole_y/ = -0.4623 [ -2.2205]
d_dipole_y/ = 0.5385 [ 2.5868]
d_dipole_y/ = 0.0963 [ 0.4624]
d_dipole_y/ = 0.4235 [ 2.0343]
d_dipole_y/ = -0.4829 [ -2.3195]
d_dipole_y/ = 0.0837 [ 0.4023]
d_dipole_y/ = 0.5412 [ 2.5994]
d_dipole_y/ = -0.6278 [ -3.0153]
d_dipole_y/ = 0.0640 [ 0.3073]
d_dipole_y/ = -0.8579 [ -4.1209]
d_dipole_y/ = 0.6452 [ 3.0992]
d_dipole_y/ = 0.1466 [ 0.7043]
d_dipole_y/ = 0.3897 [ 1.8718]
d_dipole_y/ = 1.8613 [ 8.9404]
d_dipole_y/ = -0.4655 [ -2.2358]
d_dipole_y/ = -0.0332 [ -0.1597]
d_dipole_y/ = -0.7470 [ -3.5881]
d_dipole_y/ = 0.3356 [ 1.6118]
d_dipole_y/ = -0.3620 [ -1.7389]
d_dipole_y/ = -0.7395 [ -3.5520]
d_dipole_y/ = -0.0726 [ -0.3486]
d_dipole_y/ = -0.0135 [ -0.0647]
d_dipole_y/ = 0.2238 [ 1.0748]
d_dipole_y/ = 0.0291 [ 0.1399]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.3455 [ -1.6597]
d_dipole_z/ = 0.1534 [ 0.7369]
d_dipole_z/ = -0.8540 [ -4.1021]
d_dipole_z/ = 0.5096 [ 2.4478]
d_dipole_z/ = -0.2121 [ -1.0188]
d_dipole_z/ = 1.3389 [ 6.4312]
d_dipole_z/ = -0.0838 [ -0.4025]
d_dipole_z/ = 0.0146 [ 0.0699]
d_dipole_z/ = -0.5533 [ -2.6577]
d_dipole_z/ = 0.0767 [ 0.3684]
d_dipole_z/ = 0.2538 [ 1.2189]
d_dipole_z/ = 0.0132 [ 0.0634]
d_dipole_z/ = 0.0053 [ 0.0256]
d_dipole_z/ = 0.1540 [ 0.7397]
d_dipole_z/ = -0.0628 [ -0.3015]
d_dipole_z/ = 0.0235 [ 0.1130]
d_dipole_z/ = 0.1438 [ 0.6906]
d_dipole_z/ = 0.1189 [ 0.5710]
d_dipole_z/ = 0.0633 [ 0.3040]
d_dipole_z/ = 0.0170 [ 0.0816]
d_dipole_z/ = 0.1720 [ 0.8263]
d_dipole_z/ = 0.3595 [ 1.7267]
d_dipole_z/ = 0.0717 [ 0.3443]
d_dipole_z/ = 0.4849 [ 2.3290]
d_dipole_z/ = -0.2061 [ -0.9900]
d_dipole_z/ = 0.0609 [ 0.2924]
d_dipole_z/ = -0.2697 [ -1.2955]
d_dipole_z/ = -0.3190 [ -1.5321]
d_dipole_z/ = 0.1226 [ 0.5888]
d_dipole_z/ = -0.1736 [ -0.8337]
d_dipole_z/ = 0.0189 [ 0.0909]
d_dipole_z/ = -0.2989 [ -1.4359]
d_dipole_z/ = -0.0864 [ -0.4150]
d_dipole_z/ = 0.5330 [ 2.5600]
d_dipole_z/ = -0.3313 [ -1.5911]
d_dipole_z/ = 1.1145 [ 5.3530]
d_dipole_z/ = -0.0972 [ -0.4671]
d_dipole_z/ = 0.3247 [ 1.5595]
d_dipole_z/ = -0.6809 [ -3.2705]
d_dipole_z/ = -0.3123 [ -1.5003]
d_dipole_z/ = -0.0941 [ -0.4520]
d_dipole_z/ = -0.2631 [ -1.2635]
d_dipole_z/ = -0.0530 [ -0.2544]
d_dipole_z/ = -0.1571 [ -0.7547]
d_dipole_z/ = 0.2084 [ 1.0010]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS0/dft-pbe0-117215.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS0/dft-pbe0-117215.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-pbe0-117215.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 -2.6941069D+00 3.0030209D+00 -4.4034348D+00 1.5994910D+01
N 2 -1.7156020D+00 4.0030505D+00 -2.5903678D+00 1.4003070D+01
O 3 -1.3053127D+00 6.2441864D+00 -2.3179472D+00 1.5994910D+01
C 4 -9.7739836D-01 2.3503149D+00 -5.2221491D-01 1.2000000D+01
C 5 6.7533866D-01 3.2837316D+00 1.4824230D+00 1.2000000D+01
C 6 2.4666865D+00 1.7182843D+00 2.3556305D+00 1.2000000D+01
H 7 3.9426579D+00 2.3600949D+00 3.6156409D+00 1.0078250D+00
C 8 2.7292104D+00 -9.6167964D-01 1.5026190D+00 1.2000000D+01
O 9 4.4834047D+00 -2.2702403D+00 2.0551929D+00 1.5994910D+01
C 10 3.4290382D-01 -1.9631951D+00 1.6877529D-01 1.2000000D+01
C 11 -1.0667173D+00 -1.3458932D-01 -7.0072117D-01 1.2000000D+01
N 12 -6.4802236D-01 -4.4511793D+00 8.7782505D-01 1.4003070D+01
O 13 3.1208085D-01 -5.4944018D+00 2.6678277D+00 1.5994910D+01
O 14 -2.3625903D+00 -5.2391363D+00 -4.1957669D-01 1.5994910D+01
H 15 6.0678257D-01 5.2713858D+00 1.9640911D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 9.70568D+00
2 7.40183D+00 1.47798D+01
3 1.46444D+01 1.23132D+01 3.00092D+01
4 -1.14485D+01 -4.84774D+00 -1.14954D+01 2.56407D+01
5 -5.29335D+00 -1.29471D+01 -9.14011D+00 9.32968D+00 6.13737D+01
6 -1.14000D+01 -7.94933D+00 -2.75186D+01 1.56137D+01 8.25065D+00 4.69308D+01
7 7.11167D-01 -3.28054D+00 -1.43000D+00 -6.84609D+00 -4.19834D+00 -1.76690D+00 4.28981D+00
8 -2.23483D+00 -3.65342D+00 -3.56528D+00 -4.84648D+00 -3.64550D+01 -1.73174D+00 6.95528D+00 4.23858D+01
9 -1.64320D+00 -5.49179D+00 -3.07775D-01 -1.18612D+00 -1.62910D-01 -8.10134D+00 3.01211D+00 3.43182D+00 7.49376D+00
10 1.40931D-02 2.89533D-01 -2.95322D+00 -6.50969D+00 2.64511D-01 -1.18306D+00 1.56113D+00 -7.49256D-02 -1.12192D-01 1.75960D+01
11 -8.33085D-02 1.70110D+00 1.77763D-01 1.35886D+00 -6.34076D+00 -3.21653D-01 -2.34256D-01 -5.73825D+00 2.41950D+00 1.64557D+00
12 -3.00333D+00 6.00828D-01 -4.54448D+00 -3.38811D-01 1.26037D+00 -9.34801D+00 -3.55684D-03 1.64641D+00 9.88837D-01 1.29076D+01
13 7.53111D-02 -2.75570D-01 -3.89119D-01 -1.11551D+00 7.80454D-01 -8.07009D-01 7.17796D-02 2.55852D-01 -3.84913D-02 -8.18941D+00
14 -2.98690D-02 -4.15923D-01 2.15391D-01 8.46072D-01 1.71986D+00 1.67691D+00 4.08627D-02 -1.90952D-01 3.63278D-02 -4.73013D+00
15 -5.62089D-02 -3.00874D-02 -1.80149D-01 -1.67096D+00 3.32705D-01 -1.18829D+00 -2.11405D-01 -4.35689D-01 -3.32251D-01 -4.62635D+00
16 3.07283D-02 2.53476D-01 1.34048D-01 -1.00011D-01 -1.31968D+00 -6.42449D-01 1.60671D-01 9.17195D-01 1.27411D-01 -2.76113D+00
17 8.81200D-02 6.16726D-02 -4.91284D-02 -5.20187D-01 -1.09892D-01 -1.45670D-01 3.37957D-02 5.63610D-02 4.21189D-02 4.06411D-01
18 2.38769D-01 3.21478D-01 4.34648D-01 -3.68312D-01 -1.37573D+00 -7.56468D-01 1.13814D-01 6.39709D-01 1.15622D-01 -2.69287D+00
19 1.91383D-01 2.90856D-01 4.13924D-01 -2.01196D-01 -1.07931D+00 -2.84021D-01 -2.10444D-02 5.49071D-03 -5.72362D-02 6.07429D-01
20 1.06648D-01 6.08855D-02 3.19363D-01 1.10042D-01 -3.28982D-02 1.46362D-01 -4.19915D-02 -1.51825D-01 -5.24736D-02 1.01840D+00
21 4.23869D-01 2.88643D-01 6.72590D-01 -1.26346D-01 -5.06120D-01 -7.29604D-02 -3.33748D-03 3.46181D-02 -5.24738D-02 -8.51902D-01
22 4.96614D-02 -2.31303D-01 6.80430D-02 1.51824D-01 8.68197D-01 -4.79689D-01 -1.17076D-01 -4.55885D-01 1.20596D-02 9.89144D-01
23 4.05188D-03 4.21675D-02 4.78245D-02 -3.16973D-02 5.94659D-02 -4.92275D-01 -6.02204D-03 -6.66600D-02 3.73271D-02 9.68983D-01
24 2.98703D-02 -3.52970D-02 -1.68022D-02 -4.07121D-01 3.87246D-01 -2.30475D-01 2.85772D-02 -3.14281D-01 3.26894D-03 1.08678D+00
25 -4.85813D-02 6.47730D-02 -7.43671D-02 9.11748D-02 -4.66583D-01 3.37277D-01 1.78693D-02 2.28541D-01 -4.87378D-02 -5.83632D-01
26 2.00943D-02 -2.18679D-02 2.78513D-02 -3.60739D-02 1.47650D-01 4.44227D-02 2.14019D-03 -5.94458D-02 1.23954D-02 -1.32010D-01
27 8.71658D-03 5.40829D-02 6.63678D-02 2.08165D-01 -3.15903D-01 9.68613D-02 -1.94114D-02 1.16974D-01 -1.32277D-02 -4.83166D-01
28 -2.63412D-01 1.09315D-03 -3.29680D-01 1.02987D+00 -7.34724D-01 6.57008D-01 -1.30325D-01 2.68810D-01 -2.77428D-02 -1.04081D+00
29 4.16049D-02 5.23972D-02 1.56794D-01 -1.13216D-01 2.26485D-01 -5.10086D-01 -4.84714D-02 -4.45422D-01 9.50736D-02 8.97743D-01
30 -1.47077D-02 -9.85920D-03 -1.02601D-01 -3.47859D-01 -8.89121D-02 4.81374D-01 9.80279D-02 5.95000D-02 -2.46024D-02 -2.46855D-01
31 2.91129D-01 9.61014D-02 2.98553D-01 -8.04492D-01 1.02184D+00 -4.29489D-01 1.97908D-01 3.15837D-02 -1.31073D-01 -1.22069D+00
32 -1.69421D-01 -3.90726D-02 -6.20166D-01 -5.11239D-01 -4.13635D+00 2.05832D+00 4.61414D-01 8.24993D-01 2.10419D-01 1.22490D-01
33 1.18940D-01 6.23966D-03 -1.94313D-01 9.44430D-02 1.73197D+00 8.80178D-01 -1.48175D-01 5.37259D-01 -4.12736D-01 -3.06824D-01
34 -7.01547D-02 6.64231D-03 -1.50737D-01 -2.85641D-02 1.10545D-01 2.34780D-01 1.02734D-02 2.23598D-02 -5.75265D-02 3.98438D-02
35 -1.25580D-01 6.66937D-02 -1.61172D-01 4.71416D-01 -5.50435D-01 3.97384D-01 -6.80317D-02 2.84855D-01 -1.00093D-01 -2.89790D-01
36 -8.83572D-02 -1.22843D-01 -8.03480D-02 4.43319D-01 1.67039D-01 -1.21436D-01 -7.11825D-02 -1.53972D-01 2.23458D-02 3.82778D-01
37 6.24101D-02 2.66472D-02 1.30274D-01 2.26113D-02 -1.34656D-01 -7.48148D-02 -6.94879D-03 2.92503D-03 1.01005D-02 -6.07723D-02
38 -2.09666D-03 -6.07382D-02 -2.33697D-02 -9.78179D-02 3.04223D-01 -8.23571D-02 3.75835D-03 -1.42053D-01 3.32055D-02 2.11854D-01
39 2.81652D-02 4.13213D-02 3.85777D-02 -2.70594D-02 -1.89930D-01 8.87638D-02 1.21214D-02 1.22503D-01 -2.39072D-02 -2.92279D-01
40 9.06704D-02 2.22681D-02 1.68173D-01 -6.40507D-02 -6.42757D-02 -2.25437D-01 9.68612D-03 -5.47868D-03 3.97107D-02 -1.21940D-02
41 6.59414D-02 -5.12885D-03 1.23652D-01 -7.44302D-02 6.85370D-02 -1.98507D-01 1.01028D-02 -4.92099D-02 4.04848D-02 1.04177D-01
42 1.27269D-01 7.14496D-02 2.44861D-01 -2.15479D-01 -2.26681D-01 -2.91783D-01 4.02974D-02 1.37842D-01 3.89152D-02 -6.99482D-02
43 1.72057D-01 4.33412D-01 4.04089D-01 -3.01026D-01 -1.69197D+00 -3.08779D-01 5.15115D-02 1.03587D+00 2.49006D-01 -3.90869D-02
44 -3.28839D-01 -1.60724D-01 -6.89692D-01 -5.27775D-01 -9.11516D-01 -5.83482D-01 5.95000D-01 1.25297D+00 6.56088D-01 -3.62199D-01
45 2.99910D-01 4.94865D-01 6.60862D-01 -4.10489D-01 -1.85407D+00 -4.80126D-01 1.53929D-01 1.27601D+00 6.77311D-03 -9.06967D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 6.44686D+01
12 2.80544D+00 3.24872D+01
13 -1.25815D+00 -5.91200D+00 3.74687D+01
14 -1.01399D+01 -4.81664D+00 -1.35394D+01 6.08607D+01
15 -7.36340D-01 -1.17212D+01 1.79513D+01 3.55129D+00 2.78408D+01
16 -3.42572D-01 -2.23815D+00 -2.26057D+01 1.49925D+01 -9.24034D+00 5.05685D+01
17 2.41786D+00 8.12675D-01 1.31372D+01 -2.18642D+01 4.64723D+00 -1.10624D+01 4.47870D+01
18 -4.84849D-01 -1.82487D+00 -9.52108D+00 6.25531D+00 -9.55263D+00 2.61161D+01 3.83449D+00 3.03402D+01
19 -1.52430D-02 -1.46694D+00 -2.97145D+00 -2.60670D+00 -3.43661D+00 -5.87254D+01 -1.77289D+01 -4.01867D+01 2.06356D+02
20 -1.15069D+00 3.93137D-02 4.57771D+00 2.29055D+00 3.67637D+00 -1.86841D+01 -2.27718D+01 -1.87487D+01 6.58069D+01 8.10332D+01
21 -1.67955D+00 1.16201D+00 -2.08054D+00 -1.30523D+00 -7.22080D-01 -3.99587D+01 -1.72431D+01 -4.42556D+01 1.51092D+02 6.76207D+01
22 -9.49836D-02 5.32813D-01 -1.16064D+00 2.13888D+00 3.58300D-01 -5.50226D+00 -1.80085D+00 -1.60093D+00 4.47340D-01 -5.72200D+00
23 -1.85396D+00 -4.40508D-01 2.78919D+00 -1.89293D+00 1.45284D+00 -1.83634D+00 -1.11319D+01 -3.36730D+00 6.88479D-01 -2.21714D+00
24 -1.04605D+00 -2.52591D-01 4.79472D-01 1.53584D+00 1.09357D+00 -1.04101D+00 -3.13859D+00 -9.12871D+00 4.71519D-02 -5.20113D+00
25 3.30147D-01 -3.86410D-01 9.53904D-01 -2.47657D-01 1.65693D-01 -1.25526D+00 3.16936D+00 9.36568D-02 1.43019D-01 4.75525D-02
26 2.64983D-01 1.56442D-01 -8.64963D-01 -2.87341D-01 -6.47538D-01 3.93745D+00 -3.97756D+00 3.97024D-01 7.65519D-02 9.12613D-01
27 3.45468D-03 -2.04958D-01 1.35755D-01 -5.53316D-01 8.82150D-02 5.98643D-02 1.47629D-01 1.79269D+00 4.82540D-01 6.47250D-01
28 1.46313D+00 -3.29355D-01 -3.15413D-01 -2.73569D-01 -7.36743D-01 -6.04673D-01 -1.15482D+00 -2.03794D-01 4.84121D-01 -3.76983D-01
29 -3.20379D+00 7.72265D-02 9.70437D-01 -8.63972D-01 2.60377D-01 -1.20869D+00 -3.11264D-01 -1.69638D+00 -3.35837D-01 -1.40282D+00
30 7.22417D-01 2.53139D-01 -2.96452D-01 -3.39506D-01 -8.49293D-01 -1.15374D+00 -1.58784D+00 4.93785D-01 9.80689D-02 -4.51015D-01
31 -1.11227D+00 9.56473D-01 -3.76001D-01 2.70111D-01 -4.81394D-01 -5.91693D-01 2.87136D-01 -6.06412D-01 6.63915D-01 5.31259D-01
32 -4.17398D+01 -2.89185D+00 -3.26662D+00 -1.20956D+00 -3.14752D+00 5.60186D-01 -1.76973D+00 4.91086D-01 7.20678D-01 -5.44589D-02
33 -3.07123D+00 -5.46723D+00 -3.24056D-01 -1.88592D+00 1.15141D-01 -6.91922D-01 2.10287D-01 -8.31694D-02 2.60950D-01 -1.34791D-01
34 5.02325D-02 -2.74380D-01 1.06061D-01 2.62946D-01 1.11431D-01 -2.01321D-01 2.25598D-01 -2.29477D-01 -7.14884D-03 -2.23862D-01
35 1.33065D+00 6.76379D-01 -5.06182D-01 2.76410D-01 -3.40431D-01 -6.13100D-02 -2.23595D-01 3.04490D-01 1.62536D-01 2.05756D-01
36 4.91781D-01 9.10277D-01 -4.41693D-01 3.10063D-01 1.21615D-01 -1.01444D-01 -1.67419D-01 -2.79422D-01 -9.13715D-02 -1.56887D-01
37 -4.24775D-02 1.89471D-02 -1.51416D-01 -6.06174D-02 -4.70384D-02 -3.32933D-03 7.33805D-03 2.30535D-02 2.01978D-01 9.66925D-02
38 -2.45577D-01 -1.90854D-01 1.90197D-01 -7.79427D-02 5.90310D-02 -2.49257D-02 8.79009D-02 -9.94105D-03 -8.07785D-02 -6.61084D-02
39 1.93238D-01 -1.49003D-01 -6.87948D-02 -9.26405D-02 -1.11799D-01 5.25676D-02 -8.69398D-02 7.57829D-02 4.92356D-02 6.12713D-02
40 -2.53423D-01 -2.21111D-02 -6.93249D-02 -9.85525D-02 -2.47349D-03 1.85485D-02 -4.18709D-02 -9.77868D-02 2.69732D-02 -4.71562D-02
41 -2.76394D-01 -5.79853D-02 -5.31831D-02 -3.22077D-02 3.19359D-02 -9.06713D-02 2.67336D-02 -1.95136D-01 1.12779D-01 -1.30758D-01
42 -5.22732D-01 -1.25174D-01 1.26492D-02 -5.82419D-02 -2.37539D-03 8.36827D-02 5.45693D-02 1.25139D-02 2.47080D-01 1.16673D-01
43 -5.55157D+00 -2.26470D+00 -1.32691D+01 2.61783D+00 -7.06697D-01 8.75870D-01 7.34602D+00 1.07990D+00 -1.28837D+00 -1.15951D+00
44 -5.89468D-02 2.45727D-01 4.95014D+00 -9.39801D+01 -1.94885D+01 -6.91998D-02 -3.07684D+00 -1.75018D+00 -2.53017D+00 -2.51191D-01
45 -5.33067D+00 -5.72591D-01 -1.36263D+00 -2.04969D+01 -1.77470D+01 -1.06032D-01 2.16735D+00 2.71962D+00 2.38767D+00 6.83489D-01
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 1.54481D+02
22 -1.26752D+00 5.43646D+01
23 -1.34357D-01 -2.35457D+01 4.85604D+01
24 4.18216D-03 1.40778D+01 -3.32986D+00 2.19871D+01
25 2.34762D-01 -3.48882D+01 2.34007D+01 -9.85887D+00 3.46633D+01
26 4.79773D-02 2.21886D+01 -2.26002D+01 5.92356D+00 -2.33065D+01 2.18181D+01
27 -5.83221D-02 -1.00654D+01 6.53310D+00 -8.03458D+00 1.06878D+01 -6.02071D+00 5.63907D+00
28 -7.43428D-01 -3.78105D+00 -2.49433D+00 -4.98167D-01 -4.85841D+00 1.42805D+00 -2.80517D+00 3.60633D+01
29 4.72813D-01 -9.61610D-01 -7.00605D+00 -4.16600D-01 6.29995D-01 1.59145D+00 4.26235D-01 -1.24319D+01 5.00717D+01
30 -2.48595D-01 1.46973D+00 -2.70010D-01 -4.88320D+00 -3.18093D+00 8.39935D-01 -3.26013D-01 1.31896D+01 -1.27800D+01 1.86951D+01
31 -4.76629D-01 -3.96666D+00 -5.65912D-01 -2.20247D+00 4.96213D-01 2.45733D-01 9.93964D-02 -1.71229D+01 1.70567D+01 -7.42469D+00
32 -6.27336D-01 1.33144D+00 8.50642D-01 1.61623D+00 -4.84391D-01 -1.19037D-02 -2.73138D-01 1.79604D+01 -2.66974D+01 1.07968D+01
33 -1.15533D-02 -1.66390D+00 -4.04234D-01 -5.08549D-01 4.10713D-01 4.47894D-02 1.58295D-01 -7.40531D+00 1.14132D+01 -7.44250D+00
34 -4.81044D-02 1.18744D-01 -2.48940D+00 9.16287D-01 -1.86521D-02 6.82749D-01 -2.15943D-01 -7.98748D+00 -1.06283D+00 1.79853D-01
35 1.86354D-02 -2.17240D+00 2.22997D-01 -1.47523D+00 8.82203D-01 -8.43580D-01 6.03227D-01 -8.85075D-01 -7.15812D+00 4.22043D-02
36 -1.42447D-01 3.01740D-01 -1.37504D+00 8.47478D-01 -1.10932D-01 6.69626D-01 -4.30886D-01 1.64638D+00 -1.14784D-01 -4.94996D+00
37 1.65424D-01 -7.22539D-01 4.86681D-01 -3.30720D-01 2.30303D-01 -6.72115D-01 2.92073D-01 1.47101D+00 5.13424D-01 -5.81074D-01
38 -7.14736D-02 4.40385D-01 -3.65285D-01 3.88743D-01 -3.89741D-01 1.14162D-01 -1.06142D-01 8.75536D-01 -2.54106D+00 3.55453D+00
39 7.69831D-02 -7.06431D-01 4.41533D-01 -4.57475D-01 2.65378D-01 -4.24254D-01 2.67387D-01 -9.61206D-01 3.51696D+00 -1.69998D+00
40 1.60917D-01 -2.35851D-01 6.35593D-02 -4.25913D-02 1.19045D-01 -2.20080D-01 9.85337D-02 -1.36797D+00 -3.32144D+00 -1.11878D+00
41 4.90072D-02 3.31222D-01 -5.14041D-01 4.87346D-01 -9.68780D-02 1.46932D-01 -9.54950D-02 -3.75144D+00 -2.20016D+00 -1.32442D+00
42 3.09460D-01 -5.19136D-01 4.49487D-01 -1.56465D-01 2.78285D-01 -3.52285D-01 1.77364D-01 -1.25587D+00 -1.03919D+00 1.00947D+00
43 2.96961D+00 -6.58113D-02 -7.01250D-01 -2.60465D+00 -4.32077D-01 6.46920D-01 4.38845D-01 4.72074D-01 -8.79576D-01 1.72339D-01
44 -6.25910D-01 2.09349D+00 -1.03082D+00 4.98631D-01 -1.53969D+00 1.09670D+00 -5.77579D-01 1.58270D-01 -4.45628D-01 4.61033D-01
45 -3.13160D+00 -1.34222D+00 4.99799D-01 2.02327D+00 -8.42306D-02 1.69897D-01 -4.09355D-01 -3.53760D-01 4.96425D-01 -7.61323D-02
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 2.19514D+01
32 -1.75093D+01 7.84107D+01
33 1.02960D+01 -9.98906D+00 1.39303D+01
34 1.05853D+00 1.20894D+00 -3.54837D-01 4.42322D+01
35 1.04902D+00 -3.95527D+00 1.26071D+00 5.94466D+00 4.01639D+01
36 -1.15410D+00 1.24016D+00 -1.02850D+00 2.41023D+01 -9.16779D+00 4.81539D+01
37 2.08528D-01 -1.98587D-01 2.57253D-01 -1.24850D+01 4.34483D+00 -1.05412D+01 1.23251D+01
38 -6.00299D-01 -2.08630D-01 1.46685D-01 5.13736D+00 -1.57102D+01 1.32706D+01 -5.49586D+00 1.45438D+01
39 7.68765D-01 -2.79019D-02 3.56927D-01 -1.02287D+01 1.21930D+01 -2.52946D+01 1.48707D+01 -1.51671D+01 2.86398D+01
40 -4.04594D-01 3.75972D-01 -1.16391D-01 -2.35218D+01 -8.87399D+00 -1.31306D+01 -1.99432D+00 1.70946D-01 -4.47010D+00 2.56500D+01
41 -3.65195D-01 3.03126D-01 -1.22985D-01 -9.97375D+00 -1.26304D+01 -5.65785D+00 1.44853D+00 2.83096D+00 7.75076D-01 1.12617D+01
42 2.85859D-01 4.08934D-01 1.43810D-01 -1.34696D+01 -3.92298D+00 -1.70719D+01 -4.78139D+00 -1.21105D+00 -2.79085D+00 1.80834D+01
43 2.52008D-01 2.22839D-01 -6.46443D-01 3.25398D-01 3.51735D-01 1.70199D-01 -3.56407D-03 -4.24848D-02 -2.71250D-02 -2.22202D-01
44 -3.35351D-01 -2.46996D+00 -8.93842D-01 8.12237D-01 5.05379D-02 1.03171D+00 -3.14164D-01 5.69175D-01 -7.20918D-01 -2.82449D-01
45 2.11654D-01 -9.25339D-02 -3.93900D-01 8.21044D-02 -1.85160D-01 7.04320D-02 -8.07536D-02 2.63018D-02 -1.20698D-01 1.05636D-01
41 42 43 44 45
----- ----- ----- ----- -----
41 1.12026D+01
42 5.71640D+00 1.77406D+01
43 -1.40031D-01 -9.16750D-02 4.35554D+01
44 -2.67974D-01 -2.06936D-01 -1.26863D+01 3.42269D+02
45 1.30145D-01 8.13239D-02 1.07023D+01 7.71927D+01 5.22567D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -109.85 -80.71 -67.38 -31.29 -13.10 58.70
1 -0.00777 0.00102 -0.06974 0.04822 0.07452 0.03756
2 -0.00705 0.02230 -0.02042 0.00161 -0.00409 -0.04417
3 0.00671 -0.01358 -0.05672 -0.04528 -0.07792 -0.03104
4 -0.00384 -0.01020 -0.08312 0.03851 0.06328 -0.01774
5 -0.00545 0.04813 -0.01838 0.00302 -0.00263 -0.02652
6 0.00454 -0.02078 -0.05307 -0.04106 -0.07328 -0.01028
7 -0.00532 -0.01779 -0.11402 0.02116 0.06003 -0.09797
8 -0.00530 0.05243 -0.01129 0.00477 -0.00286 -0.01503
9 0.00154 -0.04625 -0.03953 -0.03380 -0.07429 0.01472
10 0.00690 -0.01684 -0.05586 0.04540 0.04589 0.01038
11 -0.00093 0.07374 -0.01883 0.00149 0.00116 -0.01909
12 0.00457 0.00158 -0.05849 -0.04487 -0.06437 -0.01311
13 0.00887 -0.02686 -0.05352 0.03030 0.04117 0.01094
14 0.01537 0.08268 -0.00420 0.00611 0.00369 -0.01131
15 -0.00352 0.00472 -0.06607 -0.03589 -0.06270 -0.02012
16 0.02015 -0.03299 -0.03439 0.03156 0.02052 -0.00102
17 0.03041 0.08396 0.01603 0.01216 -0.00474 -0.00968
18 -0.00083 0.02726 -0.07030 -0.02673 -0.03660 0.01024
19 0.01955 -0.04106 -0.03465 0.02081 0.02035 -0.01003
20 0.04676 0.09234 0.03367 0.01656 -0.00766 0.00125
21 -0.01016 0.03428 -0.07932 -0.01651 -0.03475 0.01365
22 0.03429 -0.02637 -0.01810 0.04780 -0.00184 -0.00826
23 0.03024 0.07802 0.01507 0.01486 -0.01583 -0.02141
24 0.00953 0.04106 -0.05949 -0.02870 -0.00994 0.05570
25 0.04281 -0.03448 -0.00707 0.04777 -0.01413 -0.03984
26 0.04169 0.07612 0.02840 0.02021 -0.02573 -0.03682
27 0.00392 0.06646 -0.06330 -0.01440 0.00480 0.12137
28 0.03127 -0.01177 -0.01975 0.06473 -0.01093 0.01301
29 0.01232 0.07127 -0.00485 0.00684 -0.00438 -0.01930
30 0.03376 0.01841 -0.04126 -0.04802 -0.00404 0.02080
31 0.01570 -0.00952 -0.03368 0.05866 0.01694 0.02176
32 -0.00440 0.07165 -0.01986 0.00124 0.00080 -0.02177
33 0.01984 0.01510 -0.05076 -0.04993 -0.03869 -0.00070
34 0.06723 -0.00753 -0.00577 0.07157 -0.04716 -0.00629
35 0.01148 0.05858 -0.00118 -0.00008 0.02108 -0.02018
36 0.08646 -0.00985 -0.00748 -0.07041 0.04185 0.00060
37 0.13030 -0.01050 0.00823 0.08063 -0.05952 0.03700
38 0.02769 0.04063 0.02226 -0.02302 0.04165 -0.09176
39 0.05538 -0.01769 -0.00192 -0.08667 0.05910 -0.06786
40 0.02558 0.00043 -0.01103 0.06487 -0.05933 -0.07143
41 -0.00315 0.06660 -0.02151 0.01437 0.02142 0.05118
42 0.14576 -0.02458 0.01162 -0.07007 0.05759 0.03928
43 -0.00114 -0.02531 -0.06830 0.01905 0.05650 0.01766
44 0.01657 0.08596 -0.00356 0.00558 0.00880 -0.00500
45 -0.01168 -0.00689 -0.07091 -0.03440 -0.08211 -0.04292
7 8 9 10 11 12
Frequency 62.84 72.64 85.79 111.05 151.96 216.04
1 0.10198 -0.14112 -0.00370 -0.04606 0.01549 0.00379
2 -0.03692 -0.02234 -0.02957 0.10855 0.10067 0.06824
3 -0.04833 0.05096 -0.03291 -0.02315 -0.02370 -0.03763
4 0.00400 -0.03028 0.02124 -0.00707 0.00522 -0.00235
5 -0.01926 -0.01883 -0.03554 0.03740 0.05578 -0.01237
6 -0.00547 -0.01053 -0.04292 -0.00470 0.00280 0.00239
7 -0.09139 0.02385 0.11029 0.02216 0.00985 0.04025
8 -0.00610 -0.02397 -0.04580 0.02715 0.05120 -0.02495
9 0.03365 -0.05811 -0.08122 0.06063 0.05063 0.07975
10 0.00122 0.03216 -0.05379 0.00302 -0.00740 -0.03753
11 -0.01442 -0.00577 -0.02689 -0.02933 0.02218 -0.04468
12 0.00189 -0.02551 -0.00342 -0.05714 -0.01450 -0.01083
13 -0.01653 0.05656 -0.08558 -0.06168 0.03052 -0.02372
14 -0.00439 0.00868 -0.01305 -0.05394 0.01820 0.01305
15 0.01185 -0.05794 0.02160 0.01596 -0.05025 -0.04941
16 -0.01431 0.04759 -0.08156 -0.06702 0.02524 0.03208
17 0.00456 0.01084 0.00199 -0.03510 0.00431 0.06555
18 0.02400 -0.03271 0.03601 0.05612 -0.06457 -0.08229
19 -0.02437 0.05313 -0.10002 -0.12245 0.06076 0.06031
20 0.01319 0.02511 0.01271 -0.02593 -0.00128 0.11387
21 0.03080 -0.04653 0.05027 0.11423 -0.10175 -0.14157
22 0.00112 0.02238 -0.04990 0.00711 -0.04511 0.02862
23 0.00329 -0.00800 0.00592 -0.01426 -0.01240 0.03760
24 0.03428 0.03118 0.03400 0.02621 -0.01844 0.00287
25 -0.00011 -0.01851 -0.03515 0.00822 -0.09782 0.05747
26 0.00975 -0.03312 0.02781 0.00346 -0.06439 0.08234
27 0.05380 0.10570 0.03684 0.05599 0.02982 0.02351
28 0.01469 0.03264 -0.03166 0.04847 -0.05942 0.01087
29 -0.00883 -0.00699 -0.01749 -0.01774 0.01087 -0.01949
30 0.01350 0.00762 0.02224 -0.05527 0.00005 0.06212
31 0.01692 0.03758 -0.04262 0.06704 -0.05968 -0.01307
32 -0.01460 -0.00868 -0.02995 -0.02814 0.01803 -0.04625
33 -0.00136 -0.00280 0.01052 -0.10981 0.01029 0.03510
34 0.02432 0.01708 0.01541 0.00724 0.01357 -0.01377
35 -0.01166 -0.00296 -0.04284 0.01174 -0.02287 -0.02645
36 0.01466 0.00576 -0.00005 -0.00265 0.00126 0.02273
37 -0.04243 -0.03079 0.04370 -0.00420 0.06462 -0.05833
38 0.04939 0.01225 -0.04488 0.03686 -0.00255 -0.07979
39 0.08904 0.04127 -0.01658 0.01680 -0.01521 0.01646
40 0.10616 0.05622 0.02606 -0.01390 0.03507 -0.00425
41 -0.07636 -0.01656 -0.06373 0.01388 -0.08003 0.02364
42 -0.05075 -0.03640 -0.00174 0.02365 0.00854 -0.02217
43 -0.02885 0.07658 -0.10667 -0.10645 0.06645 -0.04670
44 -0.00404 0.01828 -0.01402 -0.06230 0.02434 0.02178
45 0.00929 -0.09422 0.02244 0.04595 -0.07383 -0.09158
13 14 15 16 17 18
Frequency 240.34 324.17 360.05 409.47 463.22 484.12
1 -0.04154 0.00966 0.00814 0.00313 -0.03990 0.03263
2 0.03882 -0.03348 0.02805 0.02800 0.04168 -0.00469
3 -0.01304 0.05776 -0.01561 -0.04707 -0.06987 0.00423
4 0.00902 0.02996 -0.02325 -0.03912 0.00343 -0.04603
5 0.03530 -0.00683 0.06480 0.00132 -0.03585 0.01042
6 -0.03675 0.03114 -0.01696 -0.01083 -0.05128 0.03587
7 -0.04759 0.00060 -0.02108 0.00854 -0.00963 0.02778
8 0.04365 -0.00008 0.07217 -0.00966 -0.04568 0.00312
9 -0.02655 0.02486 -0.09316 -0.01181 0.02618 -0.00294
10 0.08427 0.06566 -0.05636 -0.08034 0.06761 -0.10632
11 0.02505 0.00708 0.04221 0.00266 0.01242 0.02421
12 -0.05567 -0.00293 0.04014 0.03815 -0.00736 0.05117
13 0.05573 0.02501 -0.04464 0.05404 0.01975 0.03741
14 0.01623 0.05005 -0.01531 -0.03966 0.05531 0.04297
15 -0.03131 -0.01348 0.08072 -0.04774 0.03092 -0.09074
16 -0.03627 -0.00284 0.04309 -0.00192 -0.02185 -0.05293
17 -0.02449 0.03135 0.00030 -0.06688 0.00159 0.01533
18 0.09350 -0.01496 -0.05279 0.02957 0.03235 0.05726
19 -0.06805 0.00069 0.04189 0.02349 -0.08868 -0.04213
20 -0.04193 -0.01825 0.00505 -0.02090 -0.08503 0.05838
21 0.14075 0.00479 -0.05047 -0.02101 0.15606 0.02434
22 -0.02029 -0.01662 0.06859 0.03420 0.00923 -0.00827
23 -0.01526 0.02968 -0.01764 -0.05251 0.01007 0.03270
24 0.05599 -0.02128 -0.03458 0.06643 -0.06478 0.02364
25 0.05177 0.01157 0.04410 0.09754 -0.02951 -0.03372
26 0.03273 0.10366 -0.02406 0.02099 -0.01185 -0.02592
27 -0.06287 0.04782 0.03580 0.04234 0.00401 -0.04678
28 -0.04174 -0.00740 0.03152 -0.01285 0.05675 0.06788
29 -0.00779 -0.03921 -0.02432 -0.00103 -0.03663 -0.01925
30 0.08188 -0.08980 -0.01876 -0.00797 -0.07694 -0.08144
31 0.02135 0.01312 0.05845 -0.05834 -0.02973 0.07406
32 0.01466 0.00611 0.03238 0.00355 0.00894 0.01710
33 0.01398 -0.02874 0.03549 0.07506 0.16333 0.00002
34 -0.02344 -0.04304 -0.01026 -0.02515 0.03657 0.03593
35 -0.04096 -0.04803 -0.04954 0.02409 -0.02025 -0.04089
36 0.03110 -0.04571 0.00586 -0.04671 -0.02300 -0.00167
37 -0.00881 -0.00595 -0.02784 0.02475 -0.01720 -0.03328
38 -0.08129 0.02450 -0.05112 0.08774 0.00436 -0.04706
39 0.00324 -0.02461 0.01189 -0.03580 0.01808 0.02825
40 0.01268 -0.07014 -0.01920 -0.03192 -0.00830 0.00125
41 -0.05060 -0.11676 -0.05592 -0.02749 0.01869 0.00003
42 -0.00829 0.03385 0.02348 -0.00828 0.01254 0.02690
43 0.09722 0.00547 -0.08738 0.18180 -0.04584 0.16810
44 0.02884 0.04953 -0.04701 -0.01423 0.02690 0.09389
45 -0.07589 -0.01571 0.20944 -0.13601 0.13684 -0.27752
19 20 21 22 23 24
Frequency 502.92 598.37 614.40 651.88 734.26 764.21
1 -0.02921 0.00705 -0.01073 0.00652 -0.03266 0.02303
2 0.00963 0.00086 0.04813 -0.02999 -0.02503 0.05212
3 -0.05894 0.05125 -0.04432 -0.00169 -0.00720 -0.00742
4 -0.01709 0.05315 -0.01834 -0.02522 0.05410 -0.04959
5 -0.05119 0.02908 -0.00731 -0.00261 -0.01420 -0.01608
6 -0.02477 0.00064 -0.00403 0.00647 -0.05186 0.05257
7 0.01199 -0.02312 -0.01859 0.02101 -0.00456 -0.00431
8 -0.06871 0.05446 -0.01525 -0.01215 -0.01389 -0.02081
9 0.04476 -0.02669 -0.04617 0.02754 0.04791 -0.05075
10 -0.01630 0.03818 0.00863 0.00198 0.00647 0.04306
11 0.02342 -0.05819 -0.04816 0.02672 0.06365 -0.03127
12 0.00856 -0.03833 0.05722 -0.03316 -0.00555 0.05553
13 -0.01269 -0.07461 0.06452 0.00504 -0.04390 0.00465
14 0.04399 -0.00448 -0.03511 0.01744 0.03826 0.15337
15 0.04278 -0.02790 0.07957 -0.02848 0.05472 0.02826
16 0.04619 -0.00519 0.11373 -0.01479 -0.03241 -0.05309
17 0.08199 0.08642 0.02563 0.02344 -0.02321 0.04154
18 0.02568 0.02504 0.08064 0.05455 -0.04636 -0.01615
19 0.04848 0.01632 0.22968 -0.12310 0.16740 -0.02000
20 0.13208 0.24347 0.03058 0.05912 0.07326 -0.03075
21 0.00047 -0.08181 -0.05567 0.16669 -0.32529 -0.01415
22 0.03302 0.03857 -0.02682 0.12690 -0.04822 0.00009
23 0.02448 0.01409 0.05465 0.02597 -0.08144 -0.08932
24 0.05833 0.08097 0.04140 -0.05232 0.08556 -0.00363
25 -0.00847 0.01222 -0.03283 0.04611 0.04995 0.05095
26 -0.06860 -0.07338 0.03519 -0.05721 -0.00851 -0.03698
27 -0.04184 -0.03321 -0.01437 0.03541 -0.00511 0.01131
28 -0.00779 0.04617 0.00674 -0.01710 -0.00354 -0.03106
