Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=79878 datafilename=mo_orbital_nwchemarrows-2024-12-15-0-49-186727.out-185949-2024-12-14-17:37:3
argument 1 = /anfhome/eric.bylaska/Work/SNWC/arrows-186727/nwchemarrows-2024-12-15-0-49-186727.nw
NWChem w/ OpenMP: maximum threads = 1
============================== echo of input deck ==============================
permanent_dir /anfhome/eric.bylaska/Work/SNWC/arrows-186727
scratch_dir /anfhome/eric.bylaska/Work/SNWC/arrows-186727
######################### START NWCHEM INPUT DECK - NWJOB 186727 ########################
#
# NWChemJobId: 675dc9e3da4a576111ee5335
#
# NWChem Input Generation (tnt_submit5) - The current time is Sat Dec 14 10:09:29 2024
# - adding tag homolumoresubmitjob:79878:homolumoresubmitjob osmiles:OCN(N(=O)=O)CN(N(=O)=O)CNN(=O)=O:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 186727
# - mformula = C3H8N6O7
# - name = /srv/arrows/Projects/Work/homolumo-79878.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients}
# - smiles = OCN(N(=O)=O)CN(N(=O)=O)CNN(=O)=O
# - csmiles = OCN(N(=O)=O)CN(N(=O)=O)CNN(=O)=O
# - InChI = InChI=1S/C3H8N6O7/c10-3-6(9(15)16)2-5(8(13)14)1-4-7(11)12/h4,10H,1-3H2
# - InChIKey = KLQICZGVIIMEGJ-UHFFFAOYSA-N
# - pubchem_cid = 0
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = cb
# - 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
#
#
#
# | |
# | |
# | |
#
#
# H N
#
# ___ ___ \_
# \__ __/ \_ \_
# \_ \
# N \ O O
# H H
#
#
# | \ / | |
# | \ / | |
# | \ / | |
# | \ |
# | \ /
# H __________/_ /_ N
# / \__ __/ \__
# / \_ __/ \_ ___ \_
# | \_ __/ \_ __/ \_ \_
# / \_ \
# / N N \ O
# /
#
# H
# | |
# | |
# | |
# |
# |
# N H _________/_
# / \__
# _/ \_ | \__
# _/ _/ \_ \_ / \_
# / _/ \_ \ /
# O / \ O / O
#
#
# H
# |
# |
# |
#
#
# H
#
#
#
#
#
title "swnc: cb theory=dft xc=b3lyp formula=C3H8N6O7 charge=0 mult=1"
#machinejob:Shirky
#vtag= homolumoresubmitjob:79878:homolumoresubmitjob osmiles:OCN(N(=O)=O)CN(N(=O)=O)CNN(=O)=O:osmiles
echo
start dft-b3lyp-186727
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
O 0.589363 1.456942 3.023539
N 1.156842 1.446438 1.936911
O 1.749675 2.380460 1.411977
N 1.165630 0.259661 1.248838
C 0.143693 -0.736270 1.591666
N -0.304241 -1.437353 0.408716
C -1.424986 -1.003212 -0.407273
N -1.131442 0.081796 -1.343641
C -0.002901 0.037177 -2.266956
O 1.174176 0.612403 -1.735099
N -1.631292 1.349737 -1.064556
O -2.482545 1.455541 -0.195340
O -1.180804 2.264526 -1.745723
N 0.477033 -2.505643 -0.048349
O 0.132743 -3.035304 -1.097941
O 1.426084 -2.824660 0.642434
H 1.394906 0.401747 0.267425
H -0.713395 -0.237451 2.039332
H 0.543486 -1.454569 2.299440
H -2.212279 -0.650516 0.248265
H -1.773926 -1.862485 -0.967139
H -0.291927 0.523889 -3.193571
H 0.200580 -1.013384 -2.446932
H 1.108650 1.571343 -1.826398
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
print "final vectors"
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.576000 2.126000 1.576000 2.126000 2.096000 2.126000 2.096000 2.126000 2.096000 1.576000 2.126000 1.576000 1.576000 2.126000 1.576000 1.576000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-186727.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
62
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-186727.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
63
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 186727 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.2.3
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2022
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = bsc120c-pg0-10
program = /opt/nwchem/bin/nwchem
date = Sun Dec 15 01:07:32 2024
compiled = Sun_Oct_20_01:57:29_2024
source = /nwchem
nwchem branch = 7.2.3
nwchem revision = v7.2.0-beta1-1251-g8b10b93970
ga revision = v5.8.2-185-g339b4f1e
use scalapack = T
input = /anfhome/eric.bylaska/Work/SNWC/arrows-186727/nwchemarrows-2024-12-15-0-49-186727.nw
prefix = dft-b3lyp-186727.