29 0.01951 -0.01930 0.01835 0.09623 0.04535 -0.05139
30 0.05906 -0.00197 -0.05195 -0.03946 -0.06589 -0.01202
31 0.10708 -0.06379 -0.08116 -0.12100 -0.03040 -0.02663
32 0.04020 -0.07135 -0.04791 0.02550 0.06533 -0.04509
33 -0.02360 0.05955 -0.07886 -0.05793 -0.02894 -0.06393
34 -0.05233 0.02428 0.02801 -0.01537 0.05565 -0.01948
35 0.00870 -0.01798 -0.01570 0.02248 -0.01014 -0.01489
36 -0.01858 -0.05316 -0.01452 0.02760 -0.02217 0.02262
37 0.01488 -0.00977 -0.02505 -0.03241 -0.03381 0.03842
38 0.03916 0.03756 -0.02287 -0.05436 -0.03494 0.00800
39 -0.04040 -0.00433 0.00998 -0.01468 0.01432 0.02347
40 -0.03266 -0.03162 -0.00195 0.01987 0.01882 -0.00187
41 -0.07054 -0.00969 -0.00073 -0.03554 0.00985 0.03224
42 -0.00048 0.00935 0.01886 0.02444 0.03933 -0.03493
43 -0.05218 -0.11387 0.08051 -0.05123 0.14269 -0.01810
44 0.04255 0.02862 -0.01733 0.00076 0.07172 0.16022
45 0.04687 -0.15705 0.00327 0.03930 -0.05147 0.00200
25 26 27 28 29 30
Frequency 783.80 793.75 834.61 850.53 923.54 978.45
1 0.01431 0.03529 -0.02415 -0.00491 -0.02833 0.00000
2 -0.01152 -0.04353 -0.03849 -0.04890 -0.08828 -0.00104
3 -0.01056 -0.02582 0.00456 -0.02222 -0.02981 -0.00431
4 -0.06218 -0.15490 0.05569 -0.04789 -0.02072 -0.00843
5 0.01057 0.03750 0.01557 0.02751 0.06957 -0.00057
6 0.02303 0.04469 -0.05322 -0.01871 -0.08572 0.00089
7 0.02273 0.05981 -0.00079 0.03050 0.03646 0.00220
8 -0.00032 0.01068 0.02604 0.02075 0.08312 -0.00195
9 0.00215 0.01072 0.03907 0.03428 0.06040 0.00130
10 0.00961 0.07526 -0.08369 0.02516 -0.03138 0.01617
11 0.01657 0.02188 0.02070 0.02828 -0.05804 0.00353
12 -0.01245 -0.07711 0.00381 -0.03782 0.02588 -0.00509
13 0.02402 -0.01458 0.04764 -0.02569 0.03114 -0.06882
14 0.02220 -0.02737 0.00985 -0.02550 0.07703 -0.02758
15 -0.01894 -0.00133 -0.04104 0.04178 0.04500 0.07628
16 0.00704 0.03955 0.06847 -0.00744 0.00033 0.06765
17 -0.00743 0.01720 0.05451 -0.00608 0.00950 0.02572
18 -0.03217 -0.01954 -0.00537 0.06882 0.01942 -0.07137
19 -0.12093 0.03231 -0.14718 0.19348 0.07371 -0.28755
20 -0.10458 0.04655 -0.02931 0.12910 -0.14004 -0.20757
21 0.16741 -0.02653 0.29349 -0.23082 0.01641 0.46213
22 -0.01894 -0.05232 -0.01136 0.05492 -0.02217 -0.00859
23 -0.01547 -0.02442 -0.02056 0.03652 -0.03173 -0.00188
24 0.00122 0.08757 0.06872 -0.06470 -0.04144 0.01832
25 0.00643 0.00190 0.01873 -0.00350 -0.00376 0.00760
26 -0.00061 0.00911 -0.00451 -0.00350 0.00085 -0.00272
27 -0.00088 -0.02405 -0.00970 0.02032 0.00326 -0.00259
28 -0.00799 0.02257 -0.05339 -0.06838 0.06122 0.00225
29 0.04468 -0.02014 -0.05491 -0.03226 -0.02138 0.01389
30 0.11303 -0.06233 -0.06375 0.00957 0.04335 -0.01542
31 -0.01262 -0.00955 -0.02422 0.00393 -0.00782 -0.01068
32 -0.00132 0.00962 0.00868 0.01941 -0.07993 0.01441
33 -0.03818 0.04219 -0.02392 -0.00426 -0.01324 0.00048
34 0.11957 -0.02418 -0.00348 0.00703 -0.01398 -0.00470
35 -0.07289 0.02891 -0.05116 -0.09671 0.04652 -0.01099
36 -0.12236 0.03030 0.01660 -0.00978 0.00348 0.00391
37 -0.04411 0.00425 0.04437 0.05423 -0.01717 0.00847
38 0.02690 -0.01331 0.00039 0.02070 0.00693 -0.00273
39 0.02254 -0.00868 0.04959 0.06590 -0.03534 0.01014
40 -0.03849 0.01697 -0.01646 -0.04750 0.01454 -0.00474
41 0.00543 -0.00321 0.04109 0.04176 -0.02011 0.00199
42 0.04243 -0.00274 -0.04387 -0.05826 0.01777 -0.00722
43 -0.07759 -0.12309 -0.20737 0.16744 0.07035 0.29510
44 -0.02952 -0.06695 -0.07670 0.04119 0.10010 0.13206
45 0.17230 0.14622 0.27746 -0.19788 -0.05258 -0.51397
31 32 33 34 35 36
Frequency 998.68 1071.92 1154.19 1181.19 1362.11 1389.48
1 -0.00226 0.00657 0.02298 0.00921 0.00022 0.02780
2 0.00000 0.01042 0.02041 0.00916 -0.00104 0.01833
3 -0.00041 0.01292 0.04288 0.01804 -0.00068 0.05481
4 0.00534 0.00678 0.01157 0.00686 -0.00031 -0.02627
5 -0.00153 -0.00684 -0.01763 0.00027 -0.02659 0.05751
6 -0.00566 0.00723 0.03227 0.01350 0.01253 -0.06992
7 -0.00122 -0.00541 -0.01117 -0.00662 0.00271 -0.00722
8 0.00040 -0.01491 -0.02295 -0.01722 0.02307 -0.06359
9 0.00195 -0.00564 -0.01484 -0.00625 -0.00156 0.00152
10 0.00658 -0.02651 -0.10319 -0.04391 -0.03620 0.00142
11 0.00072 0.00574 0.01754 0.01286 -0.00565 -0.01336
12 0.00762 -0.02341 -0.18161 -0.07179 -0.05463 0.00806
13 0.01196 -0.01077 0.00702 0.02189 0.09209 0.00122
14 0.01696 -0.02204 0.06774 -0.01520 0.04388 -0.00163
15 0.00110 -0.02339 0.05094 0.03194 0.09190 0.00076
16 -0.03434 0.05709 0.02090 0.01015 0.01032 -0.00427
17 -0.05066 0.05717 -0.01471 0.05805 -0.10799 0.00260
18 -0.04817 0.08087 0.02257 0.01958 -0.03292 0.00043
19 -0.03308 0.16430 0.24612 -0.22038 -0.25006 -0.00238
20 -0.06106 -0.04403 -0.41436 0.51245 0.45322 0.00200
21 -0.04691 0.01457 -0.02721 0.05797 -0.01540 -0.00338
22 -0.01325 -0.07980 0.01826 -0.04317 0.00821 0.00426
23 0.03938 -0.13220 0.03082 -0.07719 0.01668 -0.00361
24 0.03865 -0.08409 0.02009 -0.05779 0.01212 -0.00139
25 -0.01172 0.01562 0.00101 -0.00429 -0.01339 -0.00480
26 -0.00350 0.01583 -0.00612 0.01571 0.01089 0.00193
27 -0.01574 0.01627 -0.00110 0.00614 -0.00439 -0.00069
28 0.15439 0.06227 0.00730 0.03422 -0.00007 0.00015
29 0.12172 0.07760 -0.02689 -0.01459 -0.00271 -0.01727
30 0.01671 0.01058 0.00399 0.01742 -0.00058 0.00493
31 -0.04114 0.00426 -0.01137 -0.00818 -0.00306 -0.00024
32 -0.01881 0.04030 -0.02411 -0.02100 -0.00289 0.01413
33 -0.01313 0.01432 0.01350 -0.00109 0.00309 -0.00244
34 -0.06207 -0.01298 0.00241 -0.00438 0.00582 0.06122
35 -0.06680 -0.02493 0.00424 0.00115 0.01132 0.14019
36 0.03354 0.00704 -0.00158 0.00134 -0.00335 -0.03388
37 0.05461 0.01264 -0.00268 -0.00217 0.00247 0.03421
38 0.00349 0.00012 0.00332 0.00534 -0.00501 -0.06215
39 0.04376 0.01278 -0.00501 -0.00759 0.00715 0.08227
40 -0.05675 -0.01418 0.00146 0.00368 -0.00837 -0.08428
41 -0.01617 -0.00593 -0.00043 -0.00137 -0.00542 -0.05315
42 -0.06485 -0.01301 0.00167 0.00274 -0.00518 -0.05144
43 0.10750 -0.39095 0.08068 0.52145 -0.40860 0.00623
44 -0.02325 0.03079 0.07773 -0.05577 0.12021 0.00212
45 0.16663 -0.26188 0.05467 0.25856 -0.27568 -0.00404
37 38 39 40 41 42
Frequency 1411.61 1455.28 1605.66 1655.05 1672.43 1811.45
1 -0.04632 -0.00721 -0.00424 0.04195 -0.01103 0.00072
2 -0.02933 0.00144 -0.00340 0.04487 -0.01151 0.00128
3 -0.09125 -0.01115 -0.00631 0.07730 -0.02027 0.00116
4 0.04552 0.01499 0.00958 -0.07095 0.01832 -0.00196
5 -0.09513 -0.00720 0.00957 -0.16618 0.04191 -0.00983
6 0.11967 0.01046 0.01075 -0.10698 0.02719 -0.00015
7 0.01104 -0.00311 -0.00070 0.01754 -0.00441 0.00106
8 0.10529 -0.01840 -0.00167 0.09345 -0.02334 0.00739
9 -0.00441 0.00376 -0.00051 0.01044 -0.00263 -0.00024
10 -0.00490 0.01353 0.00549 0.00769 -0.00084 -0.00347
11 0.00342 0.18914 -0.01505 0.01938 -0.00440 -0.02260
12 -0.01057 0.03045 0.01057 0.01222 -0.00205 -0.00518
13 -0.00473 -0.03178 -0.13411 -0.01321 0.00689 0.00947
14 -0.00892 -0.01161 0.10437 -0.00228 -0.00002 -0.00802
15 -0.00834 -0.02225 -0.07744 -0.00790 0.00497 0.00217
16 -0.00722 0.02401 0.13160 0.01275 -0.00594 0.00181
17 0.02601 -0.02288 -0.13337 -0.00023 0.00295 -0.00180
18 0.00420 0.01169 0.05263 0.01022 -0.00437 0.00404
19 0.03883 0.01838 0.00658 0.01575 -0.00688 -0.01587
20 -0.06469 0.02342 0.17311 -0.00480 0.00429 0.03806
21 -0.00301 0.00504 0.08349 0.00963 -0.00404 -0.00499
22 0.00031 -0.00397 -0.01581 -0.00368 -0.02722 -0.16447
23 -0.01739 0.01293 0.00511 -0.00255 0.01728 0.13479
24 -0.00555 -0.00910 -0.00882 -0.00189 -0.00432 -0.05040
25 -0.00138 -0.00566 -0.00030 0.00124 0.02185 0.11819
26 0.00272 -0.00083 0.00885 0.00062 -0.01402 -0.08897
27 0.00072 -0.00210 0.00293 0.00071 0.00537 0.03685
28 -0.00266 0.09119 -0.02501 -0.00314 -0.00926 0.00418
29 0.00514 -0.13147 0.03011 0.00028 -0.00010 -0.02386
30 -0.00268 0.06158 -0.01506 -0.00177 -0.00674 0.00187
31 0.00515 -0.07718 0.02432 0.00051 0.00164 -0.00269
32 -0.00039 -0.03339 -0.03233 -0.00445 0.00291 0.03110
33 0.00648 -0.05739 0.01104 -0.00549 0.00002 -0.00187
34 0.03548 -0.00618 0.00469 0.03569 0.13523 -0.02022
35 0.08225 0.02064 0.00703 -0.00365 -0.01812 0.01128
36 -0.01999 0.00519 0.00088 0.04062 0.15499 -0.02373
37 0.01934 -0.00098 0.00105 -0.01160 -0.04489 0.00857
38 -0.03709 0.00623 -0.00391 0.01145 0.04602 -0.00847
39 0.04827 -0.01029 0.00416 -0.02029 -0.07814 0.01304
40 -0.04875 0.00085 -0.00472 -0.01848 -0.07091 0.00922
41 -0.03112 -0.00530 -0.00258 -0.00833 -0.03156 0.00194
42 -0.02977 -0.00201 -0.00275 -0.01461 -0.05892 0.00894
43 0.07673 -0.09167 0.08709 0.04697 -0.00882 0.00089
44 -0.02204 0.00160 0.08969 -0.01907 0.00116 -0.00263
45 0.03981 -0.09338 0.11874 0.03380 -0.01208 0.01642
43 44 45
Frequency 1877.63 3217.40 3232.48
1 -0.00112 -0.00009 0.00028
2 -0.00188 0.00011 0.00021
3 -0.00284 -0.00025 0.00051
4 -0.00062 -0.00065 -0.00004
5 -0.00917 -0.00158 -0.00023
6 0.00723 -0.00093 0.00007
7 0.00173 0.00043 -0.00010
8 0.01234 0.00119 -0.00033
9 -0.00150 0.00043 -0.00015
10 -0.00199 0.00093 0.00084
11 -0.12104 0.00173 -0.00129
12 -0.00752 0.00187 0.00010
13 -0.02164 0.00668 0.00243
14 0.02075 -0.08117 0.00532
15 -0.01457 -0.01764 0.00346
16 0.01635 -0.01068 -0.06121
17 -0.02196 0.00064 -0.02259
18 0.00859 -0.00788 -0.05138
19 0.00899 0.07545 0.68256
20 0.01278 0.03084 0.29797
21 0.00555 0.06366 0.58531
22 0.02709 0.00111 -0.00079
23 -0.00827 -0.00043 0.00154
24 0.01076 0.00059 0.00032
25 -0.02234 -0.00109 0.00047
26 0.01282 0.00085 -0.00041
27 -0.00751 -0.00040 0.00019
28 0.07015 0.00008 -0.00003
29 -0.09732 0.00013 0.00019
30 0.04507 0.00039 -0.00003
31 -0.06460 -0.00014 0.00045
32 0.20425 -0.00191 0.00032
33 -0.03692 -0.00028 0.00028
34 0.00013 0.00064 -0.00015
35 -0.00919 -0.00008 0.00012
36 0.00764 0.00080 -0.00024
37 -0.00304 -0.00024 0.00021
38 0.00702 0.00043 -0.00014
39 -0.00943 -0.00055 0.00015
40 0.00296 -0.00020 0.00012
41 0.00115 -0.00016 0.00010
42 0.00114 -0.00014 0.00028
43 0.04439 -0.02939 0.00163
44 0.01899 0.91855 -0.10705
45 0.04183 0.22770 -0.02752
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -109.854 || 0.236 -0.036 0.202
2 -80.709 || 0.099 0.058 0.110
3 -67.383 || 0.062 0.209 0.195
4 -31.293 || 0.092 -0.089 0.037
5 -13.101 || -0.025 -0.054 0.081
6 58.702 || 0.192 -0.022 -0.030
7 62.838 || -0.129 -0.044 -0.123
8 72.641 || 0.073 0.124 -0.212
9 85.786 || -0.091 -0.124 0.221
10 111.053 || 0.287 -0.486 0.106
11 151.962 || -0.006 -0.102 0.126
12 216.039 || 0.173 0.074 0.260
13 240.336 || 0.074 -0.025 0.225
14 324.172 || 0.030 0.056 -0.113
15 360.051 || 0.027 -0.127 0.145
16 409.473 || -0.168 0.107 -0.187
17 463.219 || 0.110 0.376 0.050
18 484.123 || 0.345 0.417 0.224
19 502.924 || 0.204 -0.117 0.393
20 598.373 || 0.524 0.523 -0.023
21 614.401 || 0.757 0.470 0.509
22 651.877 || 0.235 0.523 0.226
23 734.255 || 0.095 0.542 -0.640
24 764.207 || 0.099 -0.295 0.410
25 783.799 || -0.166 -0.265 -0.010
26 793.747 || -0.328 0.938 0.238
27 834.609 || -0.195 -0.595 0.576
28 850.533 || 0.134 0.460 0.632
29 923.539 || -0.405 1.039 -1.039
30 978.446 || 0.696 0.096 0.446
31 998.681 || -0.506 -0.278 0.132
32 1071.915 || 0.489 0.457 0.515
33 1154.193 || 0.114 -0.136 0.198
34 1181.186 || 0.186 -0.076 -0.004
35 1362.106 || -0.562 0.272 -0.270
36 1389.482 || 0.360 3.216 -1.300
37 1411.607 || 1.232 -0.563 1.224
38 1455.277 || 0.331 0.520 0.136
39 1605.656 || 0.019 0.206 0.326
40 1655.053 || -0.125 -2.266 -0.535
41 1672.427 || 1.019 0.420 1.933
42 1811.450 || -2.099 1.422 -0.916
43 1877.631 || -0.149 1.272 -0.332
44 3217.395 || -0.807 0.885 -0.426
45 3232.483 || 1.223 -0.524 0.712
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -109.854 || 0.004234 0.098 4.128 0.858
2 -80.709 || 0.001098 0.025 1.070 0.222
3 -67.383 || 0.003715 0.086 3.622 0.752
4 -31.293 || 0.000768 0.018 0.749 0.156
5 -13.101 || 0.000437 0.010 0.426 0.088
6 58.702 || 0.001665 0.038 1.623 0.337
7 62.838 || 0.001453 0.034 1.416 0.294
8 72.641 || 0.002845 0.066 2.773 0.576
9 85.786 || 0.003149 0.073 3.070 0.638
10 111.053 || 0.014283 0.330 13.924 2.893
11 151.962 || 0.001144 0.026 1.115 0.232
12 216.039 || 0.004470 0.103 4.357 0.905
13 240.336 || 0.002469 0.057 2.407 0.500
14 324.172 || 0.000734 0.017 0.716 0.149
15 360.051 || 0.001640 0.038 1.599 0.332
16 409.473 || 0.003222 0.074 3.141 0.653
17 463.219 || 0.006763 0.156 6.593 1.370
18 484.123 || 0.014858 0.343 14.484 3.009
19 502.924 || 0.009101 0.210 8.872 1.843
20 598.373 || 0.023751 0.548 23.154 4.811
21 614.401 || 0.045682 1.054 44.533 9.252
22 651.877 || 0.016473 0.380 16.059 3.336
23 734.255 || 0.030903 0.713 30.125 6.259
24 764.207 || 0.011506 0.265 11.216 2.330
25 783.799 || 0.004242 0.098 4.136 0.859
26 793.747 || 0.045214 1.043 44.077 9.158
27 834.609 || 0.031358 0.723 30.570 6.351
28 850.533 || 0.027280 0.629 26.594 5.525
29 923.539 || 0.100707 2.323 98.175 20.397
30 978.446 || 0.030045 0.693 29.290 6.085
31 998.681 || 0.015228 0.351 14.845 3.084
32 1071.915 || 0.030946 0.714 30.168 6.268
33 1154.193 || 0.003056 0.071 2.980 0.619
34 1181.186 || 0.001746 0.040 1.702 0.354
35 1362.106 || 0.020049 0.463 19.544 4.061
36 1389.482 || 0.527246 12.164 513.986 106.789
37 1411.607 || 0.144460 3.333 140.827 29.259
38 1455.277 || 0.017282 0.399 16.848 3.500
39 1605.656 || 0.006454 0.149 6.292 1.307
40 1655.053 || 0.235620 5.436 229.694 47.723
41 1672.427 || 0.214635 4.952 209.237 43.472
42 1811.450 || 0.315128 7.270 307.203 63.827
43 1877.631 || 0.075902 1.751 73.993 15.373
44 3217.395 || 0.070061 1.616 68.299 14.190
45 3232.483 || 0.098744 2.278 96.261 20.000
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:4.8020D-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 9.66591D+00
2 7.39285D+00 1.47130D+01
3 1.46230D+01 1.23161D+01 2.99739D+01
4 -1.13845D+01 -4.85293D+00 -1.14786D+01 2.58121D+01
5 -5.17522D+00 -1.30358D+01 -9.10422D+00 9.45580D+00 6.12737D+01
6 -1.13409D+01 -7.96966D+00 -2.74828D+01 1.57153D+01 8.26939D+00 4.70480D+01
7 6.82409D-01 -3.27787D+00 -1.39082D+00 -6.77763D+00 -4.06424D+00 -1.63759D+00 4.21713D+00
8 -2.33046D+00 -3.70567D+00 -3.60497D+00 -4.98873D+00 -3.65262D+01 -1.76586D+00 6.78487D+00 4.23497D+01
9 -1.67369D+00 -5.58652D+00 -3.28364D-01 -1.20644D+00 -2.24814D-01 -8.05481D+00 3.01547D+00 3.37345D+00 7.47698D+00
10 8.38788D-03 3.08483D-01 -2.94388D+00 -6.41398D+00 3.95941D-01 -1.10202D+00 1.57596D+00 -2.04368D-01 -1.41143D-01 1.76536D+01
11 -6.31400D-02 1.66659D+00 2.10954D-01 1.35919D+00 -6.36754D+00 -2.88492D-01 -2.63982D-01 -5.75659D+00 2.39238D+00 1.65675D+00
12 -3.02145D+00 5.53998D-01 -4.58419D+00 -3.35059D-01 1.27807D+00 -9.28087D+00 -1.32719D-02 1.58338D+00 1.00053D+00 1.28738D+01
13 1.16998D-01 -3.39516D-01 -3.78317D-01 -1.03033D+00 8.24527D-01 -7.08591D-01 3.09964D-02 8.48016D-03 -5.55702D-02 -8.14391D+00
14 -9.29314D-03 -3.67766D-01 2.42478D-01 8.74399D-01 1.75556D+00 1.70987D+00 7.01499D-02 -1.54417D-01 4.95712D-02 -4.69471D+00
15 -6.94373D-02 -9.54922D-02 -2.30891D-01 -1.65512D+00 3.37244D-01 -1.12995D+00 -2.01394D-01 -4.78909D-01 -3.27969D-01 -4.66657D+00
16 6.14395D-02 2.53109D-01 1.26913D-01 -4.20853D-02 -1.22452D+00 -5.71143D-01 1.17363D-01 7.53527D-01 1.02872D-01 -2.73143D+00
17 7.60823D-02 6.26087D-02 -8.34832D-02 -5.38906D-01 -1.25172D-01 -1.78496D-01 3.39454D-02 7.68704D-02 1.39561D-02 3.87178D-01
18 2.14584D-01 3.29439D-01 3.79404D-01 -3.31457D-01 -1.27316D+00 -6.91379D-01 1.34694D-01 6.68298D-01 1.33066D-01 -2.73028D+00
19 2.23461D-01 5.92150D-01 5.51353D-01 5.08188D-02 -5.20561D-01 8.16492D-02 -2.49826D-02 -4.61338D-01 -6.15260D-02 8.38607D-01
20 7.93071D-02 1.74154D-01 2.10963D-01 5.20556D-02 1.18797D-02 6.05952D-02 -6.02717D-03 5.69062D-02 -3.15098D-02 9.60654D-01
21 2.44274D-01 2.24325D-01 4.34752D-01 -3.63486D-02 -2.35190D-01 9.68975D-02 7.21110D-02 1.37851D-01 -4.28278D-02 -1.05205D+00
22 3.33834D-02 -2.82931D-01 9.29788D-02 1.78709D-01 9.06029D-01 -3.97354D-01 -1.41407D-01 -5.93104D-01 1.44587D-02 1.00570D+00
23 -1.58397D-03 7.81456D-02 1.30304D-02 -4.80037D-02 6.20255D-02 -5.24339D-01 1.18928D-02 -6.76087D-03 2.36288D-02 9.51379D-01
24 -7.83237D-03 -1.02288D-01 -7.54852D-02 -3.69581D-01 4.47598D-01 -1.64900D-01 2.17197D-02 -3.75872D-01 7.69096D-03 1.04409D+00
25 -2.66727D-02 1.22407D-01 -1.14576D-01 1.33517D-01 -3.61882D-01 3.57062D-01 4.40350D-02 1.98684D-01 -5.57514D-02 -5.74055D-01
26 4.70961D-03 -5.70046D-02 1.70822D-02 -6.96894D-02 8.84231D-02 2.77658D-02 2.78094D-03 -2.95774D-02 1.90982D-02 -1.47866D-01
27 -2.02176D-02 5.75035D-02 -1.31375D-02 2.62185D-01 -1.91209D-01 1.41623D-01 -1.16625D-02 1.17253D-01 -3.56643D-03 -5.25427D-01
28 -2.72371D-01 1.00687D-02 -3.53396D-01 1.06371D+00 -6.46134D-01 7.02985D-01 -1.31262D-01 2.13729D-01 -2.46160D-02 -1.04325D+00
29 3.35872D-02 4.90085D-02 1.52207D-01 -1.18763D-01 2.04508D-01 -5.19315D-01 -4.11654D-02 -4.44342D-01 5.62149D-02 8.98089D-01
30 -2.87887D-02 -2.21016D-02 -1.60746D-01 -2.98467D-01 5.21893D-03 5.49518D-01 9.90077D-02 -1.22178D-02 -7.28466D-03 -2.58828D-01
31 2.90988D-01 1.10061D-01 2.62678D-01 -7.47249D-01 1.12908D+00 -3.83362D-01 1.93798D-01 -5.01617D-02 -1.43312D-01 -1.21897D+00
32 -1.68896D-01 -2.45177D-02 -6.07835D-01 -5.02804D-01 -4.13265D+00 2.06444D+00 4.72944D-01 8.29764D-01 1.61272D-01 1.34134D-01
33 1.26755D-01 1.80687D-02 -2.63441D-01 1.43234D-01 1.82075D+00 9.28510D-01 -1.23790D-01 4.85594D-01 -4.13129D-01 -3.12985D-01
34 -1.95573D-01 -1.14202D-01 -7.86564D-02 -9.42137D-02 7.91213D-02 3.19268D-01 -5.70438D-02 -6.88179D-02 -4.19016D-02 2.65636D-02
35 -6.79315D-02 1.17868D-01 -2.00658D-01 5.06043D-01 -5.27660D-01 3.91383D-01 -7.05631D-02 2.86760D-01 -9.62545D-02 -2.63759D-01
36 -2.66214D-01 -2.87605D-01 1.54563D-02 4.01428D-01 1.68949D-01 2.44996D-02 -1.52798D-01 -3.46219D-01 1.54464D-02 3.71743D-01
37 1.00442D-01 3.94556D-02 8.30989D-02 4.67428D-02 -8.73139D-02 -7.09082D-02 1.86786D-02 -4.04696D-03 2.08319D-02 -4.44349D-02
38 -6.70227D-02 -1.28850D-01 3.24556D-02 -1.26448D-01 2.58348D-01 -4.62293D-02 -2.98269D-02 -2.07825D-01 6.79831D-03 2.15114D-01
39 8.91819D-02 1.33935D-01 -8.93034D-02 7.04333D-02 -3.50103D-03 1.14438D-01 2.70038D-02 9.16257D-02 5.18621D-03 -2.94432D-01
40 9.79933D-02 3.67619D-02 9.85525D-02 -4.51432D-02 -2.17705D-03 -2.31809D-01 3.23971D-02 1.40578D-02 4.94526D-02 -3.53441D-02
41 7.38570D-02 -5.42627D-03 1.39740D-01 -5.70380D-02 6.20828D-02 -1.77647D-01 1.48783D-03 -8.93224D-02 9.81330D-03 1.29097D-01
42 1.41467D-01 8.37024D-02 1.91442D-01 -1.56019D-01 -1.09568D-01 -2.33796D-01 2.59073D-02 3.39533D-02 4.62027D-02 -4.50095D-02
43 2.07447D-01 5.33798D-01 5.64700D-01 2.57181D-02 -1.19340D+00 1.23644D-01 -7.42529D-02 2.94484D-01 1.64818D-01 2.10188D-01
44 -2.89199D-01 -1.63520D-01 -7.33927D-01 -5.06298D-01 -9.39924D-01 -5.89051D-01 5.69939D-01 1.20210D+00 5.96067D-01 -3.48157D-01
45 2.09638D-01 2.97084D-01 5.23315D-01 -3.85578D-01 -1.86743D+00 -2.95440D-01 2.51514D-01 1.23627D+00 -1.53851D-02 -1.01888D+00
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 6.45253D+01
12 2.83084D+00 3.24923D+01
13 -1.36242D+00 -5.94916D+00 3.73797D+01
14 -1.00306D+01 -4.79980D+00 -1.35651D+01 6.09354D+01
15 -7.08228D-01 -1.17012D+01 1.79476D+01 3.56457D+00 2.78764D+01
16 -3.65294D-01 -2.28762D+00 -2.27034D+01 1.50358D+01 -9.26151D+00 5.04630D+01
17 2.50605D+00 7.89236D-01 1.30792D+01 -2.18384D+01 4.61966D+00 -1.10531D+01 4.47694D+01
18 -3.59706D-01 -1.79496D+00 -9.47060D+00 6.32213D+00 -9.51042D+00 2.61470D+01 3.86060D+00 3.03650D+01
19 2.01694D-02 -1.65462D+00 -3.15038D+00 -2.38950D+00 -3.60798D+00 -5.89619D+01 -1.77492D+01 -4.02731D+01 2.06717D+02
20 -6.98555D-01 2.69468D-02 4.46456D+00 2.38899D+00 3.65281D+00 -1.85619D+01 -2.28193D+01 -1.86368D+01 6.57227D+01 8.08151D+01
21 -1.30057D+00 1.25837D+00 -1.80817D+00 -1.17030D+00 -6.12578D-01 -3.97621D+01 -1.72631D+01 -4.42583D+01 1.50949D+02 6.75825D+01
22 -1.10953D-01 5.48922D-01 -1.17097D+00 2.15129D+00 3.64900D-01 -5.51589D+00 -1.82228D+00 -1.57315D+00 4.16200D-01 -5.70025D+00
23 -1.74828D+00 -4.63214D-01 2.74072D+00 -1.85928D+00 1.42997D+00 -1.82163D+00 -1.11527D+01 -3.34430D+00 6.89396D-01 -2.30205D+00
24 -9.66757D-01 -2.21422D-01 5.24374D-01 1.54588D+00 1.13173D+00 -1.01075D+00 -3.15049D+00 -9.10304D+00 -9.63138D-02 -5.20563D+00
25 3.84303D-01 -4.25975D-01 9.36511D-01 -2.15627D-01 1.41400D-01 -1.29617D+00 3.14700D+00 8.50959D-02 -4.06445D-02 -3.51857D-02
26 3.32918D-01 1.77809D-01 -8.82852D-01 -2.84664D-01 -6.39816D-01 3.98822D+00 -4.00295D+00 4.40234D-01 1.20665D-01 8.68384D-01
27 1.34027D-01 -1.91508D-01 2.02332D-01 -5.27827D-01 1.18667D-01 1.06389D-01 1.48899D-01 1.79480D+00 3.26848D-01 6.20611D-01
28 1.50749D+00 -3.34333D-01 -3.02251D-01 -2.50795D-01 -7.37140D-01 -6.05083D-01 -1.17655D+00 -2.00355D-01 3.59151D-01 -4.16198D-01
29 -3.14661D+00 5.63726D-02 9.08419D-01 -8.17675D-01 2.31359D-01 -1.20410D+00 -3.16524D-01 -1.66241D+00 -2.12610D-01 -1.38640D+00
30 8.02253D-01 2.46460D-01 -2.80260D-01 -3.33007D-01 -8.40212D-01 -1.15266D+00 -1.61428D+00 4.91922D-01 -2.86430D-02 -5.47537D-01
31 -1.08534D+00 9.27968D-01 -3.74466D-01 2.84782D-01 -4.93099D-01 -6.08239D-01 2.54774D-01 -6.10546D-01 5.19156D-01 4.35756D-01
32 -4.16707D+01 -2.90907D+00 -3.33914D+00 -1.11915D+00 -3.17271D+00 5.51546D-01 -1.73326D+00 5.41903D-01 8.85292D-01 1.22153D-01
33 -2.99717D+00 -5.49926D+00 -3.36444D-01 -1.86146D+00 1.04535D-01 -7.27912D-01 1.86253D-01 -8.90197D-02 1.00884D-01 -2.22599D-01
34 6.24689D-02 -1.89879D-01 1.89392D-01 2.88436D-01 1.19221D-01 -8.88872D-02 2.42914D-01 -2.47971D-01 3.07993D-01 9.58927D-03
35 1.37076D+00 6.16584D-01 -5.99394D-01 2.88253D-01 -3.57113D-01 -8.71121D-02 -2.54789D-01 3.43183D-01 1.12654D-01 8.99702D-02
36 5.37682D-01 1.00761D+00 -3.54332D-01 3.52507D-01 1.17218D-01 9.25237D-03 -1.20557D-01 -3.11343D-01 4.03639D-01 1.43759D-01
37 1.32062D-02 6.97574D-03 -1.41478D-01 -3.79693D-02 -4.87910D-02 -1.05797D-03 -3.50510D-03 3.47458D-02 1.75512D-02 1.19881D-01
38 -2.09632D-01 -1.60655D-01 1.66269D-01 -4.19193D-02 4.36216D-02 2.55490D-02 1.00010D-01 1.95768D-02 2.26064D-01 5.15147D-02
39 3.16992D-01 -2.21638D-01 -1.00397D-01 -9.67876D-02 -1.13565D-01 -6.29891D-03 -1.22964D-01 7.00215D-02 -4.10569D-01 -1.69252D-01
40 -1.82388D-01 -2.85096D-02 -3.31452D-02 -9.76174D-02 4.29655D-03 3.88822D-02 -7.96843D-02 -9.85106D-02 -2.18512D-01 -1.62968D-01
41 -2.58871D-01 -8.50063D-02 -1.27377D-01 1.34912D-02 7.73643D-03 -1.01543D-01 3.06553D-02 -1.57222D-01 2.83581D-01 -7.43586D-02
42 -4.39918D-01 -1.64670D-01 -9.10342D-03 -3.37281D-02 -2.35636D-02 5.62571D-02 6.31790D-02 -1.62832D-03 1.08345D-01 1.50097D-01
43 -5.70219D+00 -2.45935D+00 -1.35050D+01 2.79575D+00 -8.57804D-01 6.07887D-01 7.35013D+00 1.06007D+00 -9.17211D-01 -1.00098D+00
44 1.49864D-01 1.78861D-01 4.68535D+00 -9.38783D+01 -1.95278D+01 -8.96857D-02 -3.11041D+00 -1.56615D+00 -2.51281D+00 -2.69790D-01
45 -5.21708D+00 -5.00187D-01 -1.27498D+00 -2.03730D+01 -1.76767D+01 -7.66589D-02 2.11298D+00 2.78499D+00 2.40298D+00 7.76104D-01
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 1.53979D+02
22 -1.22889D+00 5.43872D+01
23 -1.56197D-01 -2.35758D+01 4.85446D+01
24 -1.88323D-02 1.41269D+01 -3.36609D+00 2.20566D+01
25 2.22795D-01 -3.49097D+01 2.33756D+01 -9.87369D+00 3.45819D+01
26 5.99776D-02 2.22117D+01 -2.26305D+01 5.93700D+00 -2.32937D+01 2.18039D+01
27 -1.52517D-01 -1.00263D+01 6.51180D+00 -8.00341D+00 1.06688D+01 -6.00786D+00 5.63045D+00
28 -7.85598D-01 -3.77829D+00 -2.52022D+00 -4.94872D-01 -4.89867D+00 1.44707D+00 -2.81152D+00 3.60495D+01
29 4.88341D-01 -9.99856D-01 -6.99881D+00 -4.40800D-01 6.34155D-01 1.56133D+00 4.35836D-01 -1.24483D+01 5.00807D+01
30 -2.97852D-01 1.53501D+00 -3.20652D-01 -4.85069D+00 -3.21695D+00 8.50640D-01 -3.42508D-01 1.31922D+01 -1.27939D+01 1.86681D+01
31 -5.14689D-01 -3.98374D+00 -5.95756D-01 -2.21850D+00 4.59118D-01 2.42789D-01 8.55744D-02 -1.71430D+01 1.70386D+01 -7.44944D+00
32 -5.39276D-01 1.27813D+00 9.04956D-01 1.60669D+00 -4.73940D-01 -1.64299D-02 -2.35683D-01 1.79417D+01 -2.66492D+01 1.08059D+01
33 -2.45207D-02 -1.63203D+00 -4.41758D-01 -4.97549D-01 3.47351D-01 5.59150D-02 1.37718D-01 -7.42268D+00 1.14140D+01 -7.49225D+00
34 -3.98657D-01 2.25227D-01 -2.49853D+00 9.54953D-01 3.43627D-02 7.54414D-01 -2.25146D-01 -7.94388D+00 -1.10878D+00 3.17391D-01
35 2.03978D-01 -2.17980D+00 2.24173D-01 -1.54245D+00 9.16758D-01 -8.70291D-01 5.72256D-01 -8.39928D-01 -7.15218D+00 -8.15376D-02
36 -6.09335D-01 4.54468D-01 -1.40112D+00 9.69273D-01 -8.01449D-02 7.29122D-01 -4.06186D-01 1.65033D+00 -1.37741D-01 -4.74569D+00
37 2.00959D-01 -6.76650D-01 4.67731D-01 -3.13072D-01 1.91507D-01 -6.15131D-01 2.95004D-01 1.49874D+00 4.98461D-01 -5.88868D-01
38 -1.71850D-01 4.59453D-01 -3.67010D-01 4.21634D-01 -3.56014D-01 1.02054D-01 -7.27790D-02 8.73593D-01 -2.54952D+00 3.63467D+00
39 1.76933D-01 -6.59864D-01 3.83657D-01 -4.51619D-01 1.83241D-01 -4.14487D-01 2.26989D-01 -9.64095D-01 3.52961D+00 -1.83924D+00
40 1.06851D-01 -2.28219D-01 2.01081D-02 -4.91544D-02 6.91428D-02 -2.04716D-01 7.86032D-02 -1.37439D+00 -3.35204D+00 -1.14557D+00
41 1.37227D-01 3.05227D-01 -4.86844D-01 4.56625D-01 -5.82894D-02 1.24947D-01 -8.53011D-02 -3.73859D+00 -2.18260D+00 -1.34857D+00
42 2.80605D-01 -4.15581D-01 4.20024D-01 -1.08412D-01 2.37883D-01 -2.97274D-01 1.66795D-01 -1.23161D+00 -1.02653D+00 9.75796D-01
43 3.09984D+00 -9.56879D-02 -6.56425D-01 -2.67130D+00 -4.58581D-01 6.80159D-01 4.22143D-01 4.43648D-01 -8.07718D-01 1.28519D-01
44 -2.00733D-01 2.04343D+00 -1.04158D+00 5.05879D-01 -1.51882D+00 1.02859D+00 -4.88635D-01 1.76644D-01 -4.40769D-01 3.89934D-01
45 -3.17703D+00 -1.32150D+00 4.93813D-01 2.02136D+00 -9.60705D-02 2.04844D-01 -4.12563D-01 -3.44828D-01 4.48477D-01 -6.15283D-02
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 2.19339D+01
32 -1.75229D+01 7.84966D+01
33 1.02617D+01 -9.96570D+00 1.38520D+01
34 1.04866D+00 1.12667D+00 -2.40169D-01 4.44052D+01
35 1.08273D+00 -3.90845D+00 1.16961D+00 5.98378D+00 4.01147D+01
36 -1.21996D+00 1.21206D+00 -8.65341D-01 2.43365D+01 -9.32677D+00 4.88398D+01
37 2.16437D-01 -2.28271D-01 2.05431D-01 -1.23048D+01 4.37948D+00 -1.04659D+01 1.23887D+01
38 -6.26146D-01 -1.91365D-01 2.31053D-01 5.17061D+00 -1.57596D+01 1.34790D+01 -5.46324D+00 1.45880D+01
39 7.47683D-01 2.57310D-02 1.94253D-01 -1.00532D+01 1.20258D+01 -2.51545D+01 1.48143D+01 -1.50689D+01 2.83064D+01
40 -4.14264D-01 3.43075D-01 -1.66182D-01 -2.34745D+01 -8.80986D+00 -1.32048D+01 -1.95348D+00 1.38964D-01 -4.49447D+00 2.56612D+01
41 -3.56879D-01 3.52833D-01 -1.22204D-01 -1.00095D+01 -1.26409D+01 -5.71221D+00 1.45538D+00 2.81433D+00 7.68116D-01 1.12722D+01