data base = /anfhome/eric.bylaska/Work/SNWC/arrows-186727/dft-b3lyp-186727.db
status = startup
nproc = 119
time left = -1s
Memory information
------------------
heap = 96847642 doubles = 738.9 Mbytes
stack = 96847643 doubles = 738.9 Mbytes
global = 55341511 doubles = 422.2 Mbytes (distinct from heap & stack)
total = 249036796 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /anfhome/eric.bylaska/Work/SNWC/arrows-186727
0 scratch = /anfhome/eric.bylaska/Work/SNWC/arrows-186727
NWChem Input Module
-------------------
swnc: cb theory=dft xc=b3lyp formula=C3H8N6O7 charge=0 mult=1
-------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
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 0.58978093 1.45769635 3.02094825
2 N 7.0000 1.15725993 1.44719235 1.93432025
3 O 8.0000 1.75009293 2.38121435 1.40938625
4 N 7.0000 1.16604793 0.26041535 1.24624725
5 C 6.0000 0.14411093 -0.73551565 1.58907525
6 N 7.0000 -0.30382307 -1.43659865 0.40612525
7 C 6.0000 -1.42456807 -1.00245765 -0.40986375
8 N 7.0000 -1.13102407 0.08255035 -1.34623175
9 C 6.0000 -0.00248307 0.03793135 -2.26954675
10 O 8.0000 1.17459393 0.61315735 -1.73768975
11 N 7.0000 -1.63087407 1.35049135 -1.06714675
12 O 8.0000 -2.48212707 1.45629535 -0.19793075
13 O 8.0000 -1.18038607 2.26528035 -1.74831375
14 N 7.0000 0.47745093 -2.50488865 -0.05093975
15 O 8.0000 0.13316093 -3.03454965 -1.10053175
16 O 8.0000 1.42650193 -2.82390565 0.63984325
17 H 1.0000 1.39532393 0.40250135 0.26483425
18 H 1.0000 -0.71297707 -0.23669665 2.03674125
19 H 1.0000 0.54390393 -1.45381465 2.29684925
20 H 1.0000 -2.21186107 -0.64976165 0.24567425
21 H 1.0000 -1.77350807 -1.86173065 -0.96972975
22 H 1.0000 -0.29150907 0.52464335 -3.19616175
23 H 1.0000 0.20099793 -1.01262965 -2.44952275
24 H 1.0000 1.10906793 1.57209735 -1.82898875
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1293.3824786191
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 0.0000000000
XYZ format geometry
-------------------
24
geometry
O 0.58978093 1.45769635 3.02094825
N 1.15725993 1.44719235 1.93432025
O 1.75009293 2.38121435 1.40938625
N 1.16604793 0.26041535 1.24624725
C 0.14411093 -0.73551565 1.58907525
N -0.30382307 -1.43659865 0.40612525
C -1.42456807 -1.00245765 -0.40986375
N -1.13102407 0.08255035 -1.34623175
C -0.00248307 0.03793135 -2.26954675
O 1.17459393 0.61315735 -1.73768975
N -1.63087407 1.35049135 -1.06714675
O -2.48212707 1.45629535 -0.19793075
O -1.18038607 2.26528035 -1.74831375
N 0.47745093 -2.50488865 -0.05093975
O 0.13316093 -3.03454965 -1.10053175
O 1.42650193 -2.82390565 0.63984325
H 1.39532393 0.40250135 0.26483425
H -0.71297707 -0.23669665 2.03674125