42 2.64423D-01 4.38652D-01 6.53321D-02 -1.31789D+01 -4.11216D+00 -1.66689D+01 -4.78326D+00 -1.03347D+00 -3.01609D+00 1.80676D+01
43 1.97099D-01 3.09340D-01 -7.03668D-01 5.06898D-01 2.08686D-01 5.28213D-01 -7.34071D-02 1.43354D-01 -2.75713D-01 -2.91925D-01
44 -3.59612D-01 -2.33076D+00 -9.37474D-01 9.02587D-01 -1.06833D-01 1.14319D+00 -2.91674D-01 5.84058D-01 -8.47330D-01 -2.82103D-01
45 2.00004D-01 -1.33225D-01 -4.04326D-01 -3.86600D-02 -3.23178D-02 -2.11328D-01 -4.81900D-02 -7.41583D-02 -1.08722D-02 1.22417D-01
41 42 43 44 45
----- ----- ----- ----- -----
41 1.12089D+01
42 5.69000D+00 1.77012D+01
43 -1.09207D-01 -1.74798D-01 4.35807D+01
44 -2.89461D-01 -2.53147D-01 -1.28226D+01 3.42075D+02
45 1.42022D-01 4.70930D-02 1.06677D+01 7.73290D+01 5.22859D+01
center of mass
--------------
x = -0.01939099 y = -0.03931725 z = -0.03073702
moments of inertia (a.u.)
------------------
3427.570027572726 283.277810488715 -631.167076615195
283.277810488715 1644.664234808662 825.969975785204
-631.167076615195 825.969975785204 3409.230787621862
Rotational Constants
--------------------
A= 0.050030 cm-1 ( 0.071980 K)
B= 0.019066 cm-1 ( 0.027431 K)
C= 0.014609 cm-1 ( 0.021019 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 52.886 kcal/mol ( 0.084279 au)
Thermal correction to Energy = 59.590 kcal/mol ( 0.094963 au)
Thermal correction to Enthalpy = 60.182 kcal/mol ( 0.095906 au)
Total Entropy = 106.170 cal/mol-K
- Translational = 41.484 cal/mol-K (mol. weight = 181.9963)
- Rotational = 31.113 cal/mol-K (symmetry # = 1)
- Vibrational = 33.573 cal/mol-K
Cv (constant volume heat capacity) = 37.383 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 31.424 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -0.00 0.00 0.00 0.00 0.00 0.00
1 0.00800 0.06846 -0.07656 0.06105 -0.02545 -0.04963
2 -0.00792 -0.01988 0.04395 0.08882 0.03054 -0.03060
3 0.00484 -0.01568 0.04491 0.04431 0.00939 0.08764
4 -0.00454 0.03647 -0.08029 0.06109 0.01105 -0.01971
5 0.00165 -0.00706 0.03936 0.06161 0.03879 -0.03113
6 0.00633 -0.00549 0.04946 0.05930 -0.01486 0.07178
7 -0.03294 0.02696 -0.09512 0.07353 0.03740 -0.00944
8 0.00642 -0.00454 0.04046 0.05596 0.03740 -0.03194
9 0.00980 -0.01189 0.06269 0.08707 -0.04312 0.06295
10 0.01656 0.00626 -0.06549 0.04450 0.02482 0.00670
11 0.00778 0.00672 0.03154 0.03282 0.05196 -0.03069
12 0.00369 0.01630 0.03793 0.04222 -0.00924 0.06271
13 0.00488 -0.02871 -0.06845 0.04351 0.06346 0.03930
14 0.02560 0.02217 0.03036 -0.00066 0.05538 -0.03286
15 0.00502 0.03794 0.04092 0.05862 -0.04269 0.03683
16 0.02479 -0.03952 -0.05628 0.03134 0.06061 0.04806
17 0.04694 0.03132 0.03715 -0.02162 0.04618 -0.03676
18 0.00244 0.07649 0.02814 0.04600 -0.05336 0.01188
19 0.01675 -0.06163 -0.05851 0.03105 0.08545 0.06870
20 0.06369 0.04202 0.03939 -0.04526 0.04396 -0.03933
21 0.00333 0.09694 0.02961 0.05839 -0.08132 -0.01099
22 0.05871 -0.01950 -0.03945 0.01818 0.02139 0.02788
23 0.05160 0.02691 0.04424 -0.01312 0.03509 -0.03851
24 -0.00176 0.09649 0.01103 0.01525 -0.03058 0.01116
25 0.07534 -0.02562 -0.02958 0.00859 0.01642 0.03254
26 0.07298 0.03409 0.05278 -0.03007 0.02307 -0.04269
27 -0.00394 0.13292 -0.00009 0.00554 -0.04325 -0.01354
28 0.07130 0.00463 -0.03489 0.01657 -0.00812 0.00513
29 0.02344 0.01373 0.03625 0.01682 0.04565 -0.03351
30 -0.00315 0.06321 0.00887 -0.00435 0.01428 0.04810
31 0.04805 0.01478 -0.04884 0.03029 -0.00259 -0.00284
32 0.00692 0.00547 0.03204 0.03546 0.05108 -0.03066
33 -0.00019 0.02938 0.02264 0.01261 0.01674 0.06702
34 0.10290 -0.00140 -0.01670 -0.00055 -0.02257 0.00888
35 0.00977 0.01566 0.02509 0.01435 0.06258 -0.02993
36 -0.00696 0.06153 -0.00490 -0.03693 0.05348 0.06592
37 0.11626 -0.02841 -0.00654 -0.01260 -0.00679 0.03280
38 0.01914 0.02830 0.02051 -0.01248 0.07078 -0.03043
39 -0.00866 0.08339 -0.01302 -0.04610 0.04980 0.05279
40 0.11279 0.02165 -0.01354 -0.00100 -0.04941 -0.01273
41 -0.00994 0.00420 0.02145 0.03986 0.06680 -0.02674
42 -0.00806 0.03803 -0.00688 -0.05183 0.08639 0.09255
43 -0.02028 -0.04109 -0.08119 0.05377 0.09034 0.05201
44 0.02398 0.02484 0.02690 -0.00593 0.06085 -0.03209
45 0.00813 0.02517 0.05339 0.08184 -0.06143 0.03548
7 8 9 10 11 12
P.Frequency 24.78 54.58 70.27 98.23 147.63 213.52
1 -0.06455 -0.02430 0.12182 -0.09931 0.01244 0.00437
2 -0.04773 -0.02383 -0.02249 0.07666 0.07186 0.07501
3 0.05455 0.00282 -0.05381 -0.00170 -0.02884 -0.04475
4 -0.02622 -0.01321 -0.00956 -0.02759 -0.00030 -0.00325
5 -0.01278 -0.00632 0.00040 0.02140 0.04004 -0.01267
6 0.01459 -0.01164 0.00392 -0.00969 -0.00714 0.00013
7 -0.03225 -0.02870 -0.17063 -0.01165 -0.00068 0.04207
8 -0.00746 -0.00234 0.02162 0.01439 0.03781 -0.02639
9 -0.02931 -0.02718 0.07233 0.03683 0.02821 0.08501
10 0.02487 0.01678 0.02696 0.03403 -0.00950 -0.04203
11 0.02140 0.00961 -0.00005 -0.03116 0.01723 -0.05106
12 0.02007 -0.01013 -0.00881 -0.07296 -0.01517 -0.01630
13 0.07439 0.02892 0.03838 -0.00365 0.02996 -0.02824
14 0.03467 0.01811 -0.00348 -0.04831 0.01788 0.00577
15 -0.03429 -0.02758 -0.01883 -0.03085 -0.05276 -0.05343
16 0.07049 0.01769 0.03561 -0.01459 0.02364 0.02919
17 0.02506 0.01680 -0.00968 -0.03533 0.00580 0.05950
18 -0.03703 -0.00259 -0.02120 0.01314 -0.06118 -0.08834
19 0.10392 0.01617 0.04311 -0.05877 0.05490 0.05743
20 0.03318 0.02554 -0.01251 -0.02614 0.00147 0.11141
21 -0.07831 -0.00623 -0.02800 0.05884 -0.09516 -0.14925
22 0.01769 0.00324 0.01905 0.02932 -0.04319 0.02523
23 0.00199 0.00431 -0.01462 -0.02694 -0.01202 0.03115
24 0.02070 0.04186 -0.01064 0.01658 -0.00667 -0.00187
25 -0.01654 -0.02778 0.00961 0.00771 -0.09823 0.04976
26 -0.02817 -0.01330 -0.02515 -0.02924 -0.06259 0.07271
27 0.06765 0.10187 -0.00441 0.07379 0.05156 0.02425
28 0.01037 0.02019 0.01164 0.06293 -0.05410 0.00863
29 0.01032 0.00739 -0.00406 -0.02331 0.00704 -0.02555
30 0.02006 0.01706 -0.00689 -0.05554 0.00927 0.05297
31 0.01241 0.02207 0.02342 0.08476 -0.05599 -0.01494
32 0.02079 0.00621 0.00141 -0.03094 0.01155 -0.05249
33 0.04325 0.00927 -0.01330 -0.10811 0.01594 0.02521
34 -0.00916 0.00872 -0.01775 0.01032 0.02792 -0.01544
35 0.00418 0.00028 0.01223 0.01336 -0.02807 -0.03151
36 -0.03003 -0.01506 0.01079 0.00903 0.01814 0.01929
37 -0.09072 0.07665 -0.03377 -0.01963 0.08127 -0.05360
38 0.00631 -0.09531 0.01604 0.04790 0.00397 -0.08069
39 0.02107 -0.11077 0.02158 0.04300 0.00727 0.01264
40 0.06357 -0.07736 -0.02516 -0.00104 0.05539 -0.00989
41 -0.00614 0.09002 0.02271 0.01183 -0.09879 0.01462
42 -0.11536 0.03948 0.01429 0.02440 0.02597 -0.01747
43 0.11442 0.04316 0.04750 -0.03020 0.06497 -0.05303
44 0.04644 0.02522 -0.00232 -0.05211 0.02429 0.01466
45 -0.07526 -0.05354 -0.02075 -0.01726 -0.07706 -0.09459
13 14 15 16 17 18
P.Frequency 241.05 324.41 359.16 405.93 462.90 483.09
1 -0.03995 0.01147 0.00822 0.00435 -0.03969 0.03003
2 0.04064 -0.03224 0.02812 0.02556 0.04228 -0.00212
3 -0.01735 0.05930 -0.02023 -0.04682 -0.06802 0.00114
4 0.00964 0.03314 -0.02653 -0.03972 0.00534 -0.04540
5 0.03578 -0.00413 0.06443 -0.00126 -0.03353 0.00963
6 -0.04029 0.03130 -0.01954 -0.00917 -0.05209 0.03328
7 -0.04538 0.00259 -0.02191 0.01004 -0.01130 0.02605
8 0.04418 0.00299 0.07120 -0.01195 -0.04275 0.00260
9 -0.02940 0.02349 -0.09699 -0.00716 0.02234 -0.00109
10 0.08325 0.06996 -0.06502 -0.08324 0.07096 -0.10086
11 0.02556 0.00948 0.04135 0.00049 0.01152 0.02513
12 -0.05760 -0.00324 0.04137 0.03826 -0.00862 0.05075
13 0.05500 0.02829 -0.05118 0.05248 0.01902 0.03686
14 0.01808 0.05078 -0.01879 -0.04033 0.05097 0.04667
15 -0.03375 -0.01259 0.08269 -0.04890 0.03261 -0.08514
16 -0.03522 -0.00077 0.03565 -0.00817 -0.02001 -0.05500
17 -0.02116 0.03060 -0.00221 -0.06729 -0.00278 0.01604
18 0.08998 -0.01391 -0.04705 0.03759 0.02756 0.05999
19 -0.06578 0.00134 0.04202 0.02403 -0.08653 -0.04558
20 -0.03843 -0.01894 0.00475 -0.01839 -0.09293 0.05123
21 0.13593 0.00725 -0.05425 -0.02280 0.15291 0.03232
22 -0.02060 -0.01630 0.06543 0.02820 0.01084 -0.01042
23 -0.01304 0.02814 -0.01749 -0.05037 0.00666 0.03521
24 0.05619 -0.02103 -0.02810 0.07268 -0.06680 0.01896
25 0.05098 0.01044 0.04590 0.09478 -0.02372 -0.03826
26 0.03504 0.09973 -0.01806 0.02507 -0.00719 -0.02419
27 -0.06045 0.04681 0.04048 0.04128 0.00953 -0.04664
28 -0.04239 -0.00830 0.02973 -0.01367 0.05362 0.07105
29 -0.00637 -0.03888 -0.02302 -0.00071 -0.03578 -0.02108
30 0.08500 -0.08878 -0.01865 -0.00884 -0.07497 -0.08540
31 0.02017 0.01510 0.05504 -0.05611 -0.03843 0.07406
32 0.01500 0.00835 0.03173 0.00160 0.00797 0.01762
33 0.01525 -0.02850 0.03407 0.06564 0.16775 0.00591
34 -0.02439 -0.04512 -0.01179 -0.02495 0.03562 0.03924
35 -0.03961 -0.04811 -0.04749 0.02453 -0.01791 -0.04211
36 0.03233 -0.04524 0.00415 -0.04740 -0.02389 -0.00136
37 -0.01286 -0.00843 -0.02857 0.02542 -0.01655 -0.03376
38 -0.08256 0.02330 -0.04671 0.08836 0.00782 -0.04900
39 0.00453 -0.02469 0.01100 -0.03560 0.01608 0.03081
40 0.01304 -0.07203 -0.01980 -0.03109 -0.00814 0.00215
41 -0.04698 -0.11633 -0.05529 -0.02807 0.02054 0.00215
42 -0.01043 0.03372 0.02144 -0.00846 0.00951 0.02877
43 0.09605 0.00581 -0.08266 0.19058 -0.04808 0.16319
44 0.03018 0.04971 -0.04880 -0.01058 0.02001 0.09590
45 -0.07690 -0.01288 0.20516 -0.15295 0.14720 -0.26597
19 20 21 22 23 24
P.Frequency 503.33 597.13 612.82 651.95 733.48 764.01
1 -0.03038 0.00870 -0.01166 0.00673 -0.03376 0.02249
2 0.01313 0.00166 0.04716 -0.02701 -0.02943 0.05200
3 -0.06133 0.05203 -0.04231 -0.00320 -0.00638 -0.00782
4 -0.01600 0.05226 -0.01445 -0.02775 0.05651 -0.04866
5 -0.05049 0.03157 -0.00660 -0.00276 -0.01257 -0.01632
6 -0.02708 0.00185 -0.00579 0.00782 -0.05463 0.05180
7 0.01087 -0.02250 -0.01951 0.02042 -0.00346 -0.00404
8 -0.06794 0.05659 -0.01217 -0.01364 -0.01052 -0.02147
9 0.04369 -0.02789 -0.04504 0.02472 0.05200 -0.04977
10 -0.01340 0.03633 0.01179 0.00039 0.00628 0.04317
11 0.02390 -0.05703 -0.05102 0.02667 0.06401 -0.02899
12 0.00898 -0.03996 0.05484 -0.02957 -0.00927 0.05673
13 -0.01441 -0.07340 0.06016 0.00824 -0.04511 0.00624
14 0.04608 -0.00379 -0.03652 0.01761 0.03638 0.15455
15 0.04713 -0.03420 0.08135 -0.02714 0.05339 0.02957
16 0.04346 -0.00827 0.11200 -0.01108 -0.03281 -0.05152
17 0.08299 0.08450 0.02658 0.02492 -0.02187 0.04077
18 0.03024 0.02236 0.08043 0.05688 -0.04461 -0.01824
19 0.04936 0.00512 0.23259 -0.11827 0.16183 -0.01872
20 0.13152 0.24262 0.03469 0.05733 0.07464 -0.03122
21 0.00179 -0.07488 -0.06331 0.16952 -0.31899 -0.01659
22 0.03088 0.04042 -0.03061 0.12737 -0.04645 -0.00236
23 0.02638 0.01205 0.05465 0.02871 -0.07817 -0.09229
24 0.05785 0.07780 0.04325 -0.05140 0.08543 0.00033
25 -0.01247 0.01300 -0.03507 0.04515 0.04874 0.05259
26 -0.06894 -0.07586 0.03586 -0.05635 -0.00861 -0.03687
27 -0.04216 -0.03311 -0.01594 0.03525 -0.00488 0.01081
28 -0.00509 0.04552 0.00816 -0.01693 -0.00250 -0.03109
29 0.01830 -0.01948 0.01556 0.09750 0.04691 -0.04937
30 0.05557 -0.00162 -0.05240 -0.03900 -0.06460 -0.01282
31 0.10653 -0.06328 -0.08198 -0.12048 -0.03202 -0.02733
32 0.04068 -0.07032 -0.05130 0.02606 0.06490 -0.04276
33 -0.01735 0.06095 -0.07691 -0.05841 -0.02784 -0.06526
34 -0.05086 0.02279 0.02986 -0.01606 0.05680 -0.01596
35 0.00816 -0.01694 -0.01639 0.02277 -0.00953 -0.01564
36 -0.02009 -0.05275 -0.01702 0.02832 -0.02328 0.02045
37 0.01370 -0.00876 -0.02399 -0.03325 -0.03392 0.03667
38 0.03973 0.03772 -0.02140 -0.05397 -0.03498 0.00715
39 -0.03961 -0.00507 0.01077 -0.01519 0.01532 0.02409
40 -0.03393 -0.03208 -0.00246 0.01918 0.01896 -0.00153
41 -0.06884 -0.00941 0.00109 -0.03633 0.00967 0.03258
42 0.00058 0.00919 0.01863 0.02509 0.04109 -0.03262
43 -0.05368 -0.11698 0.07769 -0.04863 0.13554 -0.01961
44 0.04476 0.02786 -0.01681 0.00048 0.06925 0.16063
45 0.05012 -0.15718 -0.00150 0.04035 -0.05082 0.00583
25 26 27 28 29 30
P.Frequency 784.29 794.06 838.08 849.36 921.94 978.63
1 0.01401 0.03582 -0.02247 -0.00458 -0.02810 0.00009
2 -0.00919 -0.04291 -0.03984 -0.04993 -0.08780 -0.00017
3 -0.00967 -0.02596 0.00350 -0.02322 -0.02861 -0.00384
4 -0.05944 -0.15736 0.04864 -0.05179 -0.01955 -0.00764
5 0.00866 0.03739 0.01630 0.02917 0.06848 -0.00170
6 0.02338 0.04629 -0.05090 -0.01808 -0.08507 0.00132
7 0.02062 0.05990 0.00097 0.03201 0.03531 0.00140
8 -0.00269 0.00953 0.02364 0.02412 0.08302 -0.00224
9 0.00041 0.00992 0.03854 0.03488 0.06003 0.00061
10 0.00845 0.07588 -0.08236 0.03005 -0.03427 0.01606
11 0.01628 0.02247 0.02450 0.02409 -0.05927 0.00418
12 -0.01079 -0.07760 -0.00044 -0.03788 0.02513 -0.00562
13 0.02271 -0.01534 0.04499 -0.02801 0.03106 -0.06976
14 0.01917 -0.02759 0.00599 -0.02085 0.07792 -0.02790
15 -0.01812 -0.00134 -0.04089 0.04550 0.04246 0.07561
16 0.00629 0.03912 0.06872 -0.01356 0.00151 0.06737
17 -0.00946 0.01659 0.05483 -0.00742 0.01214 0.02626
18 -0.03104 -0.02062 -0.00129 0.06983 0.01583 -0.07190
19 -0.11727 0.03100 -0.13889 0.19788 0.05056 -0.28769
20 -0.10568 0.04334 -0.02612 0.12477 -0.15179 -0.20647
21 0.16319 -0.02501 0.28791 -0.24155 0.04890 0.46153
22 -0.01641 -0.05251 -0.00742 0.05518 -0.02371 -0.00705
23 -0.01198 -0.02389 -0.01622 0.03657 -0.03246 -0.00039
24 -0.00246 0.08710 0.06727 -0.07078 -0.03772 0.01968
25 0.00541 0.00182 0.01850 -0.00502 -0.00358 0.00776
26 0.00002 0.00927 -0.00458 -0.00378 0.00062 -0.00295
27 -0.00013 -0.02408 -0.00827 0.02116 0.00230 -0.00266
28 -0.00704 0.02314 -0.05783 -0.06342 0.06248 0.00017
29 0.04741 -0.01750 -0.05440 -0.03073 -0.02240 0.01233
30 0.11633 -0.05870 -0.06102 0.01491 0.04255 -0.01613
31 -0.01052 -0.00957 -0.02331 0.00367 -0.00916 -0.01034
32 -0.00030 0.01020 0.01237 0.01433 -0.08204 0.01479
33 -0.03708 0.04184 -0.02263 -0.00415 -0.01390 0.00080
34 0.12058 -0.02085 -0.00062 0.00555 -0.01403 -0.00431
35 -0.07330 0.02743 -0.05984 -0.09047 0.04816 -0.01105
36 -0.12343 0.02697 0.01455 -0.01052 0.00316 0.00424
37 -0.04586 0.00243 0.04591 0.05237 -0.01780 0.00798
38 0.02745 -0.01261 0.00256 0.02081 0.00636 -0.00258
39 0.02077 -0.00881 0.05355 0.06273 -0.03688 0.00982
40 -0.03871 0.01618 -0.02061 -0.04574 0.01569 -0.00489
41 0.00367 -0.00372 0.04281 0.03936 -0.02109 0.00189
42 0.04308 -0.00093 -0.04704 -0.05489 0.01786 -0.00750
43 -0.06704 -0.12122 -0.20092 0.17515 0.05965 0.30043
44 -0.02973 -0.06751 -0.08136 0.05117 0.09451 0.13087
45 0.16229 0.14731 0.28033 -0.21416 -0.02920 -0.51097
31 32 33 34 35 36
P.Frequency 998.66 1071.42 1154.92 1181.66 1363.20 1389.56
1 -0.00213 0.00636 0.02289 0.01049 0.00171 0.02822
2 0.00020 0.01011 0.02087 0.01054 -0.00107 0.01870
3 -0.00017 0.01229 0.04256 0.02026 0.00203 0.05501
4 0.00526 0.00687 0.01174 0.00704 -0.00222 -0.02614
5 -0.00230 -0.00506 -0.01966 -0.00183 -0.01757 0.05875
6 -0.00531 0.00661 0.03300 0.01472 0.00648 -0.07081
7 -0.00114 -0.00518 -0.01075 -0.00687 0.00188 -0.00721
8 0.00005 -0.01436 -0.02178 -0.01778 0.01674 -0.06471
9 0.00163 -0.00525 -0.01488 -0.00701 -0.00112 0.00159
10 0.00727 -0.02729 -0.10018 -0.04778 -0.03655 0.00289
11 0.00057 0.00599 0.01757 0.01356 -0.00877 -0.01272
12 0.00815 -0.02425 -0.17865 -0.07932 -0.05301 0.00976
13 0.01153 -0.01121 0.00673 0.02310 0.09245 -0.00236
14 0.01670 -0.02137 0.06869 -0.01234 0.04363 -0.00317
15 0.00139 -0.02230 0.05002 0.03464 0.09222 -0.00284
16 -0.03445 0.05815 0.01956 0.01034 0.01080 -0.00441
17 -0.05078 0.05722 -0.01807 0.05733 -0.10863 0.00602
18 -0.04842 0.08035 0.02134 0.02059 -0.03337 0.00155
19 -0.03456 0.16520 0.25417 -0.21122 -0.25534 0.00777
20 -0.06090 -0.05032 -0.42946 0.49888 0.45152 -0.01832
21 -0.04599 0.01810 -0.03491 0.05487 -0.00718 -0.00193
22 -0.01340 -0.07987 0.02059 -0.04236 0.00838 0.00408
23 0.03927 -0.13187 0.03503 -0.07616 0.01679 -0.00397
24 0.03859 -0.08396 0.02256 -0.05700 0.01304 -0.00195
25 -0.01183 0.01554 0.00084 -0.00414 -0.01324 -0.00423
26 -0.00354 0.01577 -0.00655 0.01538 0.01058 0.00142
27 -0.01559 0.01618 -0.00152 0.00620 -0.00419 -0.00072
28 0.15424 0.06244 0.00628 0.03386 -0.00115 0.00048
29 0.12190 0.07757 -0.02667 -0.01453 -0.00208 -0.01744
30 0.01693 0.01057 0.00373 0.01686 -0.00124 0.00465
31 -0.04122 0.00406 -0.01127 -0.00834 -0.00216 -0.00012
32 -0.01878 0.04033 -0.02394 -0.02076 -0.00137 0.01412
33 -0.01305 0.01429 0.01326 -0.00045 0.00362 -0.00304
34 -0.06235 -0.01315 0.00222 -0.00431 0.00779 0.06101
35 -0.06689 -0.02464 0.00469 0.00151 0.01337 0.13937
36 0.03383 0.00701 -0.00172 0.00067 -0.00370 -0.03413
37 0.05435 0.01238 -0.00276 -0.00153 0.00335 0.03406
38 0.00356 0.00033 0.00328 0.00495 -0.00650 -0.06189
39 0.04391 0.01264 -0.00474 -0.00696 0.00889 0.08126
40 -0.05696 -0.01433 0.00142 0.00349 -0.01013 -0.08361
41 -0.01616 -0.00568 -0.00018 -0.00130 -0.00676 -0.05282
42 -0.06474 -0.01299 0.00151 0.00278 -0.00626 -0.05169
43 0.10922 -0.38693 0.06082 0.52182 -0.41577 0.02094
44 -0.02215 0.03335 0.08052 -0.05197 0.11993 -0.00213
45 0.16186 -0.26896 0.04302 0.25909 -0.27419 0.00681
37 38 39 40 41 42
P.Frequency 1411.07 1455.32 1606.54 1654.46 1672.85 1811.63
1 -0.04602 -0.00734 -0.00361 0.04178 -0.01066 0.00087
2 -0.02889 0.00120 -0.00248 0.04517 -0.01112 0.00159
3 -0.09076 -0.01143 -0.00519 0.07791 -0.01837 0.00106
4 0.04506 0.01519 0.00864 -0.07211 0.01682 -0.00201
5 -0.09623 -0.00683 0.00717 -0.16722 0.03830 -0.00989
6 0.11946 0.01092 0.00934 -0.10791 0.02550 -0.00043
7 0.01096 -0.00316 -0.00034 0.01707 -0.00417 0.00118
8 0.10605 -0.01833 -0.00015 0.09387 -0.02179 0.00778
9 -0.00427 0.00383 -0.00031 0.01043 -0.00245 -0.00025
10 -0.00580 0.01318 0.00562 0.00708 -0.00053 -0.00351
11 0.00325 0.18922 -0.01348 0.01978 -0.00407 -0.02253
12 -0.01158 0.03017 0.01071 0.01195 -0.00139 -0.00535
13 -0.00229 -0.03004 -0.13436 -0.01137 0.00560 0.00944
14 -0.00781 -0.01153 0.10467 -0.00313 0.00074 -0.00800
15 -0.00604 -0.02074 -0.07752 -0.00666 0.00418 0.00214
16 -0.00737 0.02376 0.13191 0.01067 -0.00399 0.00151
17 0.02294 -0.02281 -0.13303 0.00005 0.00263 -0.00186
18 0.00314 0.01140 0.05304 0.00883 -0.00312 0.00379
19 0.02664 0.01236 0.00751 0.01342 0.00001 -0.01639
20 -0.05085 0.03212 0.17391 0.00211 0.00671 0.03711
21 0.00174 0.00604 0.08246 0.00722 -0.01212 -0.00327
22 0.00045 -0.00378 -0.01577 -0.00292 -0.02754 -0.16449
23 -0.01697 0.01301 0.00514 -0.00287 0.01750 0.13475
24 -0.00511 -0.00877 -0.00901 -0.00186 -0.00447 -0.05053
25 -0.00192 -0.00569 -0.00033 0.00034 0.02246 0.11797
26 0.00318 -0.00053 0.00893 0.00119 -0.01411 -0.08897
27 0.00051 -0.00193 0.00289 0.00016 0.00569 0.03668
28 -0.00267 0.09152 -0.02463 -0.00268 -0.00950 0.00420
29 0.00509 -0.13150 0.02984 -0.00042 0.00011 -0.02390
30 -0.00291 0.06191 -0.01493 -0.00149 -0.00613 0.00161
31 0.00493 -0.07718 0.02402 -0.00052 0.00196 -0.00287
32 -0.00025 -0.03327 -0.03225 -0.00373 0.00202 0.03161
33 0.00626 -0.05719 0.01068 -0.00595 0.00084 -0.00224
34 0.03595 -0.00613 0.00387 0.03277 0.13596 -0.02061
35 0.08318 0.02052 0.00724 -0.00347 -0.01808 0.01137
36 -0.02067 0.00539 -0.00003 0.03741 0.15680 -0.02440
37 0.01957 -0.00079 0.00135 -0.01076 -0.04475 0.00844
38 -0.03762 0.00641 -0.00399 0.01067 0.04637 -0.00856
39 0.04850 -0.01009 0.00440 -0.01904 -0.07748 0.01278
40 -0.04921 0.00121 -0.00428 -0.01707 -0.07129 0.00922
41 -0.03153 -0.00520 -0.00217 -0.00768 -0.03180 0.00212
42 -0.03063 -0.00164 -0.00241 -0.01346 -0.05790 0.00859
43 0.05667 -0.09566 0.09033 0.03253 0.00253 -0.00024
44 -0.02010 0.00157 0.08913 -0.01861 0.00187 -0.00272
45 0.03572 -0.09483 0.11983 0.02634 -0.01192 0.01620
43 44 45
P.Frequency 1877.69 3216.80 3231.64
1 -0.00124 -0.00010 0.00020
2 -0.00192 0.00007 0.00032
3 -0.00291 -0.00033 0.00043
4 -0.00050 -0.00062 0.00010
5 -0.00884 -0.00158 0.00016
6 0.00746 -0.00090 0.00030
7 0.00169 0.00042 -0.00006
8 0.01212 0.00116 -0.00046
9 -0.00153 0.00040 -0.00013
10 -0.00198 0.00088 0.00089
11 -0.12096 0.00195 -0.00096
12 -0.00754 0.00183 0.00011
13 -0.02170 0.00641 0.00267
14 0.02088 -0.08125 0.00261
15 -0.01462 -0.01780 0.00278
16 0.01638 -0.00845 -0.06158
17 -0.02195 0.00141 -0.02260
18 0.00860 -0.00589 -0.05169
19 0.01004 0.05066 0.68576
20 0.01266 0.01994 0.29847
21 0.00432 0.04327 0.58625
22 0.02726 0.00110 -0.00071
23 -0.00841 -0.00051 0.00147
24 0.01076 0.00057 0.00026
25 -0.02247 -0.00110 0.00032
26 0.01291 0.00082 -0.00036
27 -0.00758 -0.00037 0.00005
28 0.07009 0.00009 -0.00011
29 -0.09726 0.00010 0.00025
30 0.04508 0.00034 -0.00011
31 -0.06465 -0.00019 0.00034
32 0.20424 -0.00184 0.00039
33 -0.03688 -0.00033 0.00017
34 0.00024 0.00068 -0.00005
35 -0.00920 -0.00016 0.00014
36 0.00789 0.00084 -0.00006
37 -0.00312 -0.00025 0.00012
38 0.00712 0.00043 -0.00000
39 -0.00950 -0.00063 -0.00010
40 0.00281 -0.00022 -0.00005
41 0.00117 -0.00017 0.00021
42 0.00115 -0.00019 0.00019
43 0.04558 -0.02985 0.00182
44 0.01915 0.92178 -0.07379
45 0.04144 0.22889 -0.01942
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.018 0.022 0.083
2 0.000 || 0.144 -0.030 0.172
3 0.000 || 0.100 -0.146 0.069
4 0.000 || 0.033 0.104 0.114
5 0.000 || 0.113 0.186 -0.026
6 0.000 || 0.100 0.066 0.040
7 24.778 || -0.150 0.330 -0.338
8 54.577 || 0.231 0.087 0.053
9 70.268 || 0.006 0.021 -0.207
10 98.227 || -0.308 0.354 0.069
11 147.631 || -0.019 -0.102 0.109
12 213.519 || 0.168 0.101 0.278
13 241.053 || 0.070 -0.023 0.220
14 324.409 || 0.036 0.065 -0.104
15 359.156 || 0.030 -0.145 0.141
16 405.930 || -0.169 0.080 -0.201
17 462.898 || 0.113 0.403 0.046
18 483.088 || 0.330 0.401 0.220
19 503.332 || 0.226 -0.099 0.396
20 597.126 || 0.498 0.510 -0.028
21 612.816 || 0.764 0.481 0.478
22 651.952 || 0.252 0.520 0.260
23 733.478 || 0.088 0.563 -0.667
24 764.015 || 0.099 -0.279 0.406
25 784.292 || -0.150 -0.288 -0.016
26 794.059 || -0.328 0.935 0.236
27 838.075 || -0.193 -0.652 0.593
28 849.359 || 0.139 0.387 0.704
29 921.943 || -0.410 1.024 -0.980
30 978.632 || 0.675 0.113 0.423
31 998.665 || -0.509 -0.285 0.129
32 1071.416 || 0.497 0.441 0.527
33 1154.923 || 0.114 -0.148 0.203
34 1181.664 || 0.184 -0.091 -0.007
35 1363.196 || -0.589 0.446 -0.336
36 1389.557 || 0.377 3.204 -1.291
37 1411.071 || 1.213 -0.552 1.216
38 1455.319 || 0.326 0.526 0.139
39 1606.537 || 0.011 0.173 0.304
40 1654.461 || -0.154 -2.271 -0.586
41 1672.846 || 1.022 0.381 1.916
42 1811.630 || -2.103 1.419 -0.921
43 1877.687 || -0.143 1.275 -0.328
44 3216.802 || -0.850 0.903 -0.449
45 3231.642 || 1.198 -0.488 0.700
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000337 0.008 0.328 0.068
2 0.000 || 0.002220 0.051 2.165 0.450
3 0.000 || 0.001556 0.036 1.517 0.315
4 0.000 || 0.001081 0.025 1.054 0.219
5 0.000 || 0.002077 0.048 2.025 0.421
6 0.000 || 0.000688 0.016 0.671 0.139
7 24.778 || 0.010631 0.245 10.364 2.153
8 54.577 || 0.002775 0.064 2.705 0.562
9 70.268 || 0.001870 0.043 1.823 0.379
10 98.227 || 0.009758 0.225 9.512 1.976
11 147.631 || 0.000982 0.023 0.958 0.199
12 213.519 || 0.005003 0.115 4.877 1.013
13 241.053 || 0.002330 0.054 2.272 0.472
14 324.409 || 0.000707 0.016 0.689 0.143
15 359.156 || 0.001821 0.042 1.775 0.369
16 405.930 || 0.003281 0.076 3.198 0.665
17 462.898 || 0.007678 0.177 7.485 1.555
18 483.088 || 0.013792 0.318 13.446 2.794
19 503.332 || 0.009436 0.218 9.199 1.911
20 597.126 || 0.022073 0.509 21.517 4.471
21 612.816 || 0.045238 1.044 44.100 9.163
22 651.952 || 0.017440 0.402 17.002 3.532
23 733.478 || 0.033387 0.770 32.547 6.762
24 764.015 || 0.010937 0.252 10.662 2.215
25 784.292 || 0.004573 0.105 4.458 0.926
26 794.059 || 0.044941 1.037 43.810 9.102
27 838.075 || 0.035259 0.813 34.372 7.141
28 849.359 || 0.028782 0.664 28.058 5.830
29 921.943 || 0.094317 2.176 91.944 19.103
30 978.632 || 0.028062 0.647 27.356 5.684
31 998.665 || 0.015474 0.357 15.085 3.134
32 1071.416 || 0.031161 0.719 30.378 6.311
33 1154.923 || 0.003302 0.076 3.218 0.669
34 1181.664 || 0.001822 0.042 1.776 0.369
35 1363.196 || 0.028534 0.658 27.816 5.779
36 1389.557 || 0.523509 12.078 510.343 106.032
37 1411.071 || 0.141168 3.257 137.618 28.592
38 1455.319 || 0.017399 0.401 16.961 3.524
39 1606.537 || 0.005290 0.122 5.157 1.072
40 1654.461 || 0.239394 5.523 233.373 48.487
41 1672.846 || 0.210762 4.862 205.462 42.688
42 1811.630 || 0.315774 7.285 307.832 63.957
43 1877.687 || 0.076001 1.753 74.089 15.393
44 3216.802 || 0.075361 1.739 73.465 15.264
45 3231.642 || 0.093783 2.164 91.425 18.995
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 20092.5s wall: 20202.6s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 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 6.000 1.635
5 6.000 1.635
6 6.000 1.635
7 1.000 1.172
8 6.000 2.096
9 8.000 1.576
10 6.000 1.635
11 6.000 1.635
12 7.000 2.126
13 8.000 1.576
14 8.000 1.576
15 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -2.69410692 3.00302094 -4.40343482 1.576
2 -1.71560204 4.00305046 -2.59036781 2.126
3 -1.30531274 6.24418640 -2.31794718 1.576
4 -0.97739836 2.35031491 -0.52221491 1.635
5 0.67533866 3.28373164 1.48242302 1.635
6 2.46668648 1.71828432 2.35563053 1.635
7 3.94265792 2.36009485 3.61564086 1.172
8 2.72921045 -0.96167964 1.50261897 2.096
9 4.48340470 -2.27024031 2.05519287 1.576
10 0.34290382 -1.96319505 0.16877529 1.635
11 -1.06671731 -0.13458932 -0.70072117 1.635
12 -0.64802236 -4.45117926 0.87782505 2.126
13 0.31208085 -5.49440177 2.66782770 1.576
14 -2.36259029 -5.23913634 -0.41957669 1.576
15 0.60678257 5.27138585 1.96409105 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 64, 0 ) 0
2 ( 68, 0 ) 0
3 ( 62, 0 ) 0
4 ( 16, 0 ) 0
5 ( 36, 0 ) 0
6 ( 33, 0 ) 0
7 ( 63, 0 ) 0
8 ( 54, 0 ) 0
9 ( 63, 0 ) 0
10 ( 11, 0 ) 0
11 ( 43, 0 ) 0
12 ( 62, 0 ) 0
13 ( 60, 0 ) 0
14 ( 64, 0 ) 0
15 ( 67, 0 ) 0
number of -cosmo- surface points = 766
molecular surface = 173.677 angstrom**2
molecular volume = 101.454 angstrom**3
G(cav/disp) = 1.728 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 15
No. of electrons : 92
Alpha electrons : 46
Beta electrons : 46
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: 397
number of shells: 155
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 727
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 3 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.37839E-06
Largest S eigenvalue : 5.53992E-06
!! The overlap matrix has 3 vectors deemed linearly dependent with
eigenvalues:
1.38D-06 1.65D-06 5.54D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C6H2N2O5 charge=0 mult=1
Time after variat. SCF: 25826.4
Time prior to 1st pass: 25826.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247150
Stack Space remaining (MW): 62.26 62256748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -714.5726851162 -1.46D+03 1.13D-07 3.34D-09 25858.0
d= 0,ls=0.0,diis 2 -714.5726851159 2.57D-10 8.58D-08 5.76D-09 25889.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62244054
Stack Space remaining (MW): 62.26 62256748
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -714.5915040883 -1.88D-02 2.29D-03 1.62D-02 25926.6
d= 0,ls=0.0,diis 2 -714.5938139796 -2.31D-03 3.19D-04 3.13D-02 25963.2
d= 0,ls=0.0,diis 3 -714.5969665176 -3.15D-03 1.95D-04 1.54D-03 25998.7
d= 0,ls=0.0,diis 4 -714.5970866113 -1.20D-04 6.10D-05 6.12D-04 26035.0
d= 0,ls=0.0,diis 5 -714.5971411961 -5.46D-05 2.62D-05 9.93D-05 26072.1
d= 0,ls=0.0,diis 6 -714.5971487206 -7.52D-06 1.02D-05 2.41D-05 26108.1
d= 0,ls=0.0,diis 7 -714.5971508345 -2.11D-06 3.30D-06 2.37D-06 26144.9
d= 0,ls=0.0,diis 8 -714.5971510198 -1.85D-07 1.36D-06 5.65D-07 26181.5
Total DFT energy = -714.597151019803
One electron energy = -2460.341072823181
Coulomb energy = 1086.201466063948
Exchange-Corr. energy = -89.077189833492
Nuclear repulsion energy = 749.903527700131
COSMO energy = -1.283882127210
Numeric. integr. density = 92.000004470888
Total iterative time = 355.1s
COSMO solvation results
-----------------------
gas phase energy = -714.572685115947
sol phase energy = -714.597151019803
(electrostatic) solvation energy = 0.024465903856 ( 15.35 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.928362D+01
MO Center= 1.7D-01, -2.9D+00, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552761 13 O s 331 0.464472 13 O s
343 -0.047673 13 O s 339 0.037393 13 O s
314 0.036050 12 N s
Vector 2 Occ=2.000000D+00 E=-1.928220D+01
MO Center= -6.9D-01, 3.3D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552757 3 O s 60 0.464449 3 O s
72 -0.050040 3 O s 68 0.037895 3 O s
43 0.036880 2 N s 101 -0.034742 4 C s
159 0.031242 6 C s
Vector 3 Occ=2.000000D+00 E=-1.928127D+01
MO Center= -1.3D+00, -2.8D+00, -2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552757 14 O s 360 0.464501 14 O s
372 -0.041765 14 O s 368 0.035753 14 O s
314 0.026666 12 N s
Vector 4 Occ=2.000000D+00 E=-1.928104D+01
MO Center= -1.4D+00, 1.6D+00, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552749 1 O s 2 0.464482 1 O s
14 -0.041786 1 O s 10 0.036504 1 O s
43 0.032436 2 N s
Vector 5 Occ=2.000000D+00 E=-1.926452D+01
MO Center= 2.4D+00, -1.2D+00, 1.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552748 9 O s 215 0.464527 9 O s
223 0.037794 9 O s
Vector 6 Occ=2.000000D+00 E=-1.467081D+01
MO Center= -3.4D-01, -2.4D+00, 4.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 0.559294 12 N s 302 0.459273 12 N s
310 0.042730 12 N s
Vector 7 Occ=2.000000D+00 E=-1.466786D+01
MO Center= -9.1D-01, 2.1D+00, -1.4D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559291 2 N s 31 0.459273 2 N s
39 0.043169 2 N s
Vector 8 Occ=2.000000D+00 E=-1.038078D+01
MO Center= 1.4D+00, -5.1D-01, 8.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565142 8 C s 186 0.455186 8 C s
194 0.054894 8 C s 190 0.025034 8 C s
Vector 9 Occ=2.000000D+00 E=-1.034221D+01
MO Center= -5.2D-01, 1.2D+00, -2.8D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564732 4 C s 89 0.454391 4 C s
97 0.062960 4 C s 93 0.031078 4 C s
Vector 10 Occ=2.000000D+00 E=-1.033898D+01
MO Center= 1.8D-01, -1.0D+00, 8.8D-02, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.564303 10 C s 244 0.454136 10 C s
252 0.053729 10 C s 248 0.030914 10 C s
272 0.030229 11 C s
Vector 11 Occ=2.000000D+00 E=-1.032819D+01
MO Center= -5.6D-01, -7.2D-02, -3.7D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.563802 11 C s 273 0.453863 11 C s
281 0.053806 11 C s 277 0.035509 11 C s
243 -0.030562 10 C s 159 -0.029288 6 C s
Vector 12 Occ=2.000000D+00 E=-1.029251D+01
MO Center= 3.6D-01, 1.7D+00, 7.8D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564855 5 C s 118 0.454770 5 C s
126 0.045994 5 C s 122 0.030991 5 C s
198 0.026315 8 C s
Vector 13 Occ=2.000000D+00 E=-1.027693D+01
MO Center= 1.3D+00, 9.1D-01, 1.2D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.564838 6 C s 147 0.454810 6 C s
155 0.049011 6 C s 159 -0.037432 6 C s
101 0.029250 4 C s 151 0.028386 6 C s
Vector 14 Occ=2.000000D+00 E=-1.317414D+00
MO Center= -4.3D-01, -2.6D+00, 5.4D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.400966 12 N s 335 0.269559 13 O s
364 0.261304 14 O s 339 0.146904 13 O s
368 0.144375 14 O s 302 -0.140292 12 N s
310 0.117377 12 N s 301 -0.093087 12 N s
331 -0.092329 13 O s 360 -0.089611 14 O s
Vector 15 Occ=2.000000D+00 E=-1.314581D+00
MO Center= -9.8D-01, 2.3D+00, -1.6D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.399755 2 N s 6 0.265594 1 O s
64 0.263619 3 O s 10 0.149367 1 O s
68 0.146059 3 O s 31 -0.140252 2 N s
39 0.118754 2 N s 30 -0.093048 2 N s
2 -0.091238 1 O s 60 -0.090458 3 O s
Vector 16 Occ=2.000000D+00 E=-1.147248D+00
MO Center= 1.4D+00, -1.4D+00, 8.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.417871 9 O s 223 0.265239 9 O s
190 0.197575 8 C s 364 -0.183816 14 O s
335 0.159131 13 O s 215 -0.142526 9 O s
368 -0.122625 14 O s 339 0.107086 13 O s
214 -0.092507 9 O s 186 -0.085566 8 C s
Vector 17 Occ=2.000000D+00 E=-1.138916D+00
MO Center= 1.4D-01, -2.2D+00, 6.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.316088 13 O s 364 -0.307022 14 O s
219 -0.235449 9 O s 339 0.210969 13 O s
368 -0.202728 14 O s 223 -0.165020 9 O s
309 0.144981 12 N pz 307 0.122173 12 N px
331 -0.107110 13 O s 360 0.103980 14 O s
Vector 18 Occ=2.000000D+00 E=-1.137839D+00
MO Center= -9.9D-01, 2.3D+00, -1.6D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.356198 3 O s 6 0.353220 1 O s
68 -0.246064 3 O s 10 0.244090 1 O s
37 -0.171405 2 N py 60 0.121065 3 O s
2 -0.120074 1 O s 33 -0.117875 2 N py
38 -0.109948 2 N pz 66 0.086248 3 O py
Vector 19 Occ=2.000000D+00 E=-9.638913D-01
MO Center= -7.8D-02, 3.8D-01, -2.1D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.277912 4 C s 277 0.272059 11 C s
248 0.223642 10 C s 122 0.174976 5 C s
151 0.111489 6 C s 89 -0.099602 4 C s
273 -0.098624 11 C s 190 0.092831 8 C s
223 -0.086313 9 O s 244 -0.080635 10 C s
Vector 20 Occ=2.000000D+00 E=-8.882412D-01
MO Center= -2.3D-01, -2.6D-01, -5.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.306673 10 C s 93 -0.229455 4 C s
308 0.137975 12 N py 122 -0.131060 5 C s
306 0.130381 12 N s 364 -0.121089 14 O s
335 -0.112525 13 O s 314 -0.109858 12 N s
244 -0.109107 10 C s 35 -0.102226 2 N s
Vector 21 Occ=2.000000D+00 E=-8.401166D-01
MO Center= 4.0D-01, 1.0D+00, 3.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.317679 6 C s 122 0.230844 5 C s
35 -0.140107 2 N s 190 0.127744 8 C s
93 -0.127039 4 C s 6 0.116640 1 O s
147 -0.115701 6 C s 277 -0.107844 11 C s
155 0.104744 6 C s 43 0.101640 2 N s
Vector 22 Occ=2.000000D+00 E=-7.779758D-01
MO Center= -2.4D-01, -2.9D-01, 1.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.278065 11 C s 306 -0.219031 12 N s
250 0.151319 10 C py 335 0.151658 13 O s
35 -0.144458 2 N s 122 -0.137933 5 C s
339 0.135187 13 O s 364 0.134248 14 O s
95 -0.130244 4 C py 308 -0.128256 12 N py
Vector 23 Occ=2.000000D+00 E=-7.266771D-01
MO Center= 3.1D-01, 5.6D-01, 1.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.269425 8 C s 122 -0.212214 5 C s
35 0.203255 2 N s 219 -0.147356 9 O s
6 -0.138209 1 O s 223 -0.133228 9 O s
10 -0.122902 1 O s 64 -0.121956 3 O s
306 -0.121485 12 N s 68 -0.116169 3 O s
Vector 24 Occ=2.000000D+00 E=-6.596903D-01
MO Center= 3.6D-02, -3.1D-01, 3.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 0.216194 12 N s 122 -0.186265 5 C s
248 -0.177262 10 C s 335 -0.170039 13 O s
339 -0.170535 13 O s 364 -0.164309 14 O s
368 -0.160527 14 O s 256 0.131415 10 C s
151 0.130664 6 C s 279 0.130828 11 C py
Vector 25 Occ=2.000000D+00 E=-6.459215D-01
MO Center= 2.4D-01, 2.2D-01, -5.9D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.224129 8 C s 277 -0.178687 11 C s
35 -0.163661 2 N s 6 0.153205 1 O s
249 0.151865 10 C px 10 0.150744 1 O s
151 -0.149634 6 C s 93 0.138648 4 C s
223 -0.124284 9 O s 68 0.123031 3 O s
Vector 26 Occ=2.000000D+00 E=-6.249222D-01
MO Center= -3.9D-01, 1.9D-01, -2.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.178001 3 O s 64 0.171855 3 O s
339 0.163905 13 O s 335 0.159929 13 O s
308 0.138814 12 N py 35 -0.136821 2 N s
6 0.130291 1 O s 10 0.129874 1 O s
306 -0.119560 12 N s 38 0.118307 2 N pz
Vector 27 Occ=2.000000D+00 E=-6.115559D-01
MO Center= -6.3D-01, -4.9D-01, -4.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -0.152008 14 O s 10 0.149652 1 O s
307 -0.149901 12 N px 6 0.145730 1 O s
364 -0.145988 14 O s 279 -0.143678 11 C py
367 0.131141 14 O pz 95 0.124675 4 C py
38 0.121838 2 N pz 250 0.116215 10 C py
Vector 28 Occ=2.000000D+00 E=-6.002924D-01
MO Center= -6.0D-01, 1.4D-02, -4.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.215512 2 N px 198 0.158016 8 C s
309 -0.150000 12 N pz 32 0.136183 2 N px
40 0.128119 2 N px 287 0.123998 11 C py
65 0.122718 3 O px 130 -0.121859 5 C s
307 0.117027 12 N px 308 -0.117303 12 N py
Vector 29 Occ=2.000000D+00 E=-5.971294D-01
MO Center= -6.6D-01, 1.1D-01, -5.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.354256 6 C s 101 -0.258630 4 C s
36 -0.218236 2 N px 252 0.160565 10 C s
281 -0.149018 11 C s 308 -0.143281 12 N py
32 -0.137958 2 N px 97 0.138061 4 C s
256 -0.135844 10 C s 309 -0.135931 12 N pz
Vector 30 Occ=2.000000D+00 E=-5.811062D-01
MO Center= -4.1D-01, 5.2D-01, -4.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.228651 8 C s 68 -0.187312 3 O s
159 -0.178628 6 C s 37 0.167932 2 N py
66 -0.164837 3 O py 10 0.158350 1 O s
64 -0.158870 3 O s 101 0.157137 4 C s
339 0.155596 13 O s 309 -0.142284 12 N pz
Vector 31 Occ=2.000000D+00 E=-5.732234D-01
MO Center= -5.9D-01, -9.2D-01, -1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.274505 6 C s 368 -0.189205 14 O s
339 0.183972 13 O s 101 -0.178625 4 C s
307 -0.162083 12 N px 364 -0.158978 14 O s
335 0.156734 13 O s 338 0.148916 13 O pz
10 -0.147062 1 O s 68 0.137112 3 O s
Vector 32 Occ=2.000000D+00 E=-5.418423D-01
MO Center= 4.8D-01, 1.8D-01, 2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.150775 9 O py 153 -0.129841 6 C py
123 -0.126413 5 C px 225 0.115115 9 O py
256 0.111759 10 C s 249 -0.110803 10 C px
191 0.110113 8 C px 192 0.109465 8 C py
200 0.103450 8 C py 217 0.103665 9 O py
Vector 33 Occ=2.000000D+00 E=-5.344836D-01
MO Center= 1.6D+00, -1.4D-01, 9.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.218880 9 O px 223 0.212444 9 O s
219 0.206924 9 O s 216 0.154023 9 O px
224 0.154172 9 O px 192 0.139718 8 C py
221 -0.137036 9 O py 191 -0.120644 8 C px
124 -0.117601 5 C py 389 -0.108900 15 H s
Vector 34 Occ=2.000000D+00 E=-4.907589D-01
MO Center= 1.2D+00, 1.5D-01, 9.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.187656 9 O pz 191 -0.157708 8 C px
124 0.150135 5 C py 226 0.149747 9 O pz
154 0.129792 6 C pz 218 0.126145 9 O pz
221 -0.120060 9 O py 389 0.117213 15 H s
193 0.112115 8 C pz 120 0.105382 5 C py
Vector 35 Occ=2.000000D+00 E=-4.737980D-01
MO Center= 1.4D+00, -9.0D-02, 8.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -0.200610 9 O px 193 0.182442 8 C pz
222 0.153127 9 O pz 152 -0.151061 6 C px
224 -0.146494 9 O px 124 -0.141889 5 C py
216 -0.137476 9 O px 226 0.134681 9 O pz
189 0.117306 8 C pz 197 0.106870 8 C pz
Vector 36 Occ=2.000000D+00 E=-4.474798D-01
MO Center= 9.3D-01, 1.1D+00, 9.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.173384 7 H s 175 0.133961 7 H s
389 -0.128751 15 H s 152 0.125670 6 C px
93 0.124413 4 C s 192 -0.122370 8 C py
154 0.118353 6 C pz 124 -0.114843 5 C py
125 -0.112579 5 C pz 256 -0.106446 10 C s
Vector 37 Occ=2.000000D+00 E=-4.100888D-01
MO Center= 1.6D-01, 1.7D-01, 1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.317098 8 C s 130 -0.211660 5 C s
222 0.167449 9 O pz 101 0.166514 4 C s
94 0.164193 4 C px 280 -0.151755 11 C pz
98 0.150760 4 C px 226 0.145591 9 O pz
278 0.143693 11 C px 159 -0.142956 6 C s
Vector 38 Occ=2.000000D+00 E=-3.784054D-01
MO Center= -2.0D-01, -1.5D+00, 3.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.218952 14 O py 370 0.194794 14 O py
336 0.189540 13 O px 340 0.179328 13 O px
159 0.168941 6 C s 337 0.168448 13 O py
252 -0.165706 10 C s 362 0.151223 14 O py
341 0.150219 13 O py 67 0.139782 3 O pz
Vector 39 Occ=2.000000D+00 E=-3.737091D-01
MO Center= -5.4D-01, -1.1D+00, 1.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.182826 14 O px 338 0.171293 13 O pz
67 0.157143 3 O pz 369 0.155848 14 O px
337 0.151548 13 O py 366 -0.151098 14 O py
342 0.149992 13 O pz 71 0.145520 3 O pz
341 0.140298 13 O py 370 -0.140643 14 O py
Vector 40 Occ=2.000000D+00 E=-3.712693D-01
MO Center= -1.0D+00, 2.2D+00, -1.6D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.286837 3 O px 7 0.278367 1 O px
69 -0.257617 3 O px 11 0.249759 1 O px
61 -0.192319 3 O px 3 0.186372 1 O px
9 -0.142951 1 O pz 13 -0.126329 1 O pz
198 0.101383 8 C s 5 -0.096182 1 O pz
Vector 41 Occ=2.000000D+00 E=-3.684463D-01
MO Center= -5.9D-01, -5.7D-01, -2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 0.201131 14 O pz 67 0.192427 3 O pz
371 0.183277 14 O pz 71 0.177657 3 O pz
198 -0.168128 8 C s 337 -0.135513 13 O py
363 0.135579 14 O pz 365 -0.134864 14 O px
63 0.130817 3 O pz 369 -0.120749 14 O px
Vector 42 Occ=2.000000D+00 E=-3.608980D-01
MO Center= -5.6D-01, -6.8D-01, -3.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.208262 1 O py 336 0.197967 13 O px
12 0.195314 1 O py 340 0.172643 13 O px
337 0.151842 13 O py 341 0.147523 13 O py
4 0.141655 1 O py 9 -0.141726 1 O pz
366 -0.138242 14 O py 370 -0.137248 14 O py
Vector 43 Occ=2.000000D+00 E=-3.559582D-01
MO Center= -8.1D-01, 1.0D+00, -1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.267968 1 O py 67 0.253209 3 O pz
12 0.239659 1 O py 71 0.231495 3 O pz
4 0.182912 1 O py 63 0.171544 3 O pz
198 0.136234 8 C s 336 -0.129672 13 O px
337 -0.127100 13 O py 72 0.125441 3 O s
Vector 44 Occ=2.000000D+00 E=-3.376163D-01
MO Center= 7.7D-01, -8.7D-01, 4.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.240202 9 O py 225 0.214945 9 O py
366 0.177335 14 O py 217 0.163357 9 O py
370 0.163622 14 O py 196 -0.137811 8 C py
224 0.121661 9 O px 362 0.119746 14 O py
220 0.119043 9 O px 277 -0.118549 11 C s
Vector 45 Occ=2.000000D+00 E=-3.294012D-01
MO Center= 2.5D-01, 2.1D-01, 3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.175963 10 C pz 280 0.150262 11 C pz
125 -0.135916 5 C pz 154 -0.129588 6 C pz
256 -0.126707 10 C s 257 -0.125533 10 C px
123 0.124633 5 C px 255 0.119405 10 C pz
152 0.113947 6 C px 247 0.109293 10 C pz
Vector 46 Occ=2.000000D+00 E=-2.934997D-01
MO Center= 4.2D-01, 2.1D-01, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.176677 9 O pz 278 -0.175229 11 C px
226 0.162791 9 O pz 94 -0.150446 4 C px
282 -0.142581 11 C px 154 -0.135416 6 C pz
218 0.119523 9 O pz 249 0.116367 10 C px
96 0.112346 4 C pz 158 -0.111620 6 C pz
Vector 47 Occ=0.000000D+00 E=-1.764584D-01
MO Center= 4.8D-04, 5.7D-02, -6.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 0.252218 12 N s 281 -0.204115 11 C s
278 0.196209 11 C px 282 0.174239 11 C px
43 0.169607 2 N s 198 0.164782 8 C s
280 0.156508 11 C pz 130 -0.144053 5 C s
284 0.135895 11 C pz 274 0.130353 11 C px
Vector 48 Occ=0.000000D+00 E=-1.148522D-01
MO Center= -6.1D-01, -5.3D-01, -3.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.419418 6 C s 198 0.399908 8 C s
256 -0.362688 10 C s 257 -0.286505 10 C px
130 -0.225725 5 C s 40 -0.212200 2 N px
287 0.197592 11 C py 36 -0.194516 2 N px
311 -0.185309 12 N px 284 -0.168878 11 C pz
Vector 49 Occ=0.000000D+00 E=-1.036274D-01
MO Center= 7.2D-02, 2.6D-01, -5.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 0.237920 12 N s 40 0.233954 2 N px
198 0.232011 8 C s 159 0.224993 6 C s
197 -0.206595 8 C pz 36 0.204961 2 N px
256 -0.194490 10 C s 252 -0.191856 10 C s
281 0.174660 11 C s 130 -0.169076 5 C s
Vector 50 Occ=0.000000D+00 E=-3.021863D-02
MO Center= 1.6D-01, -2.6D-01, 1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.636928 6 C s 101 -0.405310 4 C s
198 -0.404623 8 C s 103 -0.337897 4 C py
43 0.332424 2 N s 102 -0.330109 4 C px
258 -0.324040 10 C py 133 -0.301648 5 C pz
314 -0.280140 12 N s 130 0.277029 5 C s
Vector 51 Occ=0.000000D+00 E=-1.637902D-02
MO Center= 3.7D-01, 4.3D-01, 3.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.205126 8 C s 259 -0.741889 10 C pz
130 -0.726816 5 C s 101 0.716286 4 C s
102 0.644207 4 C px 256 -0.622060 10 C s
314 0.571296 12 N s 159 -0.509730 6 C s
343 -0.449507 13 O s 178 0.432492 7 H s
Vector 52 Occ=0.000000D+00 E= 9.521318D-03
MO Center= 7.3D-01, 1.5D+00, 7.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.448407 15 H s 132 -2.077070 5 C py
178 2.037437 7 H s 43 -1.836153 2 N s
104 -1.785167 4 C pz 160 -1.488723 6 C px
102 -1.239165 4 C px 162 -1.206105 6 C pz
101 -1.075587 4 C s 103 1.064098 4 C py
Vector 53 Occ=0.000000D+00 E= 2.769735D-02
MO Center= 8.5D-01, 4.8D-01, 5.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.303282 6 C s 391 -3.794624 15 H s
132 3.648764 5 C py 257 -3.160675 10 C px
101 -2.914984 4 C s 256 -2.742558 10 C s
258 -2.657009 10 C py 103 -2.642602 4 C py
314 -2.203283 12 N s 178 2.129558 7 H s
Vector 54 Occ=0.000000D+00 E= 3.076881D-02
MO Center= 8.5D-01, 5.7D-01, 8.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.043726 4 C s 178 -3.666520 7 H s
103 2.727660 4 C py 198 2.613614 8 C s
160 2.471320 6 C px 159 -2.288277 6 C s
43 -2.121972 2 N s 162 1.812663 6 C pz
314 -1.505856 12 N s 46 -1.287305 2 N pz
Vector 55 Occ=0.000000D+00 E= 4.145741D-02
MO Center= 2.3D-01, 1.5D-01, 7.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.014872 12 N s 198 2.785433 8 C s
256 -2.389436 10 C s 178 2.352720 7 H s
43 -2.015469 2 N s 391 -1.964174 15 H s
257 -1.805035 10 C px 343 -1.634445 13 O s
132 1.625094 5 C py 259 -1.402532 10 C pz
Vector 56 Occ=0.000000D+00 E= 5.104843D-02
MO Center= 2.5D-01, 7.3D-01, -4.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.216058 5 C s 159 3.194405 6 C s
198 -3.162208 8 C s 391 -2.808430 15 H s
104 -2.590115 4 C pz 101 -2.245286 4 C s
199 1.897642 8 C px 160 -1.778622 6 C px
258 1.703312 10 C py 102 -1.631353 4 C px
Vector 57 Occ=0.000000D+00 E= 6.109781D-02
MO Center= 2.3D-01, 1.1D-01, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.259121 6 C s 101 -5.044177 4 C s
43 -3.793097 2 N s 178 -3.778614 7 H s
104 -3.661915 4 C pz 391 3.007887 15 H s
14 2.801313 1 O s 198 -2.787754 8 C s
131 -2.600839 5 C px 133 -2.248340 5 C pz
Vector 58 Occ=0.000000D+00 E= 6.500926D-02
MO Center= -3.4D-01, 3.8D-01, 3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.756358 8 C s 130 -7.594706 5 C s
43 4.488994 2 N s 103 -4.402985 4 C py
256 -4.017567 10 C s 258 -3.862718 10 C py
159 3.395491 6 C s 161 3.193879 6 C py
287 3.159335 11 C py 133 -2.551923 5 C pz
Vector 59 Occ=0.000000D+00 E= 7.271836D-02
MO Center= 8.0D-01, 3.2D-01, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.448073 4 C s 198 8.187608 8 C s
314 -6.033214 12 N s 159 -5.612221 6 C s
43 -4.135889 2 N s 257 -3.620942 10 C px
130 -3.600830 5 C s 133 2.990900 5 C pz
258 -2.872749 10 C py 199 -2.799441 8 C px
Vector 60 Occ=0.000000D+00 E= 8.404380D-02
MO Center= 3.3D-01, 1.5D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.909792 8 C s 256 -7.840763 10 C s
130 -5.812849 5 C s 259 -4.525127 10 C pz
159 4.040966 6 C s 257 -3.865845 10 C px
287 3.087382 11 C py 285 -3.028325 11 C s
200 -2.553991 8 C py 372 2.385446 14 O s
Vector 61 Occ=0.000000D+00 E= 8.576520D-02
MO Center= 2.9D-01, 6.0D-02, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.951318 8 C s 130 -5.698588 5 C s
101 3.454011 4 C s 102 3.170975 4 C px
43 2.696362 2 N s 287 2.516889 11 C py
199 -2.243375 8 C px 161 2.109886 6 C py
256 -1.886752 10 C s 159 -1.867263 6 C s
Vector 62 Occ=0.000000D+00 E= 1.008115D-01
MO Center= 7.4D-02, -2.1D-01, -7.3D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.323524 6 C s 256 -7.928330 10 C s
257 -7.260680 10 C px 200 -5.899019 8 C py
161 -5.573145 6 C py 101 -5.388418 4 C s
287 5.397679 11 C py 104 -4.728975 4 C pz
201 -4.596559 8 C pz 132 4.417704 5 C py
Vector 63 Occ=0.000000D+00 E= 1.092474D-01
MO Center= 1.4D-01, 3.5D-02, 1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.230147 6 C s 200 -4.746440 8 C py
256 -3.427850 10 C s 130 3.227709 5 C s
198 -2.810030 8 C s 201 -2.677310 8 C pz
372 2.289746 14 O s 287 2.109067 11 C py
161 -1.995112 6 C py 199 -1.987357 8 C px
Vector 64 Occ=0.000000D+00 E= 1.195854D-01
MO Center= 2.3D-01, 1.8D-01, 5.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.145260 6 C s 101 5.633641 4 C s
259 4.267518 10 C pz 198 3.693799 8 C s
372 -3.531942 14 O s 178 -2.956372 7 H s
317 -2.918950 12 N pz 162 2.876123 6 C pz
256 2.582074 10 C s 343 2.579159 13 O s
Vector 65 Occ=0.000000D+00 E= 1.223283D-01
MO Center= 1.3D+00, 1.8D+00, 1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 9.714236 10 C s 259 6.963721 10 C pz
200 6.080966 8 C py 178 -5.734335 7 H s
103 -5.348696 4 C py 132 5.227506 5 C py
198 -5.242895 8 C s 130 5.136983 5 C s
257 5.112733 10 C px 314 -5.073633 12 N s
Vector 66 Occ=0.000000D+00 E= 1.253731D-01
MO Center= -6.3D-03, 2.5D-01, 3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.645112 8 C s 314 9.229959 12 N s
43 -9.039297 2 N s 101 8.325552 4 C s
259 -6.930008 10 C pz 103 6.639750 4 C py
130 -6.465031 5 C s 256 -6.341301 10 C s
133 5.339994 5 C pz 159 -4.738620 6 C s
Vector 67 Occ=0.000000D+00 E= 1.279082D-01
MO Center= 5.5D-01, 5.9D-01, 6.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.068983 8 C s 256 -13.672028 10 C s
101 11.199437 4 C s 257 -9.278180 10 C px
200 -8.955616 8 C py 259 -8.012625 10 C pz
199 -7.287036 8 C px 287 6.900686 11 C py
133 6.761687 5 C pz 102 5.884450 4 C px
Vector 68 Occ=0.000000D+00 E= 1.356554D-01
MO Center= 1.9D-01, 1.5D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 5.067352 10 C pz 256 4.897432 10 C s
257 4.679037 10 C px 159 -3.968971 6 C s
343 3.821275 13 O s 314 -3.579520 12 N s
288 -3.385715 11 C pz 200 3.287927 8 C py
317 -3.145323 12 N pz 315 -2.896328 12 N px
Vector 69 Occ=0.000000D+00 E= 1.423080D-01
MO Center= 3.5D-01, 2.9D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.341957 8 C s 130 -11.212471 5 C s
256 -7.378864 10 C s 314 6.333020 12 N s
101 5.941788 4 C s 103 5.700505 4 C py
257 -5.028123 10 C px 259 -4.767643 10 C pz
258 4.718937 10 C py 343 -4.080978 13 O s
Vector 70 Occ=0.000000D+00 E= 1.451636D-01
MO Center= 4.2D-01, 1.8D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.472833 6 C s 198 8.073201 8 C s
257 -6.929873 10 C px 130 -5.667593 5 C s
101 -5.568330 4 C s 43 5.208841 2 N s
286 5.227954 11 C px 160 -4.586187 6 C px
102 -4.116856 4 C px 256 -4.071905 10 C s
Vector 71 Occ=0.000000D+00 E= 1.489405D-01
MO Center= 6.8D-02, 6.8D-01, 4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.690487 6 C s 101 -13.535781 4 C s
256 -9.176339 10 C s 43 6.281763 2 N s
72 -5.830641 3 O s 103 -5.321621 4 C py
131 -4.797359 5 C px 132 4.763499 5 C py
257 -4.658392 10 C px 391 -4.278781 15 H s
Vector 72 Occ=0.000000D+00 E= 1.516394D-01
MO Center= 9.4D-01, 1.7D+00, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.552994 6 C s 132 12.494439 5 C py
101 -11.395498 4 C s 391 -9.125508 15 H s
160 -9.074841 6 C px 178 8.301914 7 H s
103 -6.968350 4 C py 102 -5.345234 4 C px
256 -5.277320 10 C s 43 5.242160 2 N s
Vector 73 Occ=0.000000D+00 E= 1.615542D-01
MO Center= 6.1D-01, -6.2D-02, 5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -24.310440 10 C s 159 22.596047 6 C s
200 -18.463549 8 C py 257 -15.640836 10 C px
199 -12.618180 8 C px 201 -11.752102 8 C pz
161 -10.738201 6 C py 198 8.748984 8 C s
160 7.787600 6 C px 285 -6.283844 11 C s
Vector 74 Occ=0.000000D+00 E= 1.642859D-01
MO Center= -1.8D-01, 5.1D-01, -9.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.325747 6 C s 200 -12.550744 8 C py
256 -11.281965 10 C s 198 -10.681274 8 C s
130 8.674055 5 C s 161 -8.277665 6 C py
101 -8.076481 4 C s 257 -6.962906 10 C px
201 -6.230789 8 C pz 372 -5.062612 14 O s
Vector 75 Occ=0.000000D+00 E= 1.696717D-01
MO Center= 2.0D-01, -1.2D-02, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.672333 8 C s 130 -10.938180 5 C s
256 -8.582339 10 C s 132 6.882528 5 C py
43 6.750600 2 N s 314 6.726562 12 N s
259 -6.244205 10 C pz 162 -5.619845 6 C pz
159 5.288469 6 C s 285 -5.056504 11 C s
Vector 76 Occ=0.000000D+00 E= 1.764232D-01
MO Center= 1.0D-01, -2.7D-02, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -17.642279 4 C s 43 16.042445 2 N s
257 15.793844 10 C px 198 -14.576162 8 C s
103 -13.428771 4 C py 314 12.648024 12 N s
256 9.107782 10 C s 131 -8.389780 5 C px
259 7.776965 10 C pz 372 -7.721496 14 O s
Vector 77 Occ=0.000000D+00 E= 1.855806D-01
MO Center= -4.3D-02, 1.8D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -19.049970 6 C s 101 17.582964 4 C s
131 14.681562 5 C px 161 -11.509625 6 C py
314 11.438408 12 N s 104 10.851335 4 C pz
133 9.620175 5 C pz 198 -9.155484 8 C s
130 8.280207 5 C s 160 7.972555 6 C px
Vector 78 Occ=0.000000D+00 E= 1.878291D-01
MO Center= -3.8D-01, 1.1D-02, -1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 27.822581 8 C s 130 -19.113198 5 C s
256 -16.525699 10 C s 159 12.337551 6 C s
259 -12.221618 10 C pz 43 11.717286 2 N s
285 -8.003995 11 C s 257 -7.751300 10 C px
104 7.544324 4 C pz 343 -6.507461 13 O s
Vector 79 Occ=0.000000D+00 E= 1.966666D-01
MO Center= 1.3D-01, 4.6D-01, 4.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 40.272363 8 C s 130 -28.867372 5 C s
101 20.013557 4 C s 159 -19.239159 6 C s
104 13.876091 4 C pz 258 -11.817242 10 C py
287 11.124846 11 C py 43 10.470074 2 N s
257 -10.381595 10 C px 314 -10.332945 12 N s
Vector 80 Occ=0.000000D+00 E= 2.011104D-01
MO Center= 4.1D-01, 9.2D-02, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 56.494799 6 C s 101 -37.013043 4 C s
131 -19.743173 5 C px 104 -17.465573 4 C pz
103 -16.518517 4 C py 198 16.600372 8 C s
256 -16.153768 10 C s 130 -14.900796 5 C s
161 10.590295 6 C py 160 -10.445922 6 C px
Vector 81 Occ=0.000000D+00 E= 2.093364D-01
MO Center= -1.4D-01, 6.9D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.693088 6 C s 101 -26.641765 4 C s