H 0.54390393 -1.45381465 2.29684925
H -2.21186107 -0.64976165 0.24567425
H -1.77350807 -1.86173065 -0.96972975
H -0.29150907 0.52464335 -3.19616175
H 0.20099793 -1.01262965 -2.44952275
H 1.10906793 1.57209735 -1.82898875
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 O | 2.31667 | 1.22593
3 O | 2 N | 2.31397 | 1.22450
4 N | 2 N | 2.59241 | 1.37185
5 C | 4 N | 2.77331 | 1.46757
6 N | 5 C | 2.73295 | 1.44621
7 C | 6 N | 2.74524 | 1.45272
8 N | 7 C | 2.76456 | 1.46294
9 C | 8 N | 2.75674 | 1.45880
10 O | 9 C | 2.67199 | 1.41395
11 N | 8 N | 2.62897 | 1.39119
12 O | 11 N | 2.30776 | 1.22121
13 O | 11 N | 2.31734 | 1.22628
14 N | 6 N | 2.64598 | 1.40019
15 O | 14 N | 2.31499 | 1.22504
16 O | 14 N | 2.29868 | 1.21641
17 H | 4 N | 1.92337 | 1.01781
18 H | 5 C | 2.05609 | 1.08804
19 H | 5 C | 2.04992 | 1.08477
20 H | 7 C | 2.04750 | 1.08349
21 H | 7 C | 2.04716 | 1.08331
22 H | 9 C | 2.05193 | 1.08584
23 H | 9 C | 2.05057 | 1.08511
24 H | 10 O | 1.82454 | 0.96550
------------------------------------------------------------------------------
number of included internuclear distances: 23
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 O | 2 N | 3 O | 126.69
1 O | 2 N | 4 N | 117.06
3 O | 2 N | 4 N | 116.22
2 N | 4 N | 5 C | 117.74
2 N | 4 N | 17 H | 111.37
5 C | 4 N | 17 H | 118.48
4 N | 5 C | 6 N | 110.71
4 N | 5 C | 18 H | 109.48
4 N | 5 C | 19 H | 110.19
6 N | 5 C | 18 H | 108.35
6 N | 5 C | 19 H | 109.08
18 H | 5 C | 19 H | 108.99
5 C | 6 N | 7 C | 123.61
5 C | 6 N | 14 N | 117.65
7 C | 6 N | 14 N | 118.37
6 N | 7 C | 8 N | 115.24
6 N | 7 C | 20 H | 108.54
6 N | 7 C | 21 H | 107.56
8 N | 7 C | 20 H | 106.96
8 N | 7 C | 21 H | 108.79
20 H | 7 C | 21 H | 109.68
7 C | 8 N | 9 C | 122.52
7 C | 8 N | 11 N | 118.39
9 C | 8 N | 11 N | 115.65
8 N | 9 C | 10 O | 113.17
8 N | 9 C | 22 H | 108.69
8 N | 9 C | 23 H | 106.24
10 O | 9 C | 22 H | 111.11
10 O | 9 C | 23 H | 107.47
22 H | 9 C | 23 H | 110.02
9 C | 10 O | 24 H | 108.18
8 N | 11 N | 12 O | 118.18
8 N | 11 N | 13 O | 115.88
12 O | 11 N | 13 O | 125.93
6 N | 14 N | 15 O | 116.92
6 N | 14 N | 16 O | 116.75
15 O | 14 N | 16 O | 126.33
------------------------------------------------------------------------------
number of included internuclear angles: 37
==============================================================================
library name resolved from: environment
library file name is:
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
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
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=b3lyp formula=C3H8N6O7 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
in cosmo_initialize ...