131 -15.522384 5 C px 133 -14.460460 5 C pz
161 13.030866 6 C py 103 -11.746480 4 C py
130 -11.480991 5 C s 160 -10.115048 6 C px
198 9.889696 8 C s 104 -7.626436 4 C pz
Vector 82 Occ=0.000000D+00 E= 2.113213D-01
MO Center= 2.8D-01, 4.1D-01, 4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 46.480324 8 C s 130 -34.064831 5 C s
161 25.018268 6 C py 159 17.511880 6 C s
131 -16.082564 5 C px 133 -13.420520 5 C pz
101 -12.722728 4 C s 160 -12.083734 6 C px
200 10.391143 8 C py 259 -8.061206 10 C pz
Vector 83 Occ=0.000000D+00 E= 2.143280D-01
MO Center= -4.7D-01, 5.4D-02, -8.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.004270 10 C s 257 10.984210 10 C px
101 -9.904015 4 C s 198 -9.875584 8 C s
259 9.877294 10 C pz 161 9.137565 6 C py
102 -8.945150 4 C px 43 -8.810908 2 N s
199 7.701983 8 C px 133 -7.263495 5 C pz
Vector 84 Occ=0.000000D+00 E= 2.171880D-01
MO Center= 5.2D-01, 6.9D-01, 3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 27.377929 6 C py 130 -21.918026 5 C s
198 21.161082 8 C s 159 -19.982661 6 C s
200 18.418188 8 C py 256 18.453525 10 C s
257 17.783625 10 C px 201 12.926718 8 C pz
131 -12.304486 5 C px 287 -10.204056 11 C py
Vector 85 Occ=0.000000D+00 E= 2.237953D-01
MO Center= -1.2D-01, -7.3D-01, 4.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 16.529165 10 C s 161 13.450277 6 C py
257 12.964307 10 C px 200 10.406388 8 C py
259 10.411359 10 C pz 101 -10.046165 4 C s
103 -8.965829 4 C py 131 -8.760565 5 C px
133 -7.651476 5 C pz 201 6.463691 8 C pz
Vector 86 Occ=0.000000D+00 E= 2.330869D-01
MO Center= -2.5D-01, -2.2D-02, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.515110 8 C s 130 -23.236840 5 C s
161 16.618061 6 C py 159 -13.143796 6 C s
200 9.130581 8 C py 131 -6.105008 5 C px
133 -5.875607 5 C pz 102 5.712287 4 C px
104 5.659788 4 C pz 257 5.469689 10 C px
Vector 87 Occ=0.000000D+00 E= 2.485322D-01
MO Center= -2.3D-01, 1.1D+00, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.507720 4 C s 159 -29.446689 6 C s
131 23.586107 5 C px 161 -22.744640 6 C py
133 21.725450 5 C pz 287 14.422637 11 C py
257 -14.053148 10 C px 103 13.052185 4 C py
256 -13.039271 10 C s 43 -12.623657 2 N s
Vector 88 Occ=0.000000D+00 E= 2.504385D-01
MO Center= -8.3D-02, -3.5D-02, -4.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 60.420055 6 C s 256 -36.579015 10 C s
101 -31.054815 4 C s 257 -19.613353 10 C px
200 -17.658028 8 C py 314 14.941480 12 N s
259 -14.575048 10 C pz 285 -10.911809 11 C s
132 9.508609 5 C py 287 9.267932 11 C py
Vector 89 Occ=0.000000D+00 E= 2.535061D-01
MO Center= -3.9D-01, 3.9D-01, -5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.244472 4 C s 43 7.162833 2 N s
198 -5.832616 8 C s 257 5.409136 10 C px
103 -4.939855 4 C py 72 -4.653400 3 O s
102 -4.386035 4 C px 160 -4.360119 6 C px
314 4.066481 12 N s 201 3.768844 8 C pz
Vector 90 Occ=0.000000D+00 E= 2.660012D-01
MO Center= 1.6D+00, -1.2D+00, 6.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.892160 8 C s 130 -14.331393 5 C s
159 10.098572 6 C s 101 -9.543468 4 C s
161 8.456205 6 C py 131 -7.165431 5 C px
200 6.577772 8 C py 317 6.499498 12 N pz
259 -6.014478 10 C pz 160 -5.556445 6 C px
Vector 91 Occ=0.000000D+00 E= 2.740028D-01
MO Center= -9.2D-02, 1.3D+00, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.777846 5 C py 391 -8.472070 15 H s
198 8.359281 8 C s 314 -7.011964 12 N s
43 -5.919409 2 N s 257 -4.938015 10 C px
126 3.919374 5 C s 390 -3.768937 15 H s
101 3.703915 4 C s 281 -3.482910 11 C s
Vector 92 Occ=0.000000D+00 E= 2.802217D-01
MO Center= -2.9D-01, -1.6D-01, 6.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.206681 8 C s 130 -10.663121 5 C s
314 -9.833944 12 N s 161 7.119457 6 C py
200 3.653834 8 C py 257 -3.617470 10 C px
131 -3.457592 5 C px 43 -2.981322 2 N s
256 2.692731 10 C s 286 2.595352 11 C px
Vector 93 Occ=0.000000D+00 E= 2.818618D-01
MO Center= -2.3D-01, -3.4D-01, -4.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 26.756673 6 C py 256 26.888372 10 C s
200 25.062171 8 C py 133 -21.050486 5 C pz
257 20.046193 10 C px 101 -19.608188 4 C s
103 -19.380092 4 C py 131 -19.305393 5 C px
259 18.380134 10 C pz 160 -13.392118 6 C px
Vector 94 Occ=0.000000D+00 E= 2.953811D-01
MO Center= 7.8D-01, -5.3D-01, -1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.682800 2 N s 159 -9.366479 6 C s
257 6.649889 10 C px 287 -6.525857 11 C py
317 6.353898 12 N pz 104 5.989491 4 C pz
314 5.863460 12 N s 200 5.792558 8 C py
160 -5.145061 6 C px 199 4.937715 8 C px
Vector 95 Occ=0.000000D+00 E= 2.981692D-01
MO Center= 2.3D-02, -3.5D-01, 5.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.393636 8 C s 130 -12.294159 5 C s
101 10.545613 4 C s 159 -10.291748 6 C s
257 -8.320446 10 C px 259 -6.971025 10 C pz
133 6.913151 5 C pz 103 6.701658 4 C py
256 -5.839828 10 C s 315 5.577603 12 N px
Vector 96 Occ=0.000000D+00 E= 3.032733D-01
MO Center= 1.7D-01, 8.0D-02, 5.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.980053 8 C s 101 8.555555 4 C s
200 -7.924966 8 C py 257 -6.961825 10 C px
103 6.224487 4 C py 160 6.254012 6 C px
256 -5.435127 10 C s 130 -4.935904 5 C s
314 -4.656764 12 N s 45 -4.619978 2 N py
Vector 97 Occ=0.000000D+00 E= 3.045578D-01
MO Center= 1.8D-01, 8.8D-01, -1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -16.925023 8 C s 159 15.551582 6 C s
130 13.423518 5 C s 161 -12.488120 6 C py
132 7.179399 5 C py 102 -6.989653 4 C px
101 -6.930935 4 C s 44 6.767253 2 N px
46 6.777755 2 N pz 160 6.280392 6 C px
Vector 98 Occ=0.000000D+00 E= 3.088329D-01
MO Center= -7.0D-01, 6.7D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.316634 6 C s 101 -7.891067 4 C s
103 -7.678236 4 C py 287 6.609406 11 C py
314 6.233866 12 N s 131 -5.499180 5 C px
104 -5.439993 4 C pz 132 4.770291 5 C py
45 4.655757 2 N py 316 4.500660 12 N py
Vector 99 Occ=0.000000D+00 E= 3.158122D-01
MO Center= -7.6D-02, -2.3D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 43.556770 8 C s 130 -32.994401 5 C s
161 22.738744 6 C py 131 -15.036253 5 C px
133 -10.913018 5 C pz 159 8.866565 6 C s
200 8.628653 8 C py 314 8.111744 12 N s
43 -7.812428 2 N s 287 7.462492 11 C py
Vector 100 Occ=0.000000D+00 E= 3.227540D-01
MO Center= 2.4D-01, 8.1D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 45.702074 4 C s 159 -43.966431 6 C s
131 25.344990 5 C px 161 -22.225774 6 C py
133 20.061818 5 C pz 104 19.446656 4 C pz
160 14.479222 6 C px 103 13.175569 4 C py
287 10.288742 11 C py 199 -8.874642 8 C px
Vector 101 Occ=0.000000D+00 E= 3.274852D-01
MO Center= 6.6D-01, 3.1D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.912071 6 C s 198 15.734030 8 C s
256 -13.710189 10 C s 101 -13.019880 4 C s
160 -10.331208 6 C px 130 -10.131063 5 C s
132 9.701157 5 C py 287 9.382523 11 C py
102 -7.981215 4 C px 103 -7.976243 4 C py
Vector 102 Occ=0.000000D+00 E= 3.351284D-01
MO Center= 5.5D-01, -3.7D-01, 9.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.576615 6 C s 198 11.555580 8 C s
130 -10.357756 5 C s 101 -10.177243 4 C s
131 -9.059150 5 C px 259 -7.969792 10 C pz
103 -7.479757 4 C py 161 6.845311 6 C py
201 6.805831 8 C pz 45 6.494005 2 N py
Vector 103 Occ=0.000000D+00 E= 3.392435D-01
MO Center= 7.8D-01, -4.6D-01, 2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.260448 8 C s 259 5.786852 10 C pz
317 -5.640526 12 N pz 201 -5.529960 8 C pz
288 -5.479407 11 C pz 372 -5.446532 14 O s
199 -5.003413 8 C px 258 -4.804591 10 C py
178 4.651462 7 H s 132 4.588007 5 C py
Vector 104 Occ=0.000000D+00 E= 3.459103D-01
MO Center= -2.2D-01, 1.6D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.385861 6 C s 103 -11.622541 4 C py
45 11.407593 2 N py 287 8.662244 11 C py
72 -7.671576 3 O s 101 -7.331475 4 C s
314 -6.318368 12 N s 258 -5.873126 10 C py
288 -5.698857 11 C pz 259 5.353323 10 C pz
Vector 105 Occ=0.000000D+00 E= 3.501551D-01
MO Center= 1.1D-01, -1.4D+00, 4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.218268 6 C s 101 -18.772524 4 C s
257 -12.120124 10 C px 104 -11.723746 4 C pz
103 -9.701512 4 C py 256 -9.023754 10 C s
198 8.786228 8 C s 102 -8.581509 4 C px
130 -8.582541 5 C s 160 -8.511359 6 C px
Vector 106 Occ=0.000000D+00 E= 3.519888D-01
MO Center= 2.8D-01, -6.8D-02, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 56.467019 6 C s 256 -31.490504 10 C s
257 -27.665133 10 C px 101 -25.104410 4 C s
200 -18.803525 8 C py 259 -16.479131 10 C pz
315 12.258973 12 N px 132 11.628546 5 C py
201 -10.641519 8 C pz 104 -9.756174 4 C pz
Vector 107 Occ=0.000000D+00 E= 3.637541D-01
MO Center= -1.5D-01, -5.0D-01, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.504790 4 C s 256 -30.639070 10 C s
198 26.416088 8 C s 257 -24.552748 10 C px
103 21.293050 4 C py 200 -19.394365 8 C py
259 -16.966541 10 C pz 133 16.221624 5 C pz
161 -16.246281 6 C py 131 16.027472 5 C px
Vector 108 Occ=0.000000D+00 E= 3.777894D-01
MO Center= -3.9D-01, 3.3D-01, -4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.204090 2 N s 314 -24.191414 12 N s
198 20.046400 8 C s 101 13.465193 4 C s
159 -12.470695 6 C s 14 -11.636593 1 O s
343 11.344344 13 O s 130 -10.609297 5 C s
104 10.115059 4 C pz 72 -9.341331 3 O s
Vector 109 Occ=0.000000D+00 E= 3.787733D-01
MO Center= -9.6D-02, -1.6D+00, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 22.721180 12 N s 256 -17.241483 10 C s
200 -11.940606 8 C py 257 -11.541624 10 C px
372 -11.050569 14 O s 161 -10.713799 6 C py
343 -8.355134 13 O s 131 7.563296 5 C px
133 7.537943 5 C pz 104 6.857667 4 C pz
Vector 110 Occ=0.000000D+00 E= 3.875358D-01
MO Center= -1.1D-01, -5.7D-01, 8.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -20.953271 12 N s 256 19.740332 10 C s
200 17.000191 8 C py 161 16.597318 6 C py
259 12.963662 10 C pz 131 -10.297598 5 C px
258 -9.844051 10 C py 198 9.541783 8 C s
257 8.747998 10 C px 130 -8.634630 5 C s
Vector 111 Occ=0.000000D+00 E= 3.912076D-01
MO Center= -1.3D-01, 2.1D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -30.689285 6 C s 101 28.226478 4 C s
43 -25.508339 2 N s 314 -16.410838 12 N s
131 11.844261 5 C px 103 11.095254 4 C py
72 10.989488 3 O s 133 11.022530 5 C pz
343 9.537616 13 O s 14 9.468476 1 O s
Vector 112 Occ=0.000000D+00 E= 4.019046D-01
MO Center= 5.1D-01, -2.0D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 24.807461 8 C s 130 -18.106482 5 C s
314 17.662808 12 N s 43 15.663471 2 N s
259 -11.072394 10 C pz 256 -10.645273 10 C s
343 -10.589004 13 O s 285 -6.780509 11 C s
258 6.228766 10 C py 317 5.773516 12 N pz
Vector 113 Occ=0.000000D+00 E= 4.136119D-01
MO Center= -6.8D-02, 1.2D+00, -5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.942700 8 C s 14 11.163299 1 O s
101 10.931432 4 C s 43 -10.151728 2 N s
287 9.115433 11 C py 133 8.609324 5 C pz
130 -7.891796 5 C s 256 -7.718343 10 C s
45 7.141757 2 N py 132 6.616656 5 C py
Vector 114 Occ=0.000000D+00 E= 4.313300D-01
MO Center= 6.0D-01, 9.2D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.627403 6 C s 101 -25.393310 4 C s
256 -24.057366 10 C s 43 19.727043 2 N s
200 -14.460163 8 C py 314 13.191275 12 N s
257 -10.406124 10 C px 161 -8.393728 6 C py
259 -8.128857 10 C pz 72 -7.933972 3 O s
Vector 115 Occ=0.000000D+00 E= 4.385526D-01
MO Center= -6.7D-02, -8.7D-02, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.982381 6 C s 372 -11.886261 14 O s
101 -10.707709 4 C s 72 8.642020 3 O s
131 -7.847539 5 C px 281 -7.570765 11 C s
314 7.403030 12 N s 198 7.089183 8 C s
14 -6.867915 1 O s 343 6.470022 13 O s
Vector 116 Occ=0.000000D+00 E= 4.462937D-01
MO Center= 5.6D-01, 4.2D-01, 2.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.510932 6 C s 198 14.313949 8 C s
130 -10.965604 5 C s 256 -8.587226 10 C s
194 -8.040626 8 C s 101 -7.712082 4 C s
257 -7.419260 10 C px 131 -7.308482 5 C px
372 5.671242 14 O s 104 -5.051188 4 C pz
Vector 117 Occ=0.000000D+00 E= 4.640647D-01
MO Center= 5.6D-02, 2.1D-01, 5.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 9.643171 13 O s 281 8.493694 11 C s
198 7.275760 8 C s 126 6.142575 5 C s
314 -6.122370 12 N s 315 -6.028554 12 N px
372 -5.683172 14 O s 155 -5.109685 6 C s
317 -4.275735 12 N pz 103 3.769605 4 C py
Vector 118 Occ=0.000000D+00 E= 4.879027D-01
MO Center= -3.3D-01, 9.4D-01, -4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.265384 6 C s 72 -18.643955 3 O s
14 16.536829 1 O s 45 14.781736 2 N py
101 -14.678818 4 C s 314 10.951842 12 N s
343 -9.875872 13 O s 46 8.191611 2 N pz
256 -8.139324 10 C s 103 -6.626843 4 C py
Vector 119 Occ=0.000000D+00 E= 4.935080D-01
MO Center= 2.5D-01, 4.0D-01, 2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.844591 2 N s 252 13.972596 10 C s
101 -13.275772 4 C s 72 -11.548486 3 O s
103 -9.799350 4 C py 97 -9.214167 4 C s
198 -9.186261 8 C s 159 7.962672 6 C s
343 -7.858667 13 O s 257 6.150201 10 C px
Vector 120 Occ=0.000000D+00 E= 4.976336D-01
MO Center= -4.4D-01, -3.9D-01, -8.7D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 20.759497 13 O s 372 -18.893969 14 O s
72 -16.889638 3 O s 256 16.363884 10 C s
317 -15.230232 12 N pz 14 15.149838 1 O s
257 15.077759 10 C px 315 -15.151286 12 N px
45 14.828806 2 N py 259 14.618544 10 C pz
Vector 121 Occ=0.000000D+00 E= 5.187633D-01
MO Center= 1.9D-01, 4.4D-01, 4.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.240726 2 N s 72 -7.760756 3 O s
198 -7.588195 8 C s 372 -7.529085 14 O s
317 -5.849138 12 N pz 343 5.806657 13 O s
101 -5.326494 4 C s 259 4.509373 10 C pz
161 -3.848799 6 C py 288 -3.841992 11 C pz
Vector 122 Occ=0.000000D+00 E= 5.249413D-01
MO Center= 1.6D-01, 5.2D-01, 3.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 13.647633 12 N s 161 -10.306047 6 C py
103 9.325454 4 C py 198 -9.141146 8 C s
131 9.084023 5 C px 130 8.676543 5 C s
72 7.648144 3 O s 159 -7.544349 6 C s
258 7.297625 10 C py 101 6.900634 4 C s
Vector 123 Occ=0.000000D+00 E= 5.294574D-01
MO Center= -3.8D-02, -6.2D-02, 7.7D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.555408 8 C s 159 13.073670 6 C s
130 -10.898114 5 C s 372 9.364492 14 O s
256 -9.311077 10 C s 257 -8.446897 10 C px
259 -8.386388 10 C pz 315 6.520193 12 N px
317 6.020527 12 N pz 101 -5.803283 4 C s
Vector 124 Occ=0.000000D+00 E= 5.395733D-01
MO Center= 4.3D-01, 7.9D-01, 4.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.370598 6 C s 101 -13.499240 4 C s
103 -11.178581 4 C py 198 -9.580564 8 C s
45 9.470199 2 N py 72 -8.618859 3 O s
14 8.115107 1 O s 155 -7.829025 6 C s
314 -7.810795 12 N s 287 6.667493 11 C py
Vector 125 Occ=0.000000D+00 E= 5.528063D-01
MO Center= -2.8D-01, -2.1D-01, -6.6D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.159957 8 C s 256 -18.501192 10 C s
257 -13.497796 10 C px 130 -11.800376 5 C s
259 -11.177317 10 C pz 43 10.141289 2 N s
159 8.157770 6 C s 343 -7.338370 13 O s
285 -7.261858 11 C s 14 -7.021005 1 O s
Vector 126 Occ=0.000000D+00 E= 5.582019D-01
MO Center= 4.0D-01, 2.5D-01, 3.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.731338 6 C s 281 -11.898315 11 C s
155 -10.719796 6 C s 161 -10.591651 6 C py
130 9.546400 5 C s 198 -9.573260 8 C s
256 -8.134548 10 C s 314 8.113583 12 N s
194 7.866991 8 C s 200 -7.414541 8 C py
Vector 127 Occ=0.000000D+00 E= 5.623530D-01
MO Center= -9.7D-02, 5.0D-01, -5.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.220769 8 C s 252 10.169036 10 C s
130 -7.818242 5 C s 257 -7.317864 10 C px
372 6.588332 14 O s 259 -5.733703 10 C pz
281 -5.520876 11 C s 43 -5.352276 2 N s
256 -5.321596 10 C s 126 5.119201 5 C s
Vector 128 Occ=0.000000D+00 E= 5.705885D-01
MO Center= -9.8D-02, -4.0D-02, -4.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.664423 8 C s 130 -10.763374 5 C s
372 7.779646 14 O s 343 -7.472867 13 O s
252 7.123850 10 C s 317 7.135809 12 N pz
256 -7.042551 10 C s 159 6.978179 6 C s
259 -6.696553 10 C pz 160 -5.726348 6 C px
Vector 129 Occ=0.000000D+00 E= 5.775270D-01
MO Center= -2.9D-03, 8.4D-01, 2.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.356356 2 N s 198 17.813486 8 C s
130 -15.968911 5 C s 161 14.302670 6 C py
97 -13.485680 4 C s 200 10.030447 8 C py
314 8.915603 12 N s 159 -8.540698 6 C s
126 8.191979 5 C s 131 -7.316804 5 C px
Vector 130 Occ=0.000000D+00 E= 5.976185D-01
MO Center= 6.1D-01, 7.9D-01, 6.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 11.089082 10 C s 161 8.070500 6 C py
200 6.723158 8 C py 257 6.628164 10 C px
287 -6.174264 11 C py 199 5.670323 8 C px
259 5.663682 10 C pz 133 -5.568366 5 C pz
159 -5.253620 6 C s 155 -4.481561 6 C s
Vector 131 Occ=0.000000D+00 E= 6.060875D-01
MO Center= 1.9D-01, -6.1D-03, -9.4D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.674972 6 C s 43 10.020756 2 N s
256 -9.554828 10 C s 101 -8.008941 4 C s
257 -5.798887 10 C px 103 -5.579097 4 C py
97 -5.073920 4 C s 200 -4.375201 8 C py
287 4.199506 11 C py 14 -3.650248 1 O s
Vector 132 Occ=0.000000D+00 E= 6.138704D-01
MO Center= 6.5D-01, 7.2D-01, 8.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.068128 2 N s 132 5.421836 5 C py
257 -5.041287 10 C px 256 -4.841611 10 C s
314 4.756697 12 N s 159 4.673438 6 C s
390 -4.465219 15 H s 155 4.185073 6 C s
14 -4.061914 1 O s 161 -4.023900 6 C py
Vector 133 Occ=0.000000D+00 E= 6.275112D-01
MO Center= 4.6D-01, 5.4D-01, 7.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.389113 12 N s 194 9.925459 8 C s
132 -7.856890 5 C py 155 -7.374536 6 C s
126 -6.917229 5 C s 343 -6.881776 13 O s
159 -6.368689 6 C s 258 6.199134 10 C py
72 6.133571 3 O s 198 -6.088268 8 C s
Vector 134 Occ=0.000000D+00 E= 6.394005D-01
MO Center= 5.6D-01, 1.6D-01, 3.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.852715 6 C s 194 12.252112 8 C s
314 11.791144 12 N s 101 -10.139149 4 C s
256 -9.153253 10 C s 155 -6.937748 6 C s
43 6.567764 2 N s 259 -6.484276 10 C pz
252 -5.795231 10 C s 343 -5.739152 13 O s
Vector 135 Occ=0.000000D+00 E= 6.534698D-01
MO Center= 4.9D-01, 1.0D+00, 4.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.957136 5 C s 198 -8.543586 8 C s
314 -8.570710 12 N s 43 -5.700008 2 N s
160 5.447522 6 C px 343 5.414469 13 O s
97 4.442535 4 C s 161 -4.166193 6 C py
285 3.964029 11 C s 101 3.847594 4 C s
Vector 136 Occ=0.000000D+00 E= 6.680290D-01
MO Center= 1.1D+00, 5.5D-01, 1.0D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.888082 6 C s 101 -17.190187 4 C s
160 -8.813649 6 C px 104 -8.615328 4 C pz
102 -7.825890 4 C px 155 -7.691440 6 C s
162 -7.671166 6 C pz 132 7.168988 5 C py
103 -7.052110 4 C py 256 -6.608779 10 C s
Vector 137 Occ=0.000000D+00 E= 6.750699D-01
MO Center= 2.4D-02, -1.0D-01, -6.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.990124 12 N s 256 -6.593397 10 C s
252 -6.550747 10 C s 97 -5.914245 4 C s
343 -5.623934 13 O s 101 5.039759 4 C s
159 -4.971959 6 C s 103 4.876027 4 C py
131 4.594624 5 C px 132 -4.330191 5 C py
Vector 138 Occ=0.000000D+00 E= 6.860315D-01
MO Center= 9.8D-01, 8.9D-01, 9.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.385970 2 N s 281 11.412561 11 C s
126 10.194005 5 C s 132 9.782651 5 C py
97 -7.684718 4 C s 198 7.679762 8 C s
155 -7.399823 6 C s 194 7.433898 8 C s
161 -5.825163 6 C py 390 -5.583422 15 H s
Vector 139 Occ=0.000000D+00 E= 6.948462D-01
MO Center= 7.5D-02, 1.1D+00, -9.9D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.958451 8 C s 97 14.800877 4 C s
43 -12.950394 2 N s 130 -10.567458 5 C s
101 9.438246 4 C s 287 7.759206 11 C py
256 -6.196435 10 C s 194 5.640602 8 C s
281 -5.503954 11 C s 39 5.461847 2 N s
Vector 140 Occ=0.000000D+00 E= 7.180993D-01
MO Center= 3.5D-01, -1.1D-02, 6.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 14.058323 10 C s 194 -12.510351 8 C s
281 -10.660537 11 C s 198 8.098178 8 C s
97 7.339678 4 C s 161 6.148030 6 C py
130 -5.853431 5 C s 126 5.481487 5 C s
131 -4.746975 5 C px 101 -4.489025 4 C s
Vector 141 Occ=0.000000D+00 E= 7.302678D-01
MO Center= -1.2D-01, -3.1D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 15.754604 10 C s 126 14.807819 5 C s
97 -11.193042 4 C s 159 -9.081340 6 C s
259 8.908554 10 C pz 314 -8.930316 12 N s
198 -8.354010 8 C s 310 8.134228 12 N s
257 7.754040 10 C px 194 7.523752 8 C s
Vector 142 Occ=0.000000D+00 E= 7.337090D-01
MO Center= 1.5D-01, 2.0D-01, 4.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.498066 4 C s 159 -12.673388 6 C s
161 -11.038148 6 C py 131 10.462644 5 C px
133 8.689300 5 C pz 155 8.486564 6 C s
97 -7.875994 4 C s 160 6.970676 6 C px
104 6.773699 4 C pz 310 -6.508779 12 N s
Vector 143 Occ=0.000000D+00 E= 7.452972D-01
MO Center= 2.9D-01, 1.6D-01, 2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 16.457407 10 C s 256 14.754575 10 C s
159 -13.730992 6 C s 281 -12.600191 11 C s
198 -12.115901 8 C s 314 -10.729684 12 N s
257 7.001371 10 C px 259 6.401797 10 C pz
130 6.261561 5 C s 200 5.833829 8 C py
Vector 144 Occ=0.000000D+00 E= 7.578940D-01
MO Center= -3.7D-02, -3.9D-02, 2.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.297338 4 C s 126 -11.394119 5 C s
155 10.079907 6 C s 159 -9.407212 6 C s
198 -8.773451 8 C s 256 8.340156 10 C s
281 -7.274892 11 C s 310 6.551148 12 N s
130 6.387145 5 C s 257 4.762093 10 C px
Vector 145 Occ=0.000000D+00 E= 7.676186D-01
MO Center= -7.3D-02, 1.1D+00, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.054669 5 C s 159 -10.007099 6 C s
39 9.782251 2 N s 101 8.163085 4 C s
155 7.829408 6 C s 198 -7.779293 8 C s
194 -6.926988 8 C s 252 6.406183 10 C s
161 -6.119426 6 C py 130 6.063399 5 C s
Vector 146 Occ=0.000000D+00 E= 7.947621D-01
MO Center= 2.6D-01, 2.7D-01, 5.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 13.255552 11 C s 97 -5.718194 4 C s
99 5.140577 4 C py 252 -5.142148 10 C s
314 -4.562454 12 N s 155 -4.009059 6 C s
101 -3.546464 4 C s 227 3.016133 9 O s
157 -2.956457 6 C py 127 2.910824 5 C px
Vector 147 Occ=0.000000D+00 E= 8.007923D-01
MO Center= 2.0D-01, 2.6D-01, 4.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 19.853246 11 C s 97 -11.478847 4 C s
155 -9.540795 6 C s 257 8.947981 10 C px
159 -8.832740 6 C s 252 -7.899145 10 C s
256 7.605117 10 C s 194 6.747919 8 C s
198 -5.664043 8 C s 43 4.910251 2 N s
Vector 148 Occ=0.000000D+00 E= 8.128025D-01
MO Center= -1.7D-01, -1.4D-01, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 13.759677 11 C py 198 11.098770 8 C s
99 10.906114 4 C py 97 -10.398527 4 C s
252 10.305815 10 C s 253 -7.546988 10 C px
130 -6.522597 5 C s 256 -6.170286 10 C s
257 -5.995009 10 C px 196 -5.740382 8 C py
Vector 149 Occ=0.000000D+00 E= 8.277581D-01
MO Center= 5.5D-01, 2.3D-01, 4.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -9.507478 11 C s 97 9.243693 4 C s
198 -9.071014 8 C s 130 8.598313 5 C s
101 8.048514 4 C s 159 -8.064985 6 C s
252 7.744263 10 C s 161 -7.690345 6 C py
253 7.222770 10 C px 283 -6.609098 11 C py
Vector 150 Occ=0.000000D+00 E= 8.442854D-01
MO Center= -6.8D-01, 1.9D+00, -1.2D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.741035 6 C s 101 -8.294157 4 C s
198 -6.900451 8 C s 102 -6.710759 4 C px
44 4.316799 2 N px 43 4.229009 2 N s
130 4.127757 5 C s 161 -3.289043 6 C py
314 3.261896 12 N s 283 2.924174 11 C py
Vector 151 Occ=0.000000D+00 E= 8.509754D-01
MO Center= -2.9D-01, -1.7D+00, 3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 10.412527 10 C s 281 -8.043974 11 C s
257 6.811259 10 C px 256 6.177330 10 C s
103 -5.958186 4 C py 200 5.586742 8 C py
161 5.054592 6 C py 258 -4.865896 10 C py
283 4.256789 11 C py 315 -4.040119 12 N px
Vector 152 Occ=0.000000D+00 E= 8.677889D-01
MO Center= 7.2D-01, 8.1D-02, 2.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.670131 8 C s 101 11.555349 4 C s
159 -9.573814 6 C s 130 -6.621164 5 C s
227 -6.619617 9 O s 196 -6.471598 8 C py
254 6.222293 10 C py 195 6.023606 8 C px
314 5.968016 12 N s 104 5.574631 4 C pz
Vector 153 Occ=0.000000D+00 E= 8.838959D-01
MO Center= -2.5D-01, -1.3D+00, 2.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 11.602802 12 N s 310 -6.653086 12 N s
252 6.080639 10 C s 312 -4.616189 12 N py
287 4.324911 11 C py 372 -4.289309 14 O s
39 3.677657 2 N s 343 -3.686398 13 O s
254 -3.631894 10 C py 195 3.340133 8 C px
Vector 154 Occ=0.000000D+00 E= 8.921512D-01
MO Center= -5.9D-01, 1.3D+00, -8.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.445699 6 C s 43 14.991417 2 N s
101 -11.113301 4 C s 97 8.288167 4 C s
256 -7.356512 10 C s 314 6.893544 12 N s
39 -6.645814 2 N s 14 -5.859534 1 O s
72 -4.107640 3 O s 200 -4.063093 8 C py
Vector 155 Occ=0.000000D+00 E= 9.116645D-01
MO Center= 4.4D-01, 1.6D-02, 4.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.430364 6 C s 97 12.401923 4 C s
281 -10.999876 11 C s 101 -10.010332 4 C s
314 7.945182 12 N s 194 -7.870682 8 C s
126 -7.746989 5 C s 256 -5.678136 10 C s
155 5.183311 6 C s 160 -4.579999 6 C px
Vector 156 Occ=0.000000D+00 E= 9.235899D-01
MO Center= 4.5D-01, 2.8D-01, 3.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.706470 6 C s 126 8.427724 5 C s
314 5.797769 12 N s 196 5.752903 8 C py
223 4.768863 9 O s 281 4.750302 11 C s
128 -4.710533 5 C py 39 -3.827690 2 N s
195 -3.796147 8 C px 227 3.471187 9 O s
Vector 157 Occ=0.000000D+00 E= 9.602417D-01
MO Center= 7.7D-02, 4.7D-01, -7.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.180504 4 C s 39 -7.754827 2 N s
281 -5.818788 11 C s 283 -5.694291 11 C py
252 -5.454715 10 C s 310 5.148181 12 N s
100 -3.698098 4 C pz 72 2.999000 3 O s
43 -2.942387 2 N s 68 2.723046 3 O s
Vector 158 Occ=0.000000D+00 E= 9.779566D-01
MO Center= 5.2D-01, -4.0D-01, 5.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 15.557514 10 C s 155 14.548878 6 C s
126 -13.779390 5 C s 281 -10.670826 11 C s
194 -6.916091 8 C s 156 -6.154138 6 C px
128 5.822224 5 C py 97 5.695687 4 C s
195 5.423935 8 C px 158 -4.136942 6 C pz
Vector 159 Occ=0.000000D+00 E= 9.964710D-01
MO Center= 1.7D-01, 4.8D-02, 2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 17.233395 11 C s 155 -15.117223 6 C s
126 12.844801 5 C s 252 -11.588683 10 C s
159 -10.203006 6 C s 39 -9.156119 2 N s
194 8.621438 8 C s 254 -8.557642 10 C py
128 -7.668534 5 C py 100 -7.261054 4 C pz
Vector 160 Occ=0.000000D+00 E= 9.976777D-01
MO Center= 4.2D-01, 7.7D-01, 2.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.582897 6 C s 252 9.263078 10 C s
126 -7.627296 5 C s 281 -6.428350 11 C s
194 -5.707645 8 C s 196 -4.189514 8 C py
158 -4.038143 6 C pz 283 3.450184 11 C py