solvent parameters
solvname_short: unkn
solvname_long: unknown
dielec: 78.4000
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 1.11452435 2.75464669 5.70876442 1.576
2 2.18690416 2.73479700 3.65533525 2.126
3 3.30719609 4.49984265 2.66335382 1.576
4 2.20351107 0.49211366 2.35506582 2.126
5 0.27233016 -1.38992303 3.00291680 2.096
6 -0.57414236 -2.71477779 0.76746544 2.126
7 -2.69204331 -1.89437026 -0.77453018 2.096
8 -2.13732558 0.15599755 -2.54400912 2.126
9 -0.00469233 0.07167987 -4.28882148 2.096
10 2.21966067 1.15869939 -3.28375748 1.576
11 -3.08190512 2.55205861 -2.01661495 2.126
12 -4.69054004 2.75199918 -0.37403488 1.576
13 -2.23060624 4.28075916 -3.30383393 1.576
14 0.90225143 -4.73355317 -0.09626217 2.126
15 0.25163767 -5.73446733 -2.07970345 1.576
16 2.69569777 -5.33640789 1.20912842 1.576
17 2.63677989 0.76061727 0.50046416 1.172
18 -1.34733130 -0.44729180 3.84888287 1.172
19 1.02782939 -2.74731132 4.34041572 1.172
20 -4.17981135 -1.22787147 0.46425701 1.172
21 -3.35144430 -3.51816078 -1.83252351 1.172
22 -0.55087227 0.99143218 -6.03986992 1.172
23 0.37983101 -1.91359256 -4.62892680 1.172
24 2.09583449 2.97083323 -3.45628757 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 59, 0 ) 0
2 ( 54, 0 ) 0
3 ( 63, 0 ) 0
4 ( 36, 0 ) 0
5 ( 38, 0 ) 0
6 ( 11, 0 ) 0
7 ( 38, 0 ) 0
8 ( 16, 0 ) 0
9 ( 47, 0 ) 0
10 ( 42, 0 ) 0
11 ( 44, 0 ) 0
12 ( 60, 0 ) 0
13 ( 57, 0 ) 0
14 ( 46, 0 ) 0
15 ( 56, 0 ) 0
16 ( 59, 0 ) 0
17 ( 5, 0 ) 0
18 ( 28, 0 ) 0
19 ( 30, 0 ) 0
20 ( 28, 0 ) 0
21 ( 28, 0 ) 0
22 ( 32, 0 ) 0
23 ( 22, 0 ) 0
24 ( 54, 0 ) 0
number of -cosmo- surface points = 953
molecular surface = 213.721 angstrom**2
molecular volume = 129.686 angstrom**3
G(cav/disp) = 1.929 kcal/mol
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 4.50000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 8.000 1.576
2 7.000 2.126
3 8.000 1.576
4 7.000 2.126
5 6.000 2.096
6 7.000 2.126
7 6.000 2.096
8 7.000 2.126
9 6.000 2.096
10 8.000 1.576
11 7.000 2.126
12 8.000 1.576
13 8.000 1.576
14 7.000 2.126
15 8.000 1.576
16 8.000 1.576
17 1.000 1.172
18 1.000 1.172
19 1.000 1.172
20 1.000 1.172
21 1.000 1.172
22 1.000 1.172
23 1.000 1.172
24 1.000 1.172
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 24
No. of electrons : 124
Alpha electrons : 62
Beta electrons : 62
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: 544
number of shells: 224
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 17.0 434
N 0.65 49 16.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1144
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -966.29820706
Non-variational initial energy
------------------------------
Total energy = -974.458398
1-e energy = -3899.166597
2-e energy = 1631.325721
HOMO = -0.279997
LUMO = -0.014761
Time after variat. SCF: 5.1
Time prior to 1st pass: 5.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.83 96831090
Stack Space remaining (MW): 96.84 96844044
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -973.3439455850 -2.27D+03 1.26D-02 1.04D+01 7.5
d= 0,ls=0.0,diis 2 -970.8785452333 2.47D+00 8.90D-03 3.95D+01 9.8
d= 0,ls=0.0,diis 3 -974.1058014384 -3.23D+00 2.61D-03 8.93D-01 11.9
d= 0,ls=0.0,diis 4 -974.1190020563 -1.32D-02 1.40D-03 7.27D-01 14.1
d= 0,ls=0.0,diis 5 -974.1871937854 -6.82D-02 9.59D-04 3.82D-02 16.5