128 3.184567 5 C py 157 -3.127921 6 C py
Vector 161 Occ=0.000000D+00 E= 1.013620D+00
MO Center= 5.1D-02, 3.6D-01, 1.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.129160 6 C s 198 4.719625 8 C s
253 -4.418880 10 C px 256 -4.052331 10 C s
310 3.782144 12 N s 343 -3.749879 13 O s
97 3.692322 4 C s 195 -3.322734 8 C px
130 -3.024549 5 C s 194 2.800436 8 C s
Vector 162 Occ=0.000000D+00 E= 1.035370D+00
MO Center= -2.8D-01, -1.9D+00, 5.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 7.104843 12 N s 343 -6.389955 13 O s
314 4.368523 12 N s 198 4.308236 8 C s
372 -3.995869 14 O s 101 3.376072 4 C s
159 -3.160517 6 C s 342 2.571225 13 O pz
257 -2.445768 10 C px 133 2.400593 5 C pz
Vector 163 Occ=0.000000D+00 E= 1.048525D+00
MO Center= -8.9D-02, 1.1D+00, -3.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -4.823425 11 C s 100 4.422994 4 C pz
72 3.922393 3 O s 126 -3.579649 5 C s
41 -3.493795 2 N py 68 3.450050 3 O s
98 3.267442 4 C px 198 3.081169 8 C s
45 -3.009320 2 N py 70 -2.519576 3 O py
Vector 164 Occ=0.000000D+00 E= 1.056292D+00
MO Center= -4.9D-01, -3.6D-01, -4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.307598 6 C s 256 -6.798387 10 C s
257 -5.292803 10 C px 200 -5.264770 8 C py
199 -3.852894 8 C px 201 -3.093786 8 C pz
281 3.036124 11 C s 160 2.990083 6 C px
43 -2.854598 2 N s 254 -2.818762 10 C py
Vector 165 Occ=0.000000D+00 E= 1.066401D+00
MO Center= 1.1D-01, 6.9D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.049402 5 C s 198 -5.038498 8 C s
159 -4.852821 6 C s 155 -4.407025 6 C s
130 3.477973 5 C s 252 -2.883318 10 C s
99 -2.685558 4 C py 257 2.691347 10 C px
227 2.645194 9 O s 97 -2.262824 4 C s
Vector 166 Occ=0.000000D+00 E= 1.069757D+00
MO Center= -3.9D-01, 2.1D-01, -5.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 6.883153 6 C py 200 6.167848 8 C py
101 -5.796726 4 C s 97 -5.604896 4 C s
256 5.565217 10 C s 131 -5.422354 5 C px
39 5.055116 2 N s 133 -4.988106 5 C pz
103 -4.789241 4 C py 126 4.409047 5 C s
Vector 167 Occ=0.000000D+00 E= 1.078834D+00
MO Center= -1.3D-01, 2.7D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.345947 4 C s 159 -16.052058 6 C s
252 10.299813 10 C s 131 9.007309 5 C px
133 8.964011 5 C pz 281 -8.918281 11 C s
103 8.716835 4 C py 43 -7.932833 2 N s
198 7.335934 8 C s 161 -7.097803 6 C py
Vector 168 Occ=0.000000D+00 E= 1.086038D+00
MO Center= 6.1D-02, -9.5D-02, -3.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.863463 2 N s 72 -8.091957 3 O s
159 7.934213 6 C s 314 7.897372 12 N s
101 -7.605432 4 C s 39 6.482374 2 N s
343 -4.841953 13 O s 14 -4.711121 1 O s
131 -3.490915 5 C px 99 -3.327888 4 C py
Vector 169 Occ=0.000000D+00 E= 1.094444D+00
MO Center= 2.8D-01, -4.7D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 5.935270 14 O s 343 -4.573237 13 O s
159 -4.409364 6 C s 256 3.884391 10 C s
311 3.498006 12 N px 317 3.488735 12 N pz
199 3.357295 8 C px 39 -3.046214 2 N s
313 2.924205 12 N pz 200 2.872866 8 C py
Vector 170 Occ=0.000000D+00 E= 1.101747D+00
MO Center= 3.4D-01, -5.9D-01, 4.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.333016 8 C s 126 7.170344 5 C s
155 -6.713992 6 C s 256 5.570620 10 C s
97 -5.226381 4 C s 159 -4.860474 6 C s
257 3.941668 10 C px 128 -3.895332 5 C py
161 3.564760 6 C py 72 3.475905 3 O s
Vector 171 Occ=0.000000D+00 E= 1.105972D+00
MO Center= -3.6D-01, 6.1D-01, -4.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 10.220818 11 C s 97 -8.431530 4 C s
99 7.096502 4 C py 39 -4.923462 2 N s
43 -4.252674 2 N s 257 -4.145202 10 C px
126 4.094924 5 C s 259 -3.654154 10 C pz
256 -3.441335 10 C s 252 -3.361856 10 C s
Vector 172 Occ=0.000000D+00 E= 1.114374D+00
MO Center= 3.5D-01, 3.3D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.212674 2 N s 14 -7.359733 1 O s
194 -5.273124 8 C s 198 5.243540 8 C s
252 5.098058 10 C s 372 4.891983 14 O s
200 4.059918 8 C py 130 -3.862562 5 C s
68 3.531746 3 O s 97 -3.488393 4 C s
Vector 173 Occ=0.000000D+00 E= 1.122055D+00
MO Center= -4.8D-01, 6.4D-01, -5.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.932433 4 C s 159 -9.023274 6 C s
281 -9.037066 11 C s 101 8.276183 4 C s
314 6.394882 12 N s 131 5.455032 5 C px
99 -4.874690 4 C py 104 4.624552 4 C pz
103 4.547962 4 C py 252 -4.392698 10 C s
Vector 174 Occ=0.000000D+00 E= 1.127743D+00
MO Center= -2.3D-01, 3.9D-02, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.365195 8 C s 159 10.342300 6 C s
194 -9.657754 8 C s 97 8.700983 4 C s
130 -6.809820 5 C s 14 -6.572311 1 O s
101 -6.519265 4 C s 256 -5.448739 10 C s
126 -5.039587 5 C s 72 4.911909 3 O s
Vector 175 Occ=0.000000D+00 E= 1.136095D+00
MO Center= -3.9D-01, -2.4D-01, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.519983 8 C s 314 -8.218123 12 N s
372 8.069723 14 O s 130 -7.906378 5 C s
194 5.718507 8 C s 126 5.593593 5 C s
43 5.440088 2 N s 155 -5.341078 6 C s
161 4.552859 6 C py 339 -4.168972 13 O s
Vector 176 Occ=0.000000D+00 E= 1.145781D+00
MO Center= 6.8D-01, -3.7D-01, 4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.818211 4 C s 198 9.674438 8 C s
343 -9.392705 13 O s 194 7.469594 8 C s
256 -6.993070 10 C s 159 -6.225819 6 C s
372 5.886250 14 O s 252 -5.821408 10 C s
281 5.790736 11 C s 97 -5.449436 4 C s
Vector 177 Occ=0.000000D+00 E= 1.153438D+00
MO Center= -5.8D-01, 6.3D-01, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.696471 1 O s 43 -10.035475 2 N s
281 -8.632360 11 C s 372 5.877471 14 O s
97 5.472077 4 C s 343 -5.495731 13 O s
252 5.071134 10 C s 159 4.845296 6 C s
46 4.690996 2 N pz 104 -4.542483 4 C pz
Vector 178 Occ=0.000000D+00 E= 1.162050D+00
MO Center= 2.6D-01, -5.4D-01, 6.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.707563 6 C s 194 9.441763 8 C s
101 -9.197371 4 C s 198 -7.690022 8 C s
252 -7.202826 10 C s 372 6.198199 14 O s
126 5.515510 5 C s 343 -4.868821 13 O s
104 -4.322161 4 C pz 130 4.307035 5 C s
Vector 179 Occ=0.000000D+00 E= 1.172722D+00
MO Center= -5.5D-01, -1.5D+00, 1.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 15.667599 12 N s 101 -13.431521 4 C s
198 -12.565244 8 C s 159 11.388893 6 C s
252 7.580919 10 C s 343 -7.113507 13 O s
130 6.415265 5 C s 258 5.314114 10 C py
43 5.116488 2 N s 257 5.117738 10 C px
Vector 180 Occ=0.000000D+00 E= 1.178265D+00
MO Center= -1.4D-01, 8.3D-01, -3.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.300586 3 O s 43 -9.285828 2 N s
130 9.005242 5 C s 281 8.453687 11 C s
198 -8.205344 8 C s 126 -7.674003 5 C s
314 -6.286453 12 N s 99 5.062814 4 C py
45 -5.022116 2 N py 252 4.654127 10 C s
Vector 181 Occ=0.000000D+00 E= 1.188861D+00
MO Center= 2.7D-01, 2.5D-01, 2.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.943669 4 C s 126 -8.568628 5 C s
72 -6.897197 3 O s 45 6.670793 2 N py
14 5.787977 1 O s 103 -4.911680 4 C py
159 4.770490 6 C s 128 4.539873 5 C py
194 -4.281829 8 C s 101 -3.605936 4 C s
Vector 182 Occ=0.000000D+00 E= 1.197693D+00
MO Center= 6.4D-01, -1.5D-02, 5.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.439811 6 C s 126 -13.140848 5 C s
256 -12.042641 10 C s 101 -7.600515 4 C s
257 -7.530935 10 C px 200 -7.339376 8 C py
43 7.160498 2 N s 97 7.083088 4 C s
194 -6.864410 8 C s 252 5.126005 10 C s
Vector 183 Occ=0.000000D+00 E= 1.205998D+00
MO Center= 1.5D+00, -1.1D+00, 8.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -18.742950 10 C s 159 17.130970 6 C s
200 -13.056132 8 C py 257 -12.092825 10 C px
161 -7.662488 6 C py 199 -7.657529 8 C px
259 -7.491897 10 C pz 201 -7.107738 8 C pz
198 6.550233 8 C s 287 4.720326 11 C py
Vector 184 Occ=0.000000D+00 E= 1.213844D+00
MO Center= -2.5D-01, -3.1D-01, -1.7D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 11.097375 12 N s 101 8.446132 4 C s
159 -8.477134 6 C s 368 7.885108 14 O s
72 6.739600 3 O s 103 6.242102 4 C py
10 -5.478423 1 O s 281 4.973963 11 C s
99 4.877321 4 C py 252 4.780127 10 C s
Vector 185 Occ=0.000000D+00 E= 1.225919D+00
MO Center= 1.2D-01, 6.3D-01, 1.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.863627 8 C s 281 11.522272 11 C s
97 -11.349389 4 C s 155 -9.808360 6 C s
99 8.632911 4 C py 283 7.244529 11 C py
14 -5.798006 1 O s 198 -5.508679 8 C s
314 -4.943954 12 N s 130 4.639655 5 C s
Vector 186 Occ=0.000000D+00 E= 1.229949D+00
MO Center= 1.5D-01, 2.4D-01, 6.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 7.072870 10 C s 257 6.465794 10 C px
198 -6.299221 8 C s 126 -5.601337 5 C s
281 5.060944 11 C s 101 -4.925453 4 C s
200 4.896482 8 C py 223 -4.869332 9 O s
14 4.364493 1 O s 199 3.658300 8 C px
Vector 187 Occ=0.000000D+00 E= 1.245748D+00
MO Center= -3.3D-01, 3.0D-01, -2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 11.533521 10 C s 159 -8.466602 6 C s
283 7.547548 11 C py 155 6.212173 6 C s
195 5.579854 8 C px 256 5.452601 10 C s
223 -5.404277 9 O s 97 -4.923964 4 C s
314 -4.747043 12 N s 101 4.637632 4 C s
Vector 188 Occ=0.000000D+00 E= 1.249694D+00
MO Center= 1.2D-01, 6.7D-01, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.392000 1 O s 72 -12.593390 3 O s
45 10.026440 2 N py 198 -9.494489 8 C s
159 9.439969 6 C s 97 6.133516 4 C s
130 5.674918 5 C s 161 -4.886543 6 C py
99 -4.829678 4 C py 283 -4.818204 11 C py
Vector 189 Occ=0.000000D+00 E= 1.259529D+00
MO Center= 1.8D-01, 5.4D-01, 3.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.720977 8 C s 194 -10.977350 8 C s
130 -9.230928 5 C s 157 -7.380011 6 C py
161 7.045594 6 C py 252 5.628493 10 C s
127 5.586273 5 C px 43 -5.552400 2 N s
72 5.558742 3 O s 159 -5.492729 6 C s
Vector 190 Occ=0.000000D+00 E= 1.271468D+00
MO Center= -1.2D-01, -9.2D-01, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 15.214386 13 O s 126 13.365426 5 C s
372 -12.968658 14 O s 43 -11.412411 2 N s
155 -9.855863 6 C s 281 9.419173 11 C s
317 -9.341076 12 N pz 315 -8.743163 12 N px
159 -7.260061 6 C s 252 -7.196492 10 C s
Vector 191 Occ=0.000000D+00 E= 1.280637D+00
MO Center= -3.5D-01, 3.9D-01, -4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 11.850016 14 O s 343 -10.330231 13 O s
256 -10.097917 10 C s 43 -9.733317 2 N s
10 -9.106272 1 O s 259 -9.067894 10 C pz
159 8.769696 6 C s 317 8.735502 12 N pz
257 -8.055113 10 C px 315 7.869622 12 N px
Vector 192 Occ=0.000000D+00 E= 1.288118D+00
MO Center= -1.2D-02, 7.6D-01, 1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.615972 5 C s 252 -9.950542 10 C s
155 -9.821648 6 C s 281 7.803721 11 C s
194 7.045714 8 C s 198 6.855148 8 C s
343 -6.034619 13 O s 128 -4.300753 5 C py
14 -4.182060 1 O s 314 4.172842 12 N s
Vector 193 Occ=0.000000D+00 E= 1.304197D+00
MO Center= -1.5D-01, -8.2D-01, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 12.976237 12 N s 343 -7.942688 13 O s
43 7.495903 2 N s 252 -7.318648 10 C s
256 -7.224816 10 C s 159 6.019777 6 C s
339 5.799650 13 O s 310 -5.703721 12 N s
259 -5.602553 10 C pz 281 5.542469 11 C s
Vector 194 Occ=0.000000D+00 E= 1.305348D+00
MO Center= -3.2D-01, 1.7D+00, -5.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.308674 3 O s 68 -11.216999 3 O s
252 -11.174656 10 C s 45 -10.265599 2 N py
101 9.357492 4 C s 14 -9.239574 1 O s
103 8.225719 4 C py 99 -6.414487 4 C py
343 -5.813742 13 O s 43 -5.711133 2 N s
Vector 195 Occ=0.000000D+00 E= 1.319841D+00
MO Center= 3.8D-01, -3.8D-01, 2.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -20.613727 11 C s 97 19.789982 4 C s
252 17.868593 10 C s 155 15.762193 6 C s
126 -12.886763 5 C s 195 11.840735 8 C px
223 -10.439920 9 O s 194 -8.300421 8 C s
314 -8.275492 12 N s 343 7.914858 13 O s
Vector 196 Occ=0.000000D+00 E= 1.338948D+00
MO Center= 3.7D-02, -3.7D-01, 3.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.994220 8 C s 372 9.529080 14 O s
281 9.296770 11 C s 130 -9.116226 5 C s
194 -8.544185 8 C s 252 8.124512 10 C s
126 6.116800 5 C s 339 6.038998 13 O s
314 -5.881599 12 N s 368 -5.665669 14 O s
Vector 197 Occ=0.000000D+00 E= 1.346346D+00
MO Center= 2.3D-02, 2.8D-01, 2.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.598405 8 C s 256 -10.641883 10 C s
159 10.123759 6 C s 155 -9.606828 6 C s
252 9.230380 10 C s 43 8.854481 2 N s
97 -8.523284 4 C s 257 -7.686101 10 C px
126 7.444083 5 C s 259 -7.397630 10 C pz
Vector 198 Occ=0.000000D+00 E= 1.358664D+00
MO Center= 4.1D-01, 5.2D-01, 3.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 11.900717 11 C s 126 -10.286665 5 C s
252 -7.572204 10 C s 223 6.129313 9 O s
196 5.930372 8 C py 159 -4.246854 6 C s
161 -3.698436 6 C py 157 3.661167 6 C py
99 3.521879 4 C py 103 3.390218 4 C py
Vector 199 Occ=0.000000D+00 E= 1.365815D+00
MO Center= 4.2D-01, 7.6D-01, 4.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.993659 4 C s 194 9.158093 8 C s
43 -8.765186 2 N s 101 8.333887 4 C s
314 8.285575 12 N s 72 7.958281 3 O s
161 -7.993562 6 C py 103 7.303939 4 C py
131 6.575722 5 C px 343 -6.562251 13 O s
Vector 200 Occ=0.000000D+00 E= 1.380999D+00
MO Center= 6.3D-02, 2.9D-02, 1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 16.521377 11 C s 97 -12.988236 4 C s
99 8.980166 4 C py 283 6.475468 11 C py
194 5.127011 8 C s 314 -4.920217 12 N s
198 -4.787710 8 C s 161 -4.680964 6 C py
130 4.449906 5 C s 252 -4.335918 10 C s
Vector 201 Occ=0.000000D+00 E= 1.396373D+00
MO Center= 3.0D-01, 1.9D-01, 3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.503204 6 C s 101 8.296235 4 C s
281 8.245029 11 C s 97 -7.788271 4 C s
159 -6.860700 6 C s 314 -6.442945 12 N s
161 -5.315944 6 C py 131 5.118338 5 C px
127 -5.048118 5 C px 133 4.475725 5 C pz
Vector 202 Occ=0.000000D+00 E= 1.399350D+00
MO Center= 4.8D-01, 3.1D-01, 2.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.229631 4 C s 126 -13.148397 5 C s
43 -5.108712 2 N s 196 -4.900711 8 C py
155 4.584552 6 C s 72 4.527993 3 O s
281 -4.170303 11 C s 157 -4.112411 6 C py
252 3.942016 10 C s 100 3.641018 4 C pz
Vector 203 Occ=0.000000D+00 E= 1.424777D+00
MO Center= 1.4D-01, 4.9D-01, 1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.677622 4 C s 281 -10.088217 11 C s
159 9.050367 6 C s 314 6.464589 12 N s
43 -6.035685 2 N s 157 -6.063414 6 C py
253 -5.827810 10 C px 283 5.520140 11 C py
127 5.070954 5 C px 196 -4.998856 8 C py
Vector 204 Occ=0.000000D+00 E= 1.439664D+00
MO Center= 4.8D-01, 1.3D-01, 3.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.286888 6 C s 281 10.115068 11 C s
194 -8.760708 8 C s 196 -8.378067 8 C py
252 -7.561373 10 C s 198 5.822140 8 C s
223 -5.378455 9 O s 157 -5.328231 6 C py
256 -5.108080 10 C s 43 4.706588 2 N s
Vector 205 Occ=0.000000D+00 E= 1.464529D+00
MO Center= 4.7D-01, -1.8D-01, 4.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 22.966401 10 C s 281 -15.270041 11 C s
194 -14.662444 8 C s 126 -11.258808 5 C s
155 9.227807 6 C s 97 8.044568 4 C s
159 7.006333 6 C s 223 -5.426007 9 O s
310 -5.308049 12 N s 128 4.595674 5 C py
Vector 206 Occ=0.000000D+00 E= 1.479847D+00
MO Center= -1.4D-01, 1.0D+00, -2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.641309 4 C s 155 11.261671 6 C s
281 -8.529389 11 C s 194 -6.969498 8 C s
126 -6.629695 5 C s 314 -6.249078 12 N s
39 -5.696098 2 N s 252 5.573191 10 C s
310 4.638591 12 N s 151 -3.209569 6 C s
Vector 207 Occ=0.000000D+00 E= 1.486880D+00
MO Center= -3.6D-01, 3.8D-01, -4.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.161833 6 C s 101 -9.419220 4 C s
97 5.817313 4 C s 194 -5.310505 8 C s
155 -4.868739 6 C s 103 -4.834932 4 C py
104 -4.107824 4 C pz 131 -4.086238 5 C px
160 -3.934078 6 C px 343 3.897863 13 O s
Vector 208 Occ=0.000000D+00 E= 1.504889D+00
MO Center= -2.7D-01, 9.5D-01, -3.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -21.155155 11 C s 97 20.449467 4 C s
252 13.021095 10 C s 155 11.429551 6 C s
194 -9.308697 8 C s 126 -8.741902 5 C s
99 -8.612641 4 C py 43 -7.146246 2 N s
283 -6.569098 11 C py 195 5.461940 8 C px
Vector 209 Occ=0.000000D+00 E= 1.515916D+00
MO Center= -4.0D-01, -5.7D-01, -9.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 13.385586 11 C s 252 -9.843648 10 C s
97 -2.924382 4 C s 155 2.815483 6 C s
283 -2.728232 11 C py 253 2.677097 10 C px
282 2.611706 11 C px 195 2.536939 8 C px
156 -2.510751 6 C px 223 -2.427471 9 O s
Vector 210 Occ=0.000000D+00 E= 1.519437D+00
MO Center= 2.2D-01, 3.3D-01, 4.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.759533 6 C s 126 -6.313563 5 C s
283 5.536629 11 C py 161 5.286996 6 C py
252 4.996247 10 C s 99 4.943855 4 C py
194 -4.077373 8 C s 130 -3.974585 5 C s
97 -3.666190 4 C s 157 -3.431492 6 C py
Vector 211 Occ=0.000000D+00 E= 1.534028D+00
MO Center= -3.6D-02, -2.8D-01, 1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.162799 5 C s 155 -7.319374 6 C s
223 4.718294 9 O s 252 -4.101419 10 C s
97 -3.916529 4 C s 43 3.514347 2 N s
39 -3.477617 2 N s 198 3.102087 8 C s
100 -2.911262 4 C pz 195 -2.653956 8 C px
Vector 212 Occ=0.000000D+00 E= 1.556267D+00
MO Center= 1.4D-01, 6.5D-01, 2.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.010526 4 C s 155 10.526056 6 C s
159 -9.359960 6 C s 283 -8.330575 11 C py
126 -7.942815 5 C s 198 -7.619287 8 C s
281 -6.290601 11 C s 99 -6.233281 4 C py
101 6.183555 4 C s 132 -5.818673 5 C py
Vector 213 Occ=0.000000D+00 E= 1.605012D+00
MO Center= 5.2D-01, 8.1D-01, 7.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.362591 5 C s 198 6.872822 8 C s
314 -3.907546 12 N s 257 -3.361139 10 C px
101 3.293822 4 C s 132 3.096738 5 C py
256 -2.959602 10 C s 390 -2.927024 15 H s
160 2.672393 6 C px 177 -2.672580 7 H s
Vector 214 Occ=0.000000D+00 E= 1.613668D+00
MO Center= 4.7D-01, -1.9D-02, 4.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.523788 6 C s 126 -10.822922 5 C s
194 -10.675287 8 C s 196 -4.990647 8 C py
39 4.744096 2 N s 157 -4.166617 6 C py
254 3.704310 10 C py 281 -3.181061 11 C s
100 3.089389 4 C pz 158 -2.953432 6 C pz
Vector 215 Occ=0.000000D+00 E= 1.640182D+00
MO Center= 1.4D-01, 5.6D-01, 5.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.333538 6 C s 281 -7.243107 11 C s
252 6.170106 10 C s 194 -4.977594 8 C s
310 4.704794 12 N s 254 4.678405 10 C py
256 -4.310450 10 C s 101 -3.970032 4 C s
257 -3.667872 10 C px 223 -3.366404 9 O s
Vector 216 Occ=0.000000D+00 E= 1.676163D+00
MO Center= -4.7D-01, 6.5D-01, -4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.815666 2 N s 194 3.634109 8 C s
159 3.297921 6 C s 103 -2.803725 4 C py
198 -2.632320 8 C s 101 -2.550278 4 C s
41 -2.444532 2 N py 254 -2.417283 10 C py
310 -2.401210 12 N s 132 2.362920 5 C py
Vector 217 Occ=0.000000D+00 E= 1.693922D+00
MO Center= 9.1D-01, -3.2D-01, 5.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.291757 6 C s 281 -4.545718 11 C s
39 4.152270 2 N s 200 -3.513552 8 C py
126 -3.099846 5 C s 314 -3.038062 12 N s
256 -3.007515 10 C s 198 -2.916482 8 C s
257 -2.805286 10 C px 253 2.727298 10 C px
Vector 218 Occ=0.000000D+00 E= 1.705601D+00
MO Center= 3.5D-01, -6.8D-01, 3.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 10.824781 11 C s 310 -9.299075 12 N s
126 8.638891 5 C s 155 -8.156488 6 C s
194 7.385577 8 C s 254 -7.045539 10 C py
39 -6.953694 2 N s 312 -5.103992 12 N py
159 4.392861 6 C s 252 -3.808909 10 C s
Vector 219 Occ=0.000000D+00 E= 1.715414D+00
MO Center= 3.3D-01, 5.4D-01, 5.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -5.202579 11 C s 155 4.877496 6 C s
39 3.831406 2 N s 42 3.706059 2 N pz
99 -3.254875 4 C py 103 -2.408068 4 C py
161 2.399534 6 C py 196 -2.252554 8 C py
126 -2.184212 5 C s 100 2.155968 4 C pz
Vector 220 Occ=0.000000D+00 E= 1.734065D+00
MO Center= -2.3D-01, -8.1D-01, 4.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 7.175323 11 C py 99 5.863715 4 C py
97 -4.855004 4 C s 196 -3.948821 8 C py
281 3.843712 11 C s 198 -3.390554 8 C s
223 -3.209587 9 O s 252 3.213022 10 C s
253 -2.852363 10 C px 155 2.788114 6 C s
Vector 221 Occ=0.000000D+00 E= 1.762369D+00
MO Center= 3.7D-01, -2.9D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.309160 6 C s 310 3.884798 12 N s
101 -3.772192 4 C s 41 -3.716999 2 N py
194 -3.530066 8 C s 100 3.441134 4 C pz
103 -2.843345 4 C py 252 2.826186 10 C s
126 -2.626072 5 C s 68 2.205166 3 O s
Vector 222 Occ=0.000000D+00 E= 1.793759D+00
MO Center= 1.2D-02, -1.5D+00, 4.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 4.131796 14 O s 281 4.048388 11 C s
313 4.002141 12 N pz 311 3.947606 12 N px
310 -3.787062 12 N s 339 -3.590979 13 O s
252 -3.536934 10 C s 39 -3.031519 2 N s
314 2.495426 12 N s 43 2.469009 2 N s
Vector 223 Occ=0.000000D+00 E= 1.815471D+00
MO Center= -5.4D-01, 8.8D-01, -5.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 4.135564 2 N pz 99 -4.135897 4 C py
10 4.011740 1 O s 43 3.442044 2 N s
126 -3.454885 5 C s 155 3.124345 6 C s
281 -3.077979 11 C s 41 2.763933 2 N py
68 -2.616301 3 O s 40 2.334918 2 N px
Vector 224 Occ=0.000000D+00 E= 1.824147D+00
MO Center= -5.8D-01, 4.3D-01, -7.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.554817 2 N py 252 4.098554 10 C s
68 -4.010324 3 O s 10 3.073519 1 O s
42 2.818642 2 N pz 43 -2.417464 2 N s
100 -2.256126 4 C pz 310 -2.219400 12 N s
314 1.999588 12 N s 101 1.948998 4 C s
Vector 225 Occ=0.000000D+00 E= 1.848302D+00
MO Center= -3.8D-01, 2.6D-02, -2.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -8.666317 12 N s 310 8.155094 12 N s
256 7.067218 10 C s 198 -3.882055 8 C s
97 3.723153 4 C s 126 3.645032 5 C s
259 3.488215 10 C pz 257 3.217064 10 C px
39 -3.142050 2 N s 200 3.100805 8 C py
Vector 226 Occ=0.000000D+00 E= 1.851321D+00
MO Center= -3.9D-01, 4.5D-01, -4.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.615552 2 N s 43 -7.868131 2 N s
159 -6.002333 6 C s 310 5.631993 12 N s
314 -4.801410 12 N s 101 4.616969 4 C s
97 -4.560146 4 C s 283 4.492578 11 C py
256 4.118686 10 C s 155 3.372179 6 C s
Vector 227 Occ=0.000000D+00 E= 1.887479D+00
MO Center= -3.8D-01, -1.2D-02, -1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 7.159284 12 N s 99 -5.169323 4 C py
155 5.186761 6 C s 97 5.069335 4 C s
283 -5.026817 11 C py 281 -4.530130 11 C s
314 -4.032593 12 N s 126 -2.683752 5 C s
256 2.519101 10 C s 127 -2.393515 5 C px
Vector 228 Occ=0.000000D+00 E= 1.897011D+00
MO Center= 2.0D-01, 3.2D-01, 5.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.113079 6 C s 39 5.624422 2 N s
283 -5.145882 11 C py 256 4.065188 10 C s
97 4.019464 4 C s 99 -3.977344 4 C py
172 -3.256775 6 C dyy 194 -3.206059 8 C s
101 3.185527 4 C s 142 3.106742 5 C dxz
Vector 229 Occ=0.000000D+00 E= 1.907532D+00
MO Center= 5.9D-03, -1.5D-01, -2.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -5.328221 11 C py 97 4.984387 4 C s
310 -4.637431 12 N s 252 -4.505070 10 C s
198 4.011156 8 C s 99 -3.296315 4 C py
256 -3.096127 10 C s 130 -2.801281 5 C s
115 -2.356901 4 C dyz 259 -2.314883 10 C pz
Vector 230 Occ=0.000000D+00 E= 1.921910D+00
MO Center= 3.7D-01, 2.2D-02, 1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.385938 2 N s 310 -4.528365 12 N s
256 -4.317478 10 C s 314 4.323004 12 N s
161 -3.791460 6 C py 257 -3.386781 10 C px
223 3.330787 9 O s 43 -3.233202 2 N s
200 -3.035169 8 C py 101 2.602789 4 C s
Vector 231 Occ=0.000000D+00 E= 1.952210D+00
MO Center= -1.4D-01, 7.6D-01, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.755508 2 N s 97 -5.512989 4 C s
314 -4.087609 12 N s 115 -3.717777 4 C dyz
252 3.345702 10 C s 389 3.359629 15 H s
144 -3.058680 5 C dyz 112 -2.927291 4 C dxy
35 -2.832827 2 N s 155 2.816800 6 C s
Vector 232 Occ=0.000000D+00 E= 1.971287D+00
MO Center= -1.1D-02, 4.9D-01, 4.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.101045 4 C s 283 -6.947613 11 C py
99 -5.454146 4 C py 281 -3.983213 11 C s
155 3.818449 6 C s 253 3.451490 10 C px
43 -3.382484 2 N s 143 3.195759 5 C dyy
126 -3.129849 5 C s 39 2.968899 2 N s
Vector 233 Occ=0.000000D+00 E= 2.080599D+00
MO Center= 2.6D-01, -1.5D+00, 6.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 4.202368 12 N s 198 -3.516913 8 C s
298 2.939783 11 C dyy 253 2.494302 10 C px
130 2.400765 5 C s 281 2.207030 11 C s
314 -2.097182 12 N s 248 -2.056113 10 C s
266 -1.998925 10 C dxx 39 1.975427 2 N s
Vector 234 Occ=0.000000D+00 E= 2.100772D+00
MO Center= 3.4D-01, 6.2D-01, -3.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -4.851411 11 C s 252 4.603156 10 C s
39 -3.870275 2 N s 194 -3.269263 8 C s
97 3.166916 4 C s 155 2.424377 6 C s
298 -2.289005 11 C dyy 122 -2.250746 5 C s
212 -2.210762 8 C dyz 143 -2.153631 5 C dyy
Vector 235 Occ=0.000000D+00 E= 2.103828D+00
MO Center= -3.3D-01, 7.8D-01, -4.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.223069 5 C s 252 -5.175523 10 C s
281 5.062213 11 C s 310 -4.624898 12 N s
97 -4.131293 4 C s 194 3.815893 8 C s
176 -3.627609 7 H s 151 3.554225 6 C s
122 -3.462004 5 C s 155 -3.369253 6 C s
Vector 236 Occ=0.000000D+00 E= 2.123689D+00
MO Center= 1.7D-01, -1.2D+00, 3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.634060 10 C s 281 -3.809643 11 C s
194 -3.206469 8 C s 254 3.040406 10 C py
126 -2.396247 5 C s 39 2.230848 2 N s
155 2.186182 6 C s 97 2.005984 4 C s
195 1.813768 8 C px 314 1.808856 12 N s
Vector 237 Occ=0.000000D+00 E= 2.218424D+00
MO Center= -3.7D-01, -4.8D-01, -6.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -8.228529 10 C s 198 7.484157 8 C s
257 -5.207247 10 C px 310 -5.019099 12 N s
259 -4.229849 10 C pz 130 -3.816180 5 C s
389 3.831424 15 H s 143 -3.793006 5 C dyy
287 3.445379 11 C py 200 -3.392774 8 C py
Vector 238 Occ=0.000000D+00 E= 2.252901D+00
MO Center= -1.2D-01, 5.8D-01, -3.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 6.481512 5 C dyy 176 6.500565 7 H s
389 -5.738921 15 H s 171 -5.359219 6 C dxz
151 -4.964398 6 C s 122 4.802903 5 C s
281 4.745964 11 C s 169 -4.442772 6 C dxx
174 -3.474331 6 C dzz 209 -3.129026 8 C dxy
Vector 239 Occ=0.000000D+00 E= 2.293814D+00
MO Center= -3.5D-01, -2.4D-01, -1.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 -3.596676 12 N s 176 3.554251 7 H s
389 -3.265941 15 H s 143 3.140273 5 C dyy
155 3.089280 6 C s 171 -3.025339 6 C dxz
126 -2.821785 5 C s 169 -2.464291 6 C dxx
223 -2.338415 9 O s 194 -2.300356 8 C s
Vector 240 Occ=0.000000D+00 E= 2.316349D+00
MO Center= -4.2D-01, 2.2D-01, -3.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -3.479060 5 C dyy 43 3.232551 2 N s
389 3.055915 15 H s 176 -3.028141 7 H s
122 -2.942043 5 C s 151 2.802391 6 C s
169 2.565139 6 C dxx 93 2.330825 4 C s
114 2.293703 4 C dyy 248 2.283160 10 C s
Vector 241 Occ=0.000000D+00 E= 2.386891D+00