Resetting Diis
d= 0,ls=0.0,diis 6 -974.1897078923 -2.51D-03 6.44D-04 1.13D-02 19.0
d= 0,ls=0.0,diis 7 -974.1906927202 -9.85D-04 4.71D-04 6.28D-04 21.5
d= 0,ls=0.0,diis 8 -974.1904822954 2.10D-04 9.34D-05 2.73D-03 23.9
d= 0,ls=0.0,diis 9 -974.1907510345 -2.69D-04 5.30D-05 9.37D-05 26.3
d= 0,ls=0.0,diis 10 -974.1907585317 -7.50D-06 3.77D-05 1.07D-05 28.8
d= 0,ls=0.0,diis 11 -974.1907593842 -8.53D-07 2.89D-05 2.33D-06 31.2
d= 0,ls=0.0,diis 12 -974.1907595588 -1.75D-07 5.18D-06 3.50D-07 33.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.83 96827250
Stack Space remaining (MW): 96.84 96844044
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -974.2182388404 -2.75D-02 2.62D-03 1.85D-02 36.6
d= 0,ls=0.0,diis 2 -974.2209079015 -2.67D-03 3.25D-04 2.89D-02 39.4
d= 0,ls=0.0,diis 3 -974.2234468174 -2.54D-03 1.47D-04 4.57D-03 42.1
d= 0,ls=0.0,diis 4 -974.2238652351 -4.18D-04 5.23D-05 1.81D-04 44.7
d= 0,ls=0.0,diis 5 -974.2238721692 -6.93D-06 1.82D-05 1.11D-04 47.4
d= 0,ls=0.0,diis 6 -974.2238806661 -8.50D-06 6.67D-06 1.44D-05 50.0
d= 0,ls=0.0,diis 7 -974.2238818743 -1.21D-06 4.11D-06 1.48D-06 52.8
d= 0,ls=0.0,diis 8 -974.2238819877 -1.13D-07 3.17D-06 2.27D-07 55.4
Total DFT energy = -974.223881987656
One electron energy = -3899.001138814549
Coulomb energy = 1753.633294181504
Exchange-Corr. energy = -120.767922930319
Nuclear repulsion energy = 1293.382478619056
COSMO energy = -1.470593043349
Numeric. integr. density = 123.999932330142
Total iterative time = 50.4s
COSMO solvation results
-----------------------
gas phase energy = -974.190759558766
sol phase energy = -974.223881987656
(electrostatic) solvation energy = 0.033122428891 ( 20.78 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.919982D+01
MO Center= 1.4D+00, -2.8D+00, 6.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
436 0.552688 16 O s 437 0.463238 16 O s
449 -0.048887 16 O s 445 0.045055 16 O s
391 0.029859 14 N s
Vector 2 Occ=2.000000D+00 E=-1.919748D+01
MO Center= 1.3D-01, -3.0D+00, -1.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
407 0.552693 15 O s 408 0.463223 15 O s
420 -0.051734 15 O s 416 0.045246 15 O s
391 0.032483 14 N s
Vector 3 Occ=2.000000D+00 E=-1.919342D+01
MO Center= -2.5D+00, 1.5D+00, -2.0D-01, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.552663 12 O s 321 0.463211 12 O s
333 -0.050827 12 O s 329 0.044932 12 O s
304 0.036595 11 N s
Vector 4 Occ=2.000000D+00 E=-1.919272D+01
MO Center= -1.2D+00, 2.3D+00, -1.7D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.552666 13 O s 350 0.463206 13 O s
362 -0.049272 13 O s 358 0.045411 13 O s
304 0.039538 11 N s
Vector 5 Occ=2.000000D+00 E=-1.918946D+01
MO Center= 5.9D-01, 1.5D+00, 3.0D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552684 1 O s 2 0.463290 1 O s
14 -0.043922 1 O s 10 0.042681 1 O s
Vector 6 Occ=2.000000D+00 E=-1.918678D+01
MO Center= 1.7D+00, 2.4D+00, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552681 3 O s 60 0.463303 3 O s
72 -0.044584 3 O s 68 0.042359 3 O s
Vector 7 Occ=2.000000D+00 E=-1.916817D+01
MO Center= 1.2D+00, 6.1D-01, -1.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.552741 10 O s 263 0.463105 10 O s
271 0.042625 10 O s 275 -0.031260 10 O s
Vector 8 Occ=2.000000D+00 E=-1.462257D+01