MO Center= 1.4D-01, -9.0D-01, 2.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 3.621839 12 N s 283 -3.442562 11 C py
195 3.405996 8 C px 298 -3.367009 11 C dyy
97 3.170412 4 C s 159 -3.136293 6 C s
99 -2.861769 4 C py 266 2.802264 10 C dxx
281 -2.716083 11 C s 253 2.381069 10 C px
Vector 242 Occ=0.000000D+00 E= 2.439559D+00
MO Center= 2.9D-01, -8.0D-02, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.716136 6 C s 176 6.116268 7 H s
389 -5.498087 15 H s 298 -5.208221 11 C dyy
170 -5.012444 6 C dxy 171 -4.839164 6 C dxz
39 4.794027 2 N s 126 -4.635828 5 C s
209 -4.608327 8 C dxy 143 4.503444 5 C dyy
Vector 243 Occ=0.000000D+00 E= 2.489351D+00
MO Center= -3.6D-01, -2.2D+00, 4.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 7.231245 12 N s 368 -5.943398 14 O s
339 -5.648883 13 O s 314 -5.541335 12 N s
223 -3.011955 9 O s 194 2.913201 8 C s
312 -2.737651 12 N py 369 -2.471403 14 O px
342 2.417593 13 O pz 68 -2.156350 3 O s
Vector 244 Occ=0.000000D+00 E= 2.507694D+00
MO Center= -7.9D-01, 2.2D+00, -1.3D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.038147 2 N s 68 -7.290674 3 O s
10 -5.330241 1 O s 281 4.496235 11 C s
43 -3.882602 2 N s 70 3.896058 3 O py
97 -3.894382 4 C s 101 -3.333955 4 C s
198 -3.265332 8 C s 310 -3.090529 12 N s
Vector 245 Occ=0.000000D+00 E= 2.530465D+00
MO Center= -7.8D-02, 8.2D-01, -2.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.582545 7 H s 143 3.011816 5 C dyy
389 -2.870703 15 H s 252 -2.838112 10 C s
113 -2.801667 4 C dxz 170 -2.780204 6 C dxy
171 -2.744728 6 C dxz 209 -2.536009 8 C dxy
144 2.414115 5 C dyz 114 2.346988 4 C dyy
Vector 246 Occ=0.000000D+00 E= 2.539329D+00
MO Center= 4.6D-01, -1.4D+00, 5.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.021906 14 O s 339 -4.927819 13 O s
281 3.975069 11 C s 209 -3.939579 8 C dxy
256 3.940202 10 C s 311 3.920810 12 N px
313 3.907519 12 N pz 170 -3.204790 6 C dxy
223 -3.213210 9 O s 97 -3.078303 4 C s
Vector 247 Occ=0.000000D+00 E= 2.556171D+00
MO Center= 6.8D-01, -9.3D-01, 5.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.458355 9 O s 339 -6.027047 13 O s
155 -5.648014 6 C s 159 5.396795 6 C s
195 -5.011259 8 C px 10 -4.644538 1 O s
198 4.507762 8 C s 256 -4.396485 10 C s
313 4.056614 12 N pz 68 3.794792 3 O s
Vector 248 Occ=0.000000D+00 E= 2.567836D+00
MO Center= -6.9D-01, 1.2D+00, -1.2D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.387183 1 O s 159 7.329697 6 C s
68 -6.280095 3 O s 41 5.982437 2 N py
101 -4.859982 4 C s 42 4.340191 2 N pz
99 -3.738655 4 C py 13 3.576676 1 O pz
72 -3.441056 3 O s 70 3.330975 3 O py
Vector 249 Occ=0.000000D+00 E= 2.600658D+00
MO Center= 7.8D-01, -1.2D+00, 4.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.874163 9 O s 159 -6.385673 6 C s
256 3.746444 10 C s 190 -3.558369 8 C s
252 -3.430448 10 C s 194 -3.409712 8 C s
101 3.262395 4 C s 200 3.198969 8 C py
368 -3.188335 14 O s 225 2.993674 9 O py
Vector 250 Occ=0.000000D+00 E= 2.677987D+00
MO Center= -1.8D-01, -2.0D+00, 5.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.927715 12 N s 97 3.408010 4 C s
281 -3.116685 11 C s 343 -3.048608 13 O s
372 -3.055532 14 O s 326 2.574019 12 N dxz
368 2.341929 14 O s 256 -2.187360 10 C s
99 -2.081432 4 C py 283 -1.966974 11 C py
Vector 251 Occ=0.000000D+00 E= 2.690500D+00
MO Center= -8.1D-01, 2.1D+00, -1.3D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.176538 2 N s 57 3.542568 2 N dyz
14 -3.303472 1 O s 72 -2.775021 3 O s
314 2.696601 12 N s 68 2.051268 3 O s
115 -1.992377 4 C dyz 54 1.954989 2 N dxy
97 -1.948535 4 C s 114 -1.898050 4 C dyy
Vector 252 Occ=0.000000D+00 E= 2.770303D+00
MO Center= 6.1D-01, 3.9D-01, 6.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.894136 8 C s 130 -3.885130 5 C s
252 3.368752 10 C s 283 3.160204 11 C py
97 -2.627370 4 C s 39 2.597983 2 N s
310 -2.576623 12 N s 101 1.849024 4 C s
257 -1.731705 10 C px 99 1.685802 4 C py
Vector 253 Occ=0.000000D+00 E= 2.850140D+00
MO Center= 7.1D-01, 6.9D-01, 6.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.837154 2 N s 97 -2.484625 4 C s
223 1.672374 9 O s 310 -1.638630 12 N s
283 1.594298 11 C py 159 -1.573536 6 C s
314 -1.465116 12 N s 389 -1.419490 15 H s
258 -1.281981 10 C py 196 1.266773 8 C py
Vector 254 Occ=0.000000D+00 E= 2.893348D+00
MO Center= 8.1D-01, 1.3D+00, 9.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 4.449690 7 H s 155 3.722047 6 C s
223 -3.725937 9 O s 97 -3.137389 4 C s
389 3.013418 15 H s 195 2.809149 8 C px
283 2.595368 11 C py 99 2.324362 4 C py
159 2.329379 6 C s 151 -2.288124 6 C s
Vector 255 Occ=0.000000D+00 E= 2.934632D+00
MO Center= 6.7D-01, 3.2D-01, 5.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.475543 5 C s 155 -6.168213 6 C s
128 -3.719313 5 C py 156 2.734501 6 C px
198 -2.467069 8 C s 389 2.391415 15 H s
314 -2.275300 12 N s 97 -2.263773 4 C s
130 2.237791 5 C s 158 2.055846 6 C pz
Vector 256 Occ=0.000000D+00 E= 2.950932D+00
MO Center= -8.2D-02, 2.9D-02, -2.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.655393 11 C s 155 -3.678749 6 C s
99 2.306218 4 C py 389 2.137788 15 H s
143 -2.107761 5 C dyy 126 2.035070 5 C s
161 -1.938555 6 C py 176 -1.849986 7 H s
122 -1.781409 5 C s 151 1.736231 6 C s
Vector 257 Occ=0.000000D+00 E= 2.969736D+00
MO Center= 4.4D-01, 4.1D-01, 4.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 3.221476 12 N s 155 2.619247 6 C s
126 -1.711915 5 C s 176 1.705350 7 H s
223 -1.575900 9 O s 343 -1.550044 13 O s
198 1.535175 8 C s 99 -1.526806 4 C py
156 -1.390896 6 C px 68 -1.346041 3 O s
Vector 258 Occ=0.000000D+00 E= 2.997336D+00
MO Center= 6.1D-01, 4.1D-01, 5.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.302639 6 C s 159 -4.822549 6 C s
256 4.747202 10 C s 126 -3.966948 5 C s
200 2.758251 8 C py 389 -2.547279 15 H s
161 2.478250 6 C py 252 2.404712 10 C s
287 -2.370076 11 C py 257 2.356279 10 C px
Vector 259 Occ=0.000000D+00 E= 3.067892D+00
MO Center= -8.1D-03, 1.3D-01, 3.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.689041 5 C s 155 -1.950939 6 C s
252 -1.918234 10 C s 314 1.744668 12 N s
122 -1.533788 5 C s 343 -1.538134 13 O s
389 1.378371 15 H s 41 1.363863 2 N py
159 -1.259414 6 C s 68 -1.233641 3 O s
Vector 260 Occ=0.000000D+00 E= 3.102411D+00
MO Center= 4.3D-01, 4.2D-01, 3.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.737752 5 C s 155 -4.337532 6 C s
43 3.182750 2 N s 198 3.114016 8 C s
314 3.118611 12 N s 128 -2.478216 5 C py
10 2.161972 1 O s 97 -2.086457 4 C s
310 -1.983492 12 N s 122 -1.907081 5 C s
Vector 261 Occ=0.000000D+00 E= 3.120999D+00
MO Center= 2.7D-01, 4.9D-01, 2.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.119330 10 C s 159 3.664403 6 C s
14 -2.482681 1 O s 43 2.486916 2 N s
101 -2.362798 4 C s 10 2.329671 1 O s
39 1.954389 2 N s 368 1.938076 14 O s
372 -1.812954 14 O s 281 -1.650721 11 C s
Vector 262 Occ=0.000000D+00 E= 3.150343D+00
MO Center= -1.1D-01, 2.2D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.600248 4 C s 14 3.409019 1 O s
159 -3.386588 6 C s 43 -3.340079 2 N s
97 -3.037882 4 C s 372 2.973740 14 O s
343 -2.681172 13 O s 10 -2.317293 1 O s
267 1.815833 10 C dxy 317 1.695727 12 N pz
Vector 263 Occ=0.000000D+00 E= 3.164125D+00
MO Center= 7.9D-01, -3.9D-01, 5.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 9.478643 9 O s 198 7.314823 8 C s
155 -7.019311 6 C s 126 5.658278 5 C s
372 4.836092 14 O s 130 -4.512551 5 C s
343 -3.482747 13 O s 368 -3.323093 14 O s
195 -3.286359 8 C px 156 3.192716 6 C px
Vector 264 Occ=0.000000D+00 E= 3.167963D+00
MO Center= 1.1D-01, -1.4D+00, 6.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 10.288493 12 N s 343 -7.108154 13 O s
339 6.752739 13 O s 372 -3.791992 14 O s
198 3.660769 8 C s 256 -3.664210 10 C s
223 3.198282 9 O s 368 2.953574 14 O s
281 2.677077 11 C s 258 2.659078 10 C py
Vector 265 Occ=0.000000D+00 E= 3.199195D+00
MO Center= -2.4D-02, 2.7D-01, 1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.431921 6 C s 314 -3.085123 12 N s
368 -3.020218 14 O s 283 -2.631505 11 C py
372 2.490008 14 O s 194 -2.083279 8 C s
99 -1.888893 4 C py 126 -1.897529 5 C s
128 1.775371 5 C py 253 1.742363 10 C px
Vector 266 Occ=0.000000D+00 E= 3.213436D+00
MO Center= -4.0D-01, 7.9D-01, -6.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.326719 2 N s 72 -8.281059 3 O s
101 -7.572412 4 C s 68 5.970355 3 O s
103 -5.538163 4 C py 10 5.223202 1 O s
159 4.919391 6 C s 368 -4.929375 14 O s
372 4.564466 14 O s 131 -4.380089 5 C px
Vector 267 Occ=0.000000D+00 E= 3.236157D+00
MO Center= -8.2D-01, 1.3D+00, -1.4D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.822369 1 O s 10 -10.173317 1 O s
72 -9.547912 3 O s 45 7.407495 2 N py
68 5.138401 3 O s 46 4.914142 2 N pz
43 -4.616358 2 N s 198 -4.630947 8 C s
314 -3.837410 12 N s 44 3.266683 2 N px
Vector 268 Occ=0.000000D+00 E= 3.248134D+00
MO Center= 3.6D-01, 3.8D-02, 2.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.954686 6 C s 343 -6.788126 13 O s
72 -6.723845 3 O s 372 6.075813 14 O s
101 -5.994653 4 C s 339 5.386185 13 O s
68 5.032950 3 O s 223 -5.049789 9 O s
194 -4.584174 8 C s 368 -4.538664 14 O s
Vector 269 Occ=0.000000D+00 E= 3.254617D+00
MO Center= -2.3D-01, -6.8D-01, 2.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -10.676672 14 O s 343 10.469474 13 O s
339 -7.081740 13 O s 368 7.017352 14 O s
317 -6.540316 12 N pz 315 -5.938644 12 N px
72 -5.124911 3 O s 68 4.434515 3 O s
259 4.315983 10 C pz 43 4.163152 2 N s
Vector 270 Occ=0.000000D+00 E= 3.271280D+00
MO Center= -1.5D-01, 2.1D-02, 8.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 9.274448 12 N s 43 8.110741 2 N s
72 -7.935802 3 O s 159 6.439726 6 C s
101 -5.866749 4 C s 68 5.453908 3 O s
368 5.307738 14 O s 343 -4.890045 13 O s
339 3.775984 13 O s 372 -3.303201 14 O s
Vector 271 Occ=0.000000D+00 E= 3.277262D+00
MO Center= 7.6D-01, 3.8D-01, 5.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.486788 9 O s 155 -4.390754 6 C s
10 -4.105956 1 O s 14 3.602155 1 O s
68 2.933747 3 O s 72 -2.713796 3 O s
298 2.331328 11 C dyy 99 2.271100 4 C py
159 2.218987 6 C s 195 -2.160475 8 C px
Vector 272 Occ=0.000000D+00 E= 3.315233D+00
MO Center= 6.5D-01, 6.4D-01, 5.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -5.943029 10 C s 223 5.586621 9 O s
198 4.156041 8 C s 97 3.326457 4 C s
43 -2.935670 2 N s 72 2.710359 3 O s
126 2.592288 5 C s 195 -2.577806 8 C px
283 -2.416398 11 C py 68 -2.327350 3 O s
Vector 273 Occ=0.000000D+00 E= 3.318103D+00
MO Center= 2.3D-02, -1.1D-04, 1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.127294 13 O s 314 -5.509815 12 N s
72 -4.836561 3 O s 198 -4.725418 8 C s
256 4.224324 10 C s 259 3.718796 10 C pz
68 3.299661 3 O s 315 -3.203400 12 N px
317 -3.153056 12 N pz 103 -2.917308 4 C py
Vector 274 Occ=0.000000D+00 E= 3.358210D+00
MO Center= 3.1D-01, 4.9D-01, 3.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.183005 9 O s 252 -3.648048 10 C s
159 -3.041322 6 C s 126 2.806715 5 C s
195 -2.694753 8 C px 10 -2.310489 1 O s
43 -1.797601 2 N s 314 1.688215 12 N s
156 1.590480 6 C px 115 -1.567372 4 C dyz
Vector 275 Occ=0.000000D+00 E= 3.369276D+00
MO Center= 4.0D-01, 5.6D-01, 4.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.260615 10 C s 194 -3.557814 8 C s
198 2.425591 8 C s 314 -2.388439 12 N s
130 -2.092762 5 C s 372 1.789532 14 O s
126 -1.739573 5 C s 248 -1.664706 10 C s
115 -1.641946 4 C dyz 266 -1.641377 10 C dxx
Vector 276 Occ=0.000000D+00 E= 3.384074D+00
MO Center= 4.3D-01, 4.5D-01, 4.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.896240 4 C s 43 -2.801918 2 N s
126 -2.649255 5 C s 159 2.222879 6 C s
14 2.146344 1 O s 194 -2.046825 8 C s
281 2.050447 11 C s 176 1.996285 7 H s
93 -1.909743 4 C s 314 1.803522 12 N s
Vector 277 Occ=0.000000D+00 E= 3.407361D+00
MO Center= 4.8D-01, 8.5D-01, 5.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.832896 6 C s 194 -5.885032 8 C s
97 4.317961 4 C s 281 -4.054742 11 C s
128 3.995268 5 C py 198 3.323589 8 C s
126 -3.169152 5 C s 99 -3.013474 4 C py
256 -2.848151 10 C s 39 2.786444 2 N s
Vector 278 Occ=0.000000D+00 E= 3.431879D+00
MO Center= 6.1D-01, 6.1D-01, 6.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.381669 5 C s 159 -6.478867 6 C s
256 4.846029 10 C s 343 3.834020 13 O s
194 3.404148 8 C s 339 -3.051026 13 O s
97 -2.937978 4 C s 259 2.879382 10 C pz
257 2.823999 10 C px 200 2.808074 8 C py
Vector 279 Occ=0.000000D+00 E= 3.476580D+00
MO Center= 9.5D-01, 3.9D-01, 8.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.172898 6 C s 126 -5.588478 5 C s
194 -5.026970 8 C s 97 4.089471 4 C s
252 3.234597 10 C s 281 -2.604171 11 C s
128 2.456103 5 C py 156 -2.392805 6 C px
158 -2.156625 6 C pz 195 2.154875 8 C px
Vector 280 Occ=0.000000D+00 E= 3.487668D+00
MO Center= 8.5D-01, -6.3D-02, 6.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.022390 6 C s 339 -2.511483 13 O s
97 2.266362 4 C s 101 -2.196175 4 C s
252 -2.197422 10 C s 157 -1.750447 6 C py
212 -1.722886 8 C dyz 131 -1.584125 5 C px
161 1.567721 6 C py 368 1.455028 14 O s
Vector 281 Occ=0.000000D+00 E= 3.508218D+00
MO Center= 2.7D-01, 1.2D-01, 3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.794595 4 C s 155 2.714313 6 C s
252 -2.545165 10 C s 39 -1.903599 2 N s
68 1.814946 3 O s 281 1.699191 11 C s
194 -1.682267 8 C s 122 1.648833 5 C s
126 -1.555574 5 C s 266 -1.394912 10 C dxx
Vector 282 Occ=0.000000D+00 E= 3.536956D+00
MO Center= 5.2D-01, 3.0D-02, 4.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.341017 11 C s 159 4.101823 6 C s
101 -3.916449 4 C s 310 -3.182753 12 N s
254 -3.064788 10 C py 252 -3.027626 10 C s
194 -2.754697 8 C s 209 -2.687636 8 C dxy
339 2.385426 13 O s 282 1.936222 11 C px
Vector 283 Occ=0.000000D+00 E= 3.548695D+00
MO Center= 4.8D-01, 5.8D-01, 4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.857483 10 C s 159 -3.942370 6 C s
101 3.207808 4 C s 39 3.178445 2 N s
97 -2.221194 4 C s 195 2.074135 8 C px
100 2.031133 4 C pz 283 1.891264 11 C py
170 1.792020 6 C dxy 126 -1.768748 5 C s
Vector 284 Occ=0.000000D+00 E= 3.569790D+00
MO Center= 1.6D-01, 1.0D+00, 3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.753266 5 C s 281 3.582807 11 C s
100 -3.183225 4 C pz 252 -3.178696 10 C s
97 -3.084147 4 C s 98 -2.925307 4 C px
129 -2.122270 5 C pz 389 -1.923823 15 H s
282 1.888287 11 C px 144 1.669822 5 C dyz
Vector 285 Occ=0.000000D+00 E= 3.579974D+00
MO Center= 7.4D-01, 2.0D-01, 5.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.507988 11 C s 194 3.681596 8 C s
97 -3.547889 4 C s 195 -3.328822 8 C px
252 -3.234992 10 C s 253 -3.081919 10 C px
256 -2.737630 10 C s 283 2.349622 11 C py
198 2.285614 8 C s 223 2.205720 9 O s
Vector 286 Occ=0.000000D+00 E= 3.596045D+00
MO Center= 3.0D-01, 2.8D-01, 3.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.889100 4 C s 126 -5.762943 5 C s
281 -5.002220 11 C s 155 4.357311 6 C s
194 -3.649644 8 C s 128 3.420715 5 C py
159 3.364908 6 C s 283 -2.577155 11 C py
99 -2.550487 4 C py 257 -2.557723 10 C px
Vector 287 Occ=0.000000D+00 E= 3.619806D+00
MO Center= 1.9D-01, 9.8D-02, 1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 7.721853 11 C s 194 4.341148 8 C s
97 -4.056091 4 C s 252 -3.073023 10 C s
99 2.877124 4 C py 283 2.601538 11 C py
198 -2.195165 8 C s 155 -2.036259 6 C s
257 1.646605 10 C px 159 -1.522110 6 C s
Vector 288 Occ=0.000000D+00 E= 3.653210D+00
MO Center= -6.1D-02, 5.6D-01, -1.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.069761 8 C s 252 -3.435642 10 C s
155 -3.270733 6 C s 314 2.838257 12 N s
253 -2.070538 10 C px 343 -1.585660 13 O s
128 -1.513617 5 C py 389 1.440400 15 H s
99 1.411275 4 C py 159 1.386935 6 C s
Vector 289 Occ=0.000000D+00 E= 3.668602D+00
MO Center= 5.2D-01, 8.2D-01, 6.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.826694 6 C s 281 2.655589 11 C s
159 2.634853 6 C s 161 -2.585534 6 C py
198 -2.141047 8 C s 256 -1.902570 10 C s
130 1.889353 5 C s 200 -1.825310 8 C py
126 -1.814301 5 C s 257 -1.821921 10 C px
Vector 290 Occ=0.000000D+00 E= 3.681772D+00
MO Center= 2.0D-01, -1.2D-02, 2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.560100 4 C s 281 -4.108990 11 C s
198 -3.242833 8 C s 99 -2.859436 4 C py
194 2.416787 8 C s 130 2.278179 5 C s
196 2.151160 8 C py 159 -2.094630 6 C s
157 2.038359 6 C py 283 -1.950729 11 C py
Vector 291 Occ=0.000000D+00 E= 3.699154D+00
MO Center= 1.3D-01, 3.4D-01, 2.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.960438 10 C s 281 -5.863715 11 C s
194 -5.728991 8 C s 97 5.148141 4 C s
126 -3.510258 5 C s 155 3.187171 6 C s
172 -2.537919 6 C dyy 254 2.310787 10 C py
122 2.240111 5 C s 389 -2.235143 15 H s
Vector 292 Occ=0.000000D+00 E= 3.716115D+00
MO Center= 2.5D-01, 3.8D-01, 2.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 4.382264 11 C s 254 -2.642808 10 C py
176 -2.623312 7 H s 253 2.329443 10 C px
314 -2.334432 12 N s 310 -2.122767 12 N s
267 2.085999 10 C dxy 151 2.007330 6 C s
389 1.994336 15 H s 122 -1.932042 5 C s
Vector 293 Occ=0.000000D+00 E= 3.752699D+00
MO Center= 4.0D-01, 3.8D-01, 3.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.312165 4 C s 281 -5.434031 11 C s
252 4.436396 10 C s 283 -3.664350 11 C py
126 -3.575118 5 C s 159 -3.323307 6 C s
155 3.188493 6 C s 99 -2.932191 4 C py
256 2.712026 10 C s 267 2.606355 10 C dxy
Vector 294 Occ=0.000000D+00 E= 3.807347D+00
MO Center= -2.3D-01, 2.6D-01, -9.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 3.637596 6 C py 256 3.378398 10 C s
389 3.239973 15 H s 257 3.098148 10 C px
200 3.060184 8 C py 159 -2.702160 6 C s
126 2.577859 5 C s 143 -2.506647 5 C dyy
131 -2.156849 5 C px 115 -2.091818 4 C dyz
Vector 295 Occ=0.000000D+00 E= 3.826933D+00
MO Center= 5.9D-01, 1.3D-01, 5.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -4.630610 8 C s 97 4.512383 4 C s
283 -4.390305 11 C py 99 -3.633748 4 C py
155 3.227243 6 C s 267 2.783885 10 C dxy
143 -2.538835 5 C dyy 159 -2.517379 6 C s
281 -2.443764 11 C s 253 2.410250 10 C px
Vector 296 Occ=0.000000D+00 E= 3.838875D+00
MO Center= -8.7D-02, 5.9D-01, -7.0D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.951405 11 C s 252 -3.255777 10 C s
176 3.081313 7 H s 198 2.957069 8 C s
151 -2.892786 6 C s 155 2.621603 6 C s
97 -2.543661 4 C s 130 -2.302037 5 C s
99 2.285842 4 C py 126 -2.153283 5 C s
Vector 297 Occ=0.000000D+00 E= 3.881018D+00
MO Center= 2.1D-01, 7.0D-01, 2.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.887772 6 C s 155 -2.810912 6 C s
101 -2.576506 4 C s 283 -2.567878 11 C py
114 2.487058 4 C dyy 95 -2.023763 4 C py
198 -2.023253 8 C s 72 -1.984115 3 O s
209 -1.990301 8 C dxy 277 -1.966938 11 C s
Vector 298 Occ=0.000000D+00 E= 3.924744D+00
MO Center= -1.4D-01, -3.8D-01, 3.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 10.197357 10 C s 281 -9.449488 11 C s
97 7.951650 4 C s 194 -7.869770 8 C s
126 -7.687088 5 C s 155 6.605439 6 C s
254 4.320899 10 C py 159 3.892750 6 C s
128 3.042696 5 C py 314 2.824546 12 N s
Vector 299 Occ=0.000000D+00 E= 3.942651D+00
MO Center= 2.8D-01, 5.4D-01, 3.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 -3.118446 15 H s 143 2.955688 5 C dyy
144 2.384739 5 C dyz 198 2.225694 8 C s
115 2.161997 4 C dyz 112 2.086261 4 C dxy
113 -1.842088 4 C dxz 130 -1.723167 5 C s
252 1.551810 10 C s 101 1.467780 4 C s
Vector 300 Occ=0.000000D+00 E= 3.989647D+00
MO Center= 1.1D+00, 1.6D+00, 1.2D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.130628 8 C s 126 3.336091 5 C s
130 -2.499682 5 C s 97 -1.907174 4 C s
101 1.754374 4 C s 100 -1.594510 4 C pz
176 -1.576189 7 H s 171 1.520383 6 C dxz
155 -1.484607 6 C s 159 -1.474231 6 C s
Vector 301 Occ=0.000000D+00 E= 3.991143D+00
MO Center= 7.3D-01, 4.2D-01, 6.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 4.768009 6 C dxy 176 -4.157767 7 H s
171 3.239090 6 C dxz 155 -3.158463 6 C s
209 2.678931 8 C dxy 122 2.368445 5 C s
281 2.308179 11 C s 140 2.222545 5 C dxx
254 -2.224271 10 C py 115 -2.150186 4 C dyz
Vector 302 Occ=0.000000D+00 E= 4.006660D+00
MO Center= 3.4D-01, 8.5D-01, 5.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.667617 5 C s 97 -6.840409 4 C s
155 -6.470611 6 C s 281 6.144581 11 C s
143 -4.936535 5 C dyy 389 4.903380 15 H s
122 -4.717787 5 C s 176 -4.294851 7 H s
151 3.614490 6 C s 171 3.135009 6 C dxz
Vector 303 Occ=0.000000D+00 E= 4.043478D+00
MO Center= 9.2D-01, 1.8D+00, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.373392 6 C s 155 3.326234 6 C s
126 -2.662436 5 C s 194 -2.440298 8 C s
281 -1.995825 11 C s 101 -1.792933 4 C s
252 1.639086 10 C s 209 1.483320 8 C dxy
97 1.426482 4 C s 256 -1.367373 10 C s
Vector 304 Occ=0.000000D+00 E= 4.097709D+00
MO Center= 4.7D-01, 1.8D-01, 4.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.123794 4 C s 298 -3.996427 11 C dyy
97 -3.906210 4 C s 277 -3.545257 11 C s
281 3.339595 11 C s 151 3.181525 6 C s
114 2.879829 4 C dyy 172 2.668952 6 C dyy
176 -2.597230 7 H s 122 -2.509544 5 C s
Vector 305 Occ=0.000000D+00 E= 4.151002D+00
MO Center= 7.2D-01, 1.9D-01, 5.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.573734 4 C s 389 3.313610 15 H s
252 -3.175517 10 C s 143 -2.894220 5 C dyy
171 2.543024 6 C dxz 170 2.402411 6 C dxy
176 -2.338023 7 H s 101 -2.126879 4 C s
209 2.091821 8 C dxy 223 -1.998428 9 O s
Vector 306 Occ=0.000000D+00 E= 4.185091D+00
MO Center= 8.1D-01, 1.4D+00, 9.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.829324 4 C s 256 3.324999 10 C s
126 -3.177362 5 C s 200 2.519228 8 C py
194 2.433164 8 C s 161 2.323283 6 C py
257 2.326541 10 C px 159 -2.239672 6 C s
252 -2.199433 10 C s 281 -2.195837 11 C s
Vector 307 Occ=0.000000D+00 E= 4.252567D+00
MO Center= 9.3D-01, 1.4D+00, 1.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.185959 6 C s 159 -6.163447 6 C s
126 -4.465809 5 C s 127 -4.183019 5 C px
157 4.062081 6 C py 101 3.873718 4 C s
198 -3.671645 8 C s 156 -3.355156 6 C px
99 -3.069332 4 C py 129 -2.943862 5 C pz
Vector 308 Occ=0.000000D+00 E= 4.280774D+00
MO Center= 1.1D+00, 7.6D-01, 1.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 3.971406 7 H s 171 -2.883709 6 C dxz
159 2.840196 6 C s 194 2.606225 8 C s
389 -2.513505 15 H s 252 2.380449 10 C s
157 2.271501 6 C py 101 -2.235167 4 C s
122 2.220074 5 C s 223 -2.179794 9 O s
Vector 309 Occ=0.000000D+00 E= 4.327860D+00
MO Center= 1.3D-01, 5.7D-01, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 3.892549 11 C dyy 115 -3.306427 4 C dyz
209 2.953684 8 C dxy 281 2.963818 11 C s
198 2.897395 8 C s 170 2.757464 6 C dxy
151 -2.592757 6 C s 172 -2.525045 6 C dyy
277 2.510148 11 C s 266 -2.486933 10 C dxx
Vector 310 Occ=0.000000D+00 E= 4.398466D+00
MO Center= -5.0D-01, -1.3D+00, 7.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 3.232787 11 C py 99 2.880991 4 C py
198 -2.460342 8 C s 97 -2.116452 4 C s
281 1.838358 11 C s 253 -1.793898 10 C px
343 1.653173 13 O s 130 1.610913 5 C s
317 -1.586642 12 N pz 372 -1.572379 14 O s
Vector 311 Occ=0.000000D+00 E= 4.438422D+00
MO Center= -8.1D-01, 1.1D+00, -9.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.838399 6 C s 101 -6.802371 4 C s
103 -3.448868 4 C py 131 -3.198506 5 C px
72 -2.742002 3 O s 104 -2.633774 4 C pz
45 2.513851 2 N py 133 -2.266840 5 C pz
14 1.969535 1 O s 160 -1.978264 6 C px
Vector 312 Occ=0.000000D+00 E= 4.541118D+00
MO Center= -1.1D-02, 3.5D-01, 1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -3.518484 11 C s 126 3.319537 5 C s
97 2.187669 4 C s 277 1.649822 11 C s
93 -1.222965 4 C s 176 -1.223932 7 H s
249 1.225691 10 C px 223 1.177653 9 O s
132 1.141987 5 C py 298 1.084799 11 C dyy
Vector 313 Occ=0.000000D+00 E= 4.615186D+00
MO Center= -2.4D-01, -8.6D-01, 1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.990117 4 C s 198 2.781812 8 C s
389 -2.464695 15 H s 143 2.083777 5 C dyy
159 -2.089210 6 C s 97 1.896285 4 C s
103 1.791383 4 C py 176 1.739816 7 H s
133 1.630862 5 C pz 252 -1.580416 10 C s
Vector 314 Occ=0.000000D+00 E= 4.700997D+00
MO Center= -6.3D-01, 1.4D+00, -8.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.291328 2 N s 126 -2.130192 5 C s
252 1.881589 10 C s 122 1.787806 5 C s
101 1.698413 4 C s 114 -1.682764 4 C dyy
248 -1.671105 10 C s 93 -1.610642 4 C s
298 1.442160 11 C dyy 159 -1.350664 6 C s
Vector 315 Occ=0.000000D+00 E= 4.764301D+00
MO Center= 1.2D-01, -2.6D-01, 3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.640742 15 H s 176 -3.141606 7 H s
143 -2.951599 5 C dyy 97 -2.676075 4 C s
171 2.319004 6 C dxz 93 2.050145 4 C s
310 -1.984368 12 N s 144 -1.674630 5 C dyz
159 -1.668332 6 C s 122 -1.625496 5 C s
Vector 316 Occ=0.000000D+00 E= 4.813123D+00
MO Center= -6.0D-01, 1.0D+00, -6.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.854103 5 C s 159 1.743944 6 C s
256 -1.397169 10 C s 298 -1.096578 11 C dyy
283 -1.063588 11 C py 48 1.021779 2 N dxy
54 -0.989536 2 N dxy 170 -0.965236 6 C dxy
257 -0.952050 10 C px 112 0.888902 4 C dxy
Vector 317 Occ=0.000000D+00 E= 4.847298D+00
MO Center= -3.7D-02, -5.5D-01, 3.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 2.252999 10 C s 281 -2.263739 11 C s
389 1.875440 15 H s 143 -1.611201 5 C dyy
310 -1.501217 12 N s 176 -1.440942 7 H s
126 1.260433 5 C s 194 1.209656 8 C s
43 1.136899 2 N s 170 1.062891 6 C dxy
Vector 318 Occ=0.000000D+00 E= 4.865758D+00
MO Center= -4.6D-02, 5.3D-01, -3.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 3.043597 10 C s 281 -2.151793 11 C s
159 -2.138230 6 C s 126 -2.063422 5 C s
39 1.598251 2 N s 310 -1.558121 12 N s
200 1.495987 8 C py 194 -1.470588 8 C s
256 1.475339 10 C s 277 1.375598 11 C s
Vector 319 Occ=0.000000D+00 E= 4.869384D+00
MO Center= 1.0D-01, 1.3D+00, -5.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 2.173182 10 C s 159 -1.967305 6 C s
257 1.795141 10 C px 200 1.607622 8 C py
155 -1.472907 6 C s 97 -1.309989 4 C s
201 1.282300 8 C pz 161 1.267759 6 C py
160 -1.166224 6 C px 199 1.105546 8 C px
Vector 320 Occ=0.000000D+00 E= 4.898268D+00
MO Center= -4.4D-01, -1.4D+00, 1.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.200861 11 C s 97 -3.349793 4 C s
252 -3.167255 10 C s 155 -2.620752 6 C s
126 1.911510 5 C s 254 -1.562809 10 C py
223 1.403244 9 O s 196 1.204437 8 C py
198 1.203172 8 C s 253 1.208131 10 C px
Vector 321 Occ=0.000000D+00 E= 4.995289D+00
MO Center= -5.6D-01, -1.3D+00, -1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.534919 13 O s 372 -2.077983 14 O s
315 -1.733557 12 N px 97 1.707344 4 C s
317 -1.642695 12 N pz 256 1.612739 10 C s
43 -1.329620 2 N s 281 -1.277587 11 C s
328 -1.277313 12 N dyz 257 1.247991 10 C px
Vector 322 Occ=0.000000D+00 E= 5.003640D+00
MO Center= -1.6D-01, -3.8D-01, 1.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.472754 12 N s 72 2.096024 3 O s
343 -2.093760 13 O s 45 -1.978290 2 N py
14 -1.875466 1 O s 317 1.482639 12 N pz
287 -1.439150 11 C py 326 1.305576 12 N dxz
259 -1.245618 10 C pz 103 1.199384 4 C py
Vector 323 Occ=0.000000D+00 E= 5.025219D+00
MO Center= -7.0D-01, 1.8D+00, -1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.535012 8 C s 130 -1.610217 5 C s
97 -1.252921 4 C s 14 -1.170311 1 O s
159 1.117254 6 C s 343 -1.121553 13 O s
257 -0.972533 10 C px 126 0.966132 5 C s
161 0.943433 6 C py 131 -0.932541 5 C px
Vector 324 Occ=0.000000D+00 E= 5.042379D+00
MO Center= -5.7D-01, -1.6D-01, -4.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 4.854146 10 C s 257 4.038502 10 C px
198 -3.494347 8 C s 259 3.148267 10 C pz
159 -2.802343 6 C s 315 -2.571244 12 N px
372 -2.523370 14 O s 200 2.363268 8 C py
14 2.126665 1 O s 45 2.085624 2 N py
Vector 325 Occ=0.000000D+00 E= 5.042629D+00
MO Center= -8.8D-01, 8.7D-01, -1.1D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.170152 8 C s 256 -2.436115 10 C s
159 2.205940 6 C s 130 -1.896626 5 C s
259 -1.769266 10 C pz 257 -1.642856 10 C px
281 1.550051 11 C s 155 -1.396744 6 C s
72 1.229660 3 O s 315 1.218530 12 N px
Vector 326 Occ=0.000000D+00 E= 5.052731D+00
MO Center= -1.1D+00, -2.0D+00, -3.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.499884 4 C s 283 -1.463633 11 C py
159 1.357315 6 C s 198 1.318538 8 C s
287 1.307756 11 C py 45 1.300549 2 N py
103 -1.250088 4 C py 257 -1.194526 10 C px
72 -1.186886 3 O s 130 -1.055123 5 C s
Vector 327 Occ=0.000000D+00 E= 5.055658D+00
MO Center= -2.4D-01, -1.2D+00, 2.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.072143 6 C s 198 -3.275541 8 C s
314 2.324328 12 N s 101 -2.230967 4 C s
200 -2.233764 8 C py 130 2.000391 5 C s
14 1.956215 1 O s 281 -1.690447 11 C s
256 -1.469214 10 C s 45 1.249649 2 N py
Vector 328 Occ=0.000000D+00 E= 5.077250D+00
MO Center= -1.9D-01, 4.6D-01, -3.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.644973 2 N s 281 2.573979 11 C s
198 -2.314892 8 C s 97 -1.972385 4 C s
314 1.724489 12 N s 130 1.550127 5 C s
115 -1.432280 4 C dyz 72 -1.423353 3 O s
194 1.311025 8 C s 112 -1.239760 4 C dxy
Vector 329 Occ=0.000000D+00 E= 5.092103D+00
MO Center= -4.0D-01, 1.0D+00, -6.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.139172 8 C s 101 3.174841 4 C s
256 -3.177871 10 C s 130 -3.157186 5 C s
257 -2.354891 10 C px 259 -2.020022 10 C pz
310 2.002369 12 N s 43 1.871113 2 N s
57 1.874222 2 N dyz 115 -1.739048 4 C dyz
Vector 330 Occ=0.000000D+00 E= 5.124148D+00
MO Center= 1.4D+00, -9.0D-01, 7.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.255067 6 C s 201 -1.834147 8 C pz
314 -1.809157 12 N s 198 -1.555770 8 C s
257 -1.424522 10 C px 343 1.352097 13 O s
259 1.301947 10 C pz 161 -1.274380 6 C py
252 -1.265650 10 C s 200 -1.249594 8 C py
Vector 331 Occ=0.000000D+00 E= 5.181960D+00
MO Center= 8.7D-01, 1.4D+00, 1.0D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 2.526450 5 C dyy 151 -2.249991 6 C s
169 -2.035601 6 C dxx 122 1.979495 5 C s
171 -1.931305 6 C dxz 314 -1.880168 12 N s
256 1.825618 10 C s 152 1.579399 6 C px
123 1.390824 5 C px 259 1.395447 10 C pz
Vector 332 Occ=0.000000D+00 E= 5.198988D+00
MO Center= -2.5D-01, -1.3D+00, 1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.064807 12 N s 314 -5.574968 12 N s
281 -3.792345 11 C s 155 3.402503 6 C s
39 3.198306 2 N s 126 -3.170607 5 C s
194 -2.713567 8 C s 43 -2.676948 2 N s
248 -2.334607 10 C s 343 2.300815 13 O s
Vector 333 Occ=0.000000D+00 E= 5.246433D+00
MO Center= -4.6D-01, 1.3D+00, -7.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.330219 2 N s 281 -3.456334 11 C s
43 -3.364079 2 N s 93 -3.292500 4 C s
126 -3.252349 5 C s 114 -2.721774 4 C dyy
252 2.486877 10 C s 159 2.306318 6 C s
100 2.286295 4 C pz 279 2.208227 11 C py
Vector 334 Occ=0.000000D+00 E= 5.359725D+00
MO Center= 3.7D-01, -1.6D+00, 4.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 3.485803 10 C s 200 2.982104 8 C py
159 -2.801728 6 C s 257 2.673842 10 C px
161 2.607923 6 C py 155 2.415688 6 C s
201 1.777675 8 C pz 325 1.757079 12 N dxy
328 1.763009 12 N dyz 281 -1.742100 11 C s
Vector 335 Occ=0.000000D+00 E= 5.426590D+00
MO Center= -2.6D-01, -1.9D+00, 4.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 2.455865 12 N dxz 198 1.823557 8 C s
312 -1.672571 12 N py 155 -1.561180 6 C s
327 -1.379036 12 N dyy 268 -1.275464 10 C dxz
254 -1.222523 10 C py 101 1.204081 4 C s
57 -1.179308 2 N dyz 194 1.168803 8 C s
Vector 336 Occ=0.000000D+00 E= 5.468098D+00
MO Center= -1.5D-01, 5.2D-01, -4.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.663443 2 N dyz 155 -2.345565 6 C s
126 2.232142 5 C s 196 1.965229 8 C py
267 1.852720 10 C dxy 115 -1.595058 4 C dyz
100 -1.586594 4 C pz 277 1.587187 11 C s
328 1.485327 12 N dyz 130 1.412583 5 C s
Vector 337 Occ=0.000000D+00 E= 5.475693D+00
MO Center= 6.3D-02, -1.7D-01, -1.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 2.978177 11 C py 253 -2.489039 10 C px
57 2.277434 2 N dyz 97 -2.285394 4 C s
267 -2.097830 10 C dxy 99 2.056374 4 C py
161 2.052056 6 C py 281 2.061255 11 C s
256 1.841322 10 C s 279 1.825857 11 C py
Vector 338 Occ=0.000000D+00 E= 5.482218D+00
MO Center= -9.2D-01, 1.7D+00, -1.4D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.498309 4 C dyz 56 -2.078604 2 N dyy
58 1.901563 2 N dzz 113 1.549082 4 C dxz
55 1.452892 2 N dxz 116 1.365338 4 C dzz
281 -1.336030 11 C s 114 -1.237686 4 C dyy
122 -1.203954 5 C s 8 -1.176820 1 O py
Vector 339 Occ=0.000000D+00 E= 6.335469D+00
MO Center= -5.9D-01, -2.2D+00, 2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 2.431004 12 N s 256 2.242642 10 C s
198 -2.044466 8 C s 306 -1.968663 12 N s
314 -1.851325 12 N s 326 -1.572817 12 N dxz
329 -1.510012 12 N dzz 324 -1.455363 12 N dxx
257 1.258007 10 C px 365 1.245405 14 O px
Vector 340 Occ=0.000000D+00 E= 6.354658D+00
MO Center= 5.1D-01, 5.5D-01, -2.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 2.126855 8 C s 176 1.922878 7 H s
39 -1.853018 2 N s 209 -1.783413 8 C dxy
171 -1.638952 6 C dxz 208 1.602881 8 C dxx
101 -1.485745 4 C s 122 1.465181 5 C s
35 1.436346 2 N s 191 1.392999 8 C px
Vector 341 Occ=0.000000D+00 E= 6.387264D+00
MO Center= 7.1D-01, 4.6D-01, -7.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 2.593036 8 C dxy 171 1.837495 6 C dxz
176 -1.825573 7 H s 191 -1.788006 8 C px
220 -1.462161 9 O px 115 -1.400423 4 C dyz
192 1.394469 8 C py 314 1.376108 12 N s
190 -1.328924 8 C s 208 -1.323391 8 C dxx
Vector 342 Occ=0.000000D+00 E= 6.432742D+00
MO Center= -3.9D-01, -2.7D+00, 6.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 2.051075 12 N pz 343 -1.785331 13 O s
307 1.660428 12 N px 313 1.495041 12 N pz
328 -1.478981 12 N dyz 372 1.448795 14 O s
338 1.397291 13 O pz 368 1.314291 14 O s
325 -1.280932 12 N dxy 339 -1.238371 13 O s
Vector 343 Occ=0.000000D+00 E= 6.437917D+00
MO Center= -1.1D+00, 2.2D+00, -1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.961102 2 N py 99 -1.659501 4 C py
14 1.633847 1 O s 41 1.519245 2 N py
38 1.490470 2 N pz 72 -1.366947 3 O s
9 1.345143 1 O pz 10 1.298811 1 O s
68 -1.298336 3 O s 66 1.278739 3 O py
Vector 344 Occ=0.000000D+00 E= 6.726955D+00
MO Center= -1.1D+00, 2.2D+00, -1.8D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -1.368598 11 C s 19 1.274616 1 O dxy
78 0.793745 3 O dxz 126 0.784621 5 C s
159 -0.705221 6 C s 252 0.695818 10 C s
25 -0.620310 1 O dxy 99 -0.576403 4 C py
22 -0.552973 1 O dyz 101 0.532400 4 C s
Vector 345 Occ=0.000000D+00 E= 6.733378D+00
MO Center= -3.8D-01, -2.7D+00, 7.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.184184 4 C s 155 1.100394 6 C s
283 -1.096229 11 C py 194 -1.046926 8 C s
256 0.828305 10 C s 351 -0.782286 13 O dyz
99 -0.703481 4 C py 198 -0.698975 8 C s
347 0.700557 13 O dxx 377 -0.681788 14 O dxy
Vector 346 Occ=0.000000D+00 E= 6.755471D+00
MO Center= -9.8D-01, 2.5D+00, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.975308 3 O dxz 19 -0.880946 1 O dxy
39 0.755142 2 N s 198 -0.691995 8 C s
130 0.617470 5 C s 20 0.610801 1 O dxz
281 -0.611860 11 C s 99 -0.575452 4 C py
81 -0.518856 3 O dzz 84 -0.505508 3 O dxz
Vector 347 Occ=0.000000D+00 E= 6.772629D+00
MO Center= -5.8D-01, -2.7D+00, 4.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.015223 4 C s 281 -1.601758 11 C s
283 -1.414532 11 C py 103 1.047958 4 C py
101 1.001419 4 C s 99 -0.982380 4 C py
253 0.894697 10 C px 377 -0.804797 14 O dxy
200 -0.654483 8 C py 133 0.633472 5 C pz
Vector 348 Occ=0.000000D+00 E= 6.807415D+00
MO Center= 1.9D+00, -1.3D+00, 9.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.032479 9 O dyz 232 -0.868276 9 O dxy
236 0.687859 9 O dzz 343 -0.622062 13 O s
241 -0.565153 9 O dyz 253 -0.506257 10 C px
281 0.490644 11 C s 252 -0.471845 10 C s
238 0.450506 9 O dxy 372 0.438816 14 O s
Vector 349 Occ=0.000000D+00 E= 6.818524D+00
MO Center= -6.0D-01, 3.0D-01, -6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.194095 2 N s 314 -1.911375 12 N s
99 -0.857789 4 C py 101 -0.841272 4 C s
348 0.790343 13 O dxy 343 0.755951 13 O s
78 -0.706891 3 O dxz 103 -0.695491 4 C py
283 -0.696889 11 C py 159 0.651273 6 C s
Vector 350 Occ=0.000000D+00 E= 6.824046D+00
MO Center= -8.7D-01, -8.3D-01, -4.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 2.418459 12 N s 159 1.597851 6 C s
43 1.578387 2 N s 194 -1.268557 8 C s
101 -1.241129 4 C s 256 -1.133977 10 C s
380 1.038293 14 O dyz 281 -0.847071 11 C s
254 0.808563 10 C py 126 -0.800693 5 C s
Vector 351 Occ=0.000000D+00 E= 6.829897D+00
MO Center= -3.7D-01, -2.1D+00, 5.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 1.321226 12 N pz 343 -1.270262 13 O s
314 1.261907 12 N s 348 -1.211250 13 O dxy
368 1.193933 14 O s 311 1.123405 12 N px
252 -0.987435 10 C s 339 -0.957388 13 O s
198 0.894534 8 C s 281 -0.845046 11 C s
Vector 352 Occ=0.000000D+00 E= 6.838592D+00
MO Center= -9.8D-01, 1.9D+00, -1.6D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.619448 2 N py 68 -1.309479 3 O s
10 1.252885 1 O s 99 -1.030695 4 C py
42 0.992198 2 N pz 281 -0.922400 11 C s
126 0.827490 5 C s 256 0.827444 10 C s
78 -0.816431 3 O dxz 22 -0.799893 1 O dyz
Vector 353 Occ=0.000000D+00 E= 6.870359D+00
MO Center= 2.2D+00, -1.2D+00, 1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 1.489031 8 C dxy 314 -1.184967 12 N s
235 1.077090 9 O dyz 212 1.070394 8 C dyz
233 1.064158 9 O dxz 170 0.992029 6 C dxy
266 -0.981670 10 C dxx 298 0.954230 11 C dyy
248 -0.929438 10 C s 223 0.924673 9 O s
Vector 354 Occ=0.000000D+00 E= 6.932773D+00
MO Center= -1.0D+00, 2.4D+00, -1.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.523559 11 C s 77 1.287722 3 O dxy
99 1.028666 4 C py 126 -1.010779 5 C s
83 -0.930617 3 O dxy 20 0.785506 1 O dxz
283 0.753693 11 C py 54 -0.613835 2 N dxy
80 -0.604314 3 O dyz 26 -0.592215 1 O dxz
Vector 355 Occ=0.000000D+00 E= 6.940539D+00
MO Center= -3.3D-01, -2.7D+00, 7.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -1.437073 11 C py 97 1.363573 4 C s
253 0.879286 10 C px 348 0.823276 13 O dxy
194 -0.817546 8 C s 252 -0.778755 10 C s
99 -0.718555 4 C py 352 0.707961 13 O dzz
380 0.630753 14 O dyz 354 -0.600404 13 O dxy
Vector 356 Occ=0.000000D+00 E= 6.967358D+00
MO Center= -9.5D-01, 9.9D-01, -1.2D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.447731 4 C s 126 -1.218470 5 C s
77 0.945431 3 O dxy 281 -0.855818 11 C s
159 0.666877 6 C s 161 -0.667293 6 C py
83 -0.648985 3 O dxy 19 -0.605439 1 O dxy
20 -0.572073 1 O dxz 198 -0.562435 8 C s
Vector 357 Occ=0.000000D+00 E= 6.982108D+00
MO Center= -7.5D-01, -1.5D+00, -1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.381787 11 C s 252 -2.795494 10 C s
126 1.726443 5 C s 155 -1.715189 6 C s
254 -1.532625 10 C py 97 -1.491418 4 C s
196 1.136206 8 C py 253 1.135156 10 C px
282 0.903217 11 C px 283 -0.791881 11 C py
Vector 358 Occ=0.000000D+00 E= 7.037000D+00
MO Center= -3.8D-02, -2.5D+00, 6.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 1.562825 11 C s 97 -1.236049 4 C s
313 0.928398 12 N pz 252 -0.887657 10 C s
349 -0.876307 13 O dxz 194 0.841702 8 C s
339 -0.772391 13 O s 378 0.752664 14 O dxz
99 0.742522 4 C py 155 -0.690936 6 C s
Vector 359 Occ=0.000000D+00 E= 7.039375D+00
MO Center= -1.0D+00, 2.4D+00, -1.7D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.206524 3 O dyz 41 -1.027937 2 N py
155 -0.997430 6 C s 22 -0.853000 1 O dyz
86 -0.836365 3 O dyz 10 -0.791545 1 O s
68 0.778830 3 O s 99 0.752914 4 C py
42 -0.714789 2 N pz 97 -0.585179 4 C s
Vector 360 Occ=0.000000D+00 E= 7.042674D+00
MO Center= 1.8D+00, -1.4D+00, 9.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 1.052957 9 O dyz 233 -0.935521 9 O dxz
241 -0.785563 9 O dyz 239 0.698480 9 O dxz
231 0.655959 9 O dxx 253 0.657443 10 C px
270 0.573908 10 C dyz 210 0.490775 8 C dxz
310 0.490985 12 N s 237 -0.474359 9 O dxx
Vector 361 Occ=0.000000D+00 E= 7.169469D+00
MO Center= -5.3D-01, -2.8D+00, 5.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -1.715934 11 C s 310 1.688314 12 N s
97 1.563281 4 C s 314 1.489374 12 N s
312 1.461722 12 N py 256 -1.151852 10 C s
254 1.096647 10 C py 283 -1.062803 11 C py
377 1.043988 14 O dxy 351 -1.013468 13 O dyz
Vector 362 Occ=0.000000D+00 E= 7.180438D+00
MO Center= -1.0D+00, 2.4D+00, -1.7D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.499033 2 N s 97 -1.942863 4 C s
43 1.669207 2 N s 100 1.586844 4 C pz
283 1.581271 11 C py 42 1.427838 2 N pz
252 1.342442 10 C s 41 -1.257239 2 N py
80 -1.137847 3 O dyz 155 1.120515 6 C s
Vector 363 Occ=0.000000D+00 E= 7.283617D+00
MO Center= 2.3D+00, -1.2D+00, 1.1D+00, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.383176 6 C s 155 -2.004435 6 C s
211 -1.745274 8 C dyy 223 1.596055 9 O s
209 1.349436 8 C dxy 151 1.271567 6 C s
256 -1.267064 10 C s 200 -1.190102 8 C py
101 -1.166748 4 C s 210 1.150429 8 C dxz
Vector 364 Occ=0.000000D+00 E= 7.293608D+00
MO Center= 2.2D+00, -1.2D+00, 1.0D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.929316 9 O s 252 -4.100185 10 C s
155 -2.941721 6 C s 195 -2.950198 8 C px
208 -2.635525 8 C dxx 194 2.344977 8 C s
224 -2.200322 9 O px 126 2.166774 5 C s
196 2.065030 8 C py 225 1.970977 9 O py
Vector 365 Occ=0.000000D+00 E= 7.377009D+00
MO Center= -4.4D-01, -2.7D+00, 6.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.185095 13 O s 368 3.152088 14 O s
314 2.477917 12 N s 198 -2.249144 8 C s
155 2.092977 6 C s 312 1.852790 12 N py
223 -1.695939 9 O s 310 -1.589149 12 N s
126 -1.506074 5 C s 342 -1.384423 13 O pz
Vector 366 Occ=0.000000D+00 E= 7.382167D+00
MO Center= -1.0D+00, 2.4D+00, -1.6D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.576603 3 O s 10 2.914485 1 O s
43 2.622132 2 N s 256 -1.950894 10 C s
281 -1.912450 11 C s 70 -1.749417 3 O py
126 -1.720163 5 C s 198 1.666540 8 C s
39 -1.546693 2 N s 41 -1.437061 2 N py
Vector 367 Occ=0.000000D+00 E= 7.423547D+00
MO Center= -5.4D-01, -2.4D+00, 4.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 4.053587 13 O s 368 -4.006471 14 O s
313 -2.767000 12 N pz 311 -2.465147 12 N px
68 1.338852 3 O s 252 1.272656 10 C s
194 -1.227523 8 C s 342 -1.226189 13 O pz
253 1.201181 10 C px 255 1.178903 10 C pz
Vector 368 Occ=0.000000D+00 E= 7.449907D+00
MO Center= -1.1D+00, 1.9D+00, -1.7D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.148604 1 O s 68 -4.253905 3 O s
41 3.560643 2 N py 99 -3.427531 4 C py
281 -2.967152 11 C s 42 2.612762 2 N pz
97 2.412373 4 C s 283 -2.354614 11 C py
13 1.785918 1 O pz 155 1.675094 6 C s
Vector 369 Occ=0.000000D+00 E= 8.584997D+00
MO Center= -3.9D-01, 9.7D-02, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.428022 11 C s 281 3.475281 11 C s
93 3.302703 4 C s 97 3.305071 4 C s
248 2.916040 10 C s 252 2.472917 10 C s
43 -2.393567 2 N s 289 -2.317604 11 C dxx
294 -2.320427 11 C dzz 292 -2.243938 11 C dyy
Vector 370 Occ=0.000000D+00 E= 8.677815D+00
MO Center= 7.4D-01, 1.2D+00, 9.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 4.860403 5 C s 151 4.402118 6 C s
155 4.030202 6 C s 126 3.474278 5 C s
159 -2.497197 6 C s 101 2.478909 4 C s
137 -2.152511 5 C dyy 139 -2.146706 5 C dzz
134 -2.135695 5 C dxx 168 -2.128468 6 C dzz
Vector 371 Occ=0.000000D+00 E= 8.816795D+00
MO Center= -2.6D-02, 1.6D-01, 3.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.652439 4 C s 252 -5.701635 10 C s
248 -4.247524 10 C s 93 4.085098 4 C s
314 3.173552 12 N s 43 -2.375849 2 N s
260 2.177602 10 C dxx 265 2.178837 10 C dzz
263 2.167760 10 C dyy 105 -2.123410 4 C dxx
Vector 372 Occ=0.000000D+00 E= 8.867027D+00
MO Center= 1.4D+00, -3.6D-01, 8.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.760519 8 C s 190 5.778719 8 C s
198 -3.123510 8 C s 202 -2.987962 8 C dxx
205 -2.964932 8 C dyy 207 -2.956231 8 C dzz
208 -2.691105 8 C dxx 211 -2.574334 8 C dyy
213 -2.577751 8 C dzz 159 -2.459476 6 C s
Vector 373 Occ=0.000000D+00 E= 8.976305D+00
MO Center= 7.0D-01, 8.5D-01, 7.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.931087 6 C s 126 -6.110910 5 C s
159 -5.003070 6 C s 151 3.515880 6 C s
122 -3.226320 5 C s 194 -3.101629 8 C s
281 3.102076 11 C s 256 2.466423 10 C s
101 2.353528 4 C s 252 -2.260046 10 C s
Vector 374 Occ=0.000000D+00 E= 9.034716D+00
MO Center= -1.6D-01, 3.2D-01, -8.5D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 9.133825 11 C s 97 -8.261511 4 C s
252 -6.716468 10 C s 126 4.880415 5 C s
155 -3.889415 6 C s 277 3.310522 11 C s
43 2.940716 2 N s 194 2.912260 8 C s
93 -2.782549 4 C s 248 -2.641795 10 C s
Vector 375 Occ=0.000000D+00 E= 1.270759D+01
MO Center= -5.7D-01, -5.4D-01, -2.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 5.437017 12 N s 306 5.294682 12 N s
35 -4.399965 2 N s 39 -4.408092 2 N s
256 2.767450 10 C s 198 -2.687395 8 C s
318 -2.491826 12 N dxx 321 -2.499383 12 N dyy
323 -2.491954 12 N dzz 47 2.069688 2 N dxx
Vector 376 Occ=0.000000D+00 E= 1.271755D+01
MO Center= -6.8D-01, 3.0D-01, -6.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.859078 2 N s 35 5.222105 2 N s
310 4.717145 12 N s 306 4.321431 12 N s
47 -2.501638 2 N dxx 50 -2.486972 2 N dyy
52 -2.496089 2 N dzz 53 -2.088442 2 N dxx
56 -2.070763 2 N dyy 58 -2.074696 2 N dzz
Vector 377 Occ=0.000000D+00 E= 1.778844D+01
MO Center= -3.8D-01, -1.8D+00, 1.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 6.246602 12 N s 364 4.915080 14 O s
368 4.465679 14 O s 335 4.204256 13 O s
339 4.116264 13 O s 343 -3.504009 13 O s
372 -3.217582 14 O s 43 -2.758835 2 N s
223 -2.666120 9 O s 219 -2.548918 9 O s
Vector 378 Occ=0.000000D+00 E= 1.781265D+01
MO Center= 5.9D-01, -6.3D-01, 1.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.383885 2 N s 223 5.314038 9 O s
219 4.986434 9 O s 314 4.575152 12 N s
6 3.068382 1 O s 10 2.886754 1 O s
335 2.799513 13 O s 364 2.735823 14 O s
68 2.697505 3 O s 14 -2.660356 1 O s
Vector 379 Occ=0.000000D+00 E= 1.784002D+01
MO Center= 4.2D-01, 7.0D-01, -5.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.255862 2 N s 223 -5.417871 9 O s
219 -4.993212 9 O s 101 -4.929825 4 C s
6 4.323871 1 O s 10 4.203347 1 O s
159 4.175027 6 C s 64 3.572851 3 O s
68 3.414439 3 O s 72 -3.389701 3 O s
Vector 380 Occ=0.000000D+00 E= 1.800958D+01
MO Center= -7.2D-01, -3.2D-01, -4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.494333 13 O s 72 5.279569 3 O s
372 -4.919286 14 O s 339 -4.512591 13 O s
68 -4.344538 3 O s 14 -4.267908 1 O s
368 4.053713 14 O s 335 -4.009827 13 O s
64 -3.842860 3 O s 10 3.713158 1 O s
Vector 381 Occ=0.000000D+00 E= 1.803024D+01
MO Center= -7.4D-01, 7.0D-02, -5.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.131903 3 O s 343 -5.695816 13 O s
14 -5.294904 1 O s 372 4.996246 14 O s
68 -4.907498 3 O s 339 4.441947 13 O s
64 -4.161309 3 O s 10 4.125905 1 O s
45 -3.944574 2 N py 368 -3.915760 14 O s
Vector 382 Occ=0.000000D+00 E= 3.492451D+01
MO Center= 7.0D-01, 6.5D-01, 7.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.464041 6 C s 101 4.435701 4 C s
155 4.283546 6 C s 151 3.637178 6 C s
314 -3.520619 12 N s 126 3.347165 5 C s
194 3.348152 8 C s 122 3.134601 5 C s
147 -2.685566 6 C s 43 -2.650834 2 N s
Vector 383 Occ=0.000000D+00 E= 3.564673D+01
MO Center= 2.9D-01, -3.5D-01, 1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 6.117243 8 C s 281 -4.948721 11 C s
277 -4.879514 11 C s 252 -3.469345 10 C s
273 3.127577 11 C s 190 3.009180 8 C s
198 -2.809137 8 C s 186 -2.734966 8 C s
211 -2.285802 8 C dyy 208 -2.115050 8 C dxx
Vector 384 Occ=0.000000D+00 E= 3.575269D+01
MO Center= 5.4D-01, 6.2D-01, 5.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.959150 8 C s 126 -5.165924 5 C s
198 -4.626234 8 C s 122 -3.877509 5 C s
281 3.341958 11 C s 190 3.008126 8 C s
118 2.940724 5 C s 130 2.915556 5 C s
252 -2.710893 10 C s 97 2.696139 4 C s
Vector 385 Occ=0.000000D+00 E= 3.588838D+01
MO Center= 8.3D-01, 4.3D-01, 8.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.948029 6 C s 159 -5.624104 6 C s
126 -5.107459 5 C s 252 -4.827676 10 C s
151 3.654272 6 C s 147 -3.322999 6 C s
194 -3.248067 8 C s 248 -3.200337 10 C s
101 2.895793 4 C s 169 -2.656684 6 C dxx
Vector 386 Occ=0.000000D+00 E= 3.615113D+01
MO Center= -1.9D-01, 6.0D-01, -6.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.462047 4 C s 252 -5.029884 10 C s
93 4.848021 4 C s 89 -3.717878 4 C s
43 -3.218396 2 N s 248 -3.180700 10 C s
111 -2.578109 4 C dxx 116 -2.477598 4 C dzz
114 -2.363926 4 C dyy 105 -2.317570 4 C dxx
Vector 387 Occ=0.000000D+00 E= 3.648301D+01
MO Center= 1.2D-02, 3.2D-01, 1.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.203418 11 C s 97 -6.801639 4 C s
252 -6.470668 10 C s 126 4.599950 5 C s
248 -3.388656 10 C s 277 3.370392 11 C s
194 3.329360 8 C s 155 -3.249134 6 C s
122 3.105133 5 C s 93 -2.809210 4 C s
Vector 388 Occ=0.000000D+00 E= 5.107809D+01
MO Center= -6.6D-01, 1.3D-01, -5.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.078615 2 N s 310 -5.433386 12 N s
35 4.122236 2 N s 306 -3.673629 12 N s
31 -3.358363 2 N s 198 3.026007 8 C s
302 2.998886 12 N s 256 -2.754703 10 C s
53 -2.048490 2 N dxx 58 -2.032762 2 N dzz
Vector 389 Occ=0.000000D+00 E= 5.116488D+01
MO Center= -6.0D-01, -3.8D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 6.316411 12 N s 39 5.889935 2 N s
306 4.060856 12 N s 35 3.599868 2 N s
302 -3.364049 12 N s 31 -3.003870 2 N s
256 2.490179 10 C s 327 -2.144660 12 N dyy
324 -2.068700 12 N dxx 329 -2.016763 12 N dzz
Vector 390 Occ=0.000000D+00 E= 6.749990D+01
MO Center= -6.0D-01, -1.9D+00, 5.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
314 7.270902 12 N s 368 4.844764 14 O s
339 3.996076 13 O s 372 -3.899282 14 O s
343 -3.613678 13 O s 364 3.590485 14 O s
43 -3.179980 2 N s 256 -3.092929 10 C s
360 -2.989600 14 O s 335 2.827544 13 O s
Vector 391 Occ=0.000000D+00 E= 6.754197D+01
MO Center= 1.4D+00, -9.9D-01, 6.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.717246 9 O s 43 4.484132 2 N s
314 4.400287 12 N s 219 4.192185 9 O s
215 -3.591632 9 O s 198 3.366571 8 C s
343 -2.470999 13 O s 155 -2.444597 6 C s
339 2.379797 13 O s 14 -2.238464 1 O s
Vector 392 Occ=0.000000D+00 E= 6.772178D+01
MO Center= -2.7D-01, 1.0D+00, -1.0D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.012734 2 N s 101 -5.643662 4 C s
10 4.885264 1 O s 159 4.732423 6 C s
223 -4.148881 9 O s 14 -4.078530 1 O s
72 -3.825981 3 O s 68 3.689015 3 O s
6 3.416768 1 O s 103 -3.271006 4 C py
Vector 393 Occ=0.000000D+00 E= 6.834656D+01
MO Center= -7.1D-01, 1.7D-01, -5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.680634 3 O s 343 5.641449 13 O s
14 -5.094607 1 O s 68 -5.073735 3 O s
372 -4.953156 14 O s 159 -4.696375 6 C s
339 -4.355654 13 O s 10 3.952892 1 O s
45 -3.830234 2 N py 368 3.771688 14 O s
Vector 394 Occ=0.000000D+00 E= 6.845811D+01
MO Center= -6.6D-01, -3.4D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -7.008280 13 O s 72 6.519440 3 O s
372 5.989612 14 O s 14 -5.532554 1 O s
339 5.099615 13 O s 68 -4.801268 3 O s
198 4.431822 8 C s 45 -4.266554 2 N py
368 -4.272392 14 O s 317 4.048177 12 N pz
center of mass
--------------
x = -0.01939099 y = -0.03931725 z = -0.03073702
moments of inertia (a.u.)
------------------
3427.570027572726 283.277810488715 -631.167076615195
283.277810488715 1644.664234808662 825.969975785204
-631.167076615195 825.969975785204 3409.230787621862
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -46.000000 -46.000000 92.000000
1 1 0 0 0.580883 0.044433 0.044433 0.492017
1 0 1 0 1.967259 0.884024 0.884024 0.199211
1 0 0 1 1.095496 0.563999 0.563999 -0.032502
2 2 0 0 -57.431186 -236.012009 -236.012009 414.592831
2 1 1 0 4.040712 69.720665 69.720665 -135.400618
2 1 0 1 -4.184110 -163.772495 -163.772495 323.360880
2 0 2 0 -66.483820 -690.716937 -690.716937 1314.950054
2 0 1 1 10.946780 207.272241 207.272241 -403.597703
2 0 0 2 -57.616928 -240.966817 -240.966817 424.316707
Task times cpu: 364.5s wall: 365.2s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe0-117215.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 46 is plotted
max element 0.23871373622870043
Task times cpu: 1.9s wall: 2.0s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe0-117215.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 47 is plotted
max element 0.24918683507954328
Task times cpu: 1.9s wall: 2.0s
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: 1.46e+04 1.46e+04 6.42e+06 1.74e+05 5.19e+05 0 0 9.71e+04
number of processes/call 1.30e+00 5.26e+00 1.18e+00 0.00e+00 0.00e+00
bytes total: 4.88e+10 3.16e+09 5.98e+09 0.00e+00 0.00e+00 7.77e+05
bytes remote: 4.20e+10 2.64e+09 2.77e+09 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 4519968 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 125416 39584504
maximum total K-bytes 126 39585
maximum total M-bytes 1 40
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: 26050.9s wall: 26190.9s
# MYMACHINENAME: Eric Bylaska - arrow1.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.