MO Center= 4.8D-01, -2.5D+00, -5.1D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 0.559313 14 N s 379 0.457623 14 N s
387 0.056337 14 N s
Vector 9 Occ=2.000000D+00 E=-1.461551D+01
MO Center= -1.6D+00, 1.4D+00, -1.1D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.559314 11 N s 292 0.457611 11 N s
300 0.057623 11 N s
Vector 10 Occ=2.000000D+00 E=-1.461189D+01
MO Center= 1.2D+00, 1.4D+00, 1.9D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559303 2 N s 31 0.457666 2 N s
39 0.055678 2 N s
Vector 11 Occ=2.000000D+00 E=-1.443743D+01
MO Center= -3.0D-01, -1.4D+00, 4.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.559248 6 N s 147 0.457211 6 N s
155 0.063305 6 N s 159 -0.054337 6 N s
391 0.033361 14 N s
Vector 12 Occ=2.000000D+00 E=-1.442568D+01
MO Center= -1.1D+00, 8.3D-02, -1.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.559236 8 N s 205 0.457219 8 N s
213 0.064531 8 N s 217 -0.061232 8 N s
304 0.026214 11 N s
Vector 13 Occ=2.000000D+00 E=-1.441244D+01
MO Center= 1.2D+00, 2.6D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.559198 4 N s 89 0.457278 4 N s
97 0.057350 4 N s 101 -0.034694 4 N s
Vector 14 Occ=2.000000D+00 E=-1.028788D+01
MO Center= -1.4D+00, -1.0D+00, -4.1D-01, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.564819 7 C s 176 0.452285 7 C s
184 0.092299 7 C s 188 0.073396 7 C s
217 -0.026060 8 N s 159 -0.025200 6 N s
Vector 15 Occ=2.000000D+00 E=-1.028776D+01
MO Center= 1.4D-01, -7.4D-01, 1.6D+00, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564809 5 C s 118 0.452372 5 C s
126 0.087087 5 C s 130 0.036756 5 C s
101 -0.026953 4 N s
Vector 16 Occ=2.000000D+00 E=-1.028618D+01
MO Center= -2.5D-03, 3.8D-02, -2.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.565359 9 C s 234 0.452884 9 C s
242 0.090864 9 C s
Vector 17 Occ=2.000000D+00 E=-1.289962D+00
MO Center= 5.8D-01, -2.6D+00, -9.1D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 0.405821 14 N s 441 0.257298 16 O s
412 0.243871 15 O s 445 0.151087 16 O s
379 -0.142551 14 N s 416 0.141638 15 O s
387 0.127658 14 N s 151 0.114253 6 N s
378 -0.094470 14 N s 437 -0.088659 16 O s
Vector 18 Occ=2.000000D+00 E=-1.283042D+00
MO Center= -1.7D+00, 1.5D+00, -1.0D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.404551 11 N s 325 0.252919 12 O s
354 0.248683 13 O s 329 0.145042 12 O s
292 -0.142577 11 N s 358 0.142889 13 O s
300 0.135228 11 N s 209 0.116271 8 N s
291 -0.094459 11 N s 321 -0.086999 12 O s
Vector 19 Occ=2.000000D+00 E=-1.278188D+00
MO Center= 1.2D+00, 1.6D+00, 2.0D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.409098 2 N s 6 0.251473 1 O s
64 0.248666 3 O s 31 -0.143540 2 N s
68 0.140915 3 O s 10 0.138110 1 O s
39 0.138799 2 N s 93 0.120513 4 N s
30 -0.095125 2 N s 2 -0.086184 1 O s
Vector 20 Occ=2.000000D+00 E=-1.109249D+00
MO Center= 6.3D-01, -2.7D+00, -1.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 0.354073 15 O s 441 -0.345823 16 O s
416 0.260320 15 O s 445 -0.252684 16 O s
386 -0.173188 14 N pz 384 -0.129753 14 N px
382 -0.122676 14 N pz 408 -0.121322 15 O s
437 0.118363 16 O s 380 -0.091931 14 N px
Vector 21 Occ=2.000000D+00 E=-1.102796D+00
MO Center= -1.7D+00, 1.6D+00, -1.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.351126 12 O s 354 -0.336500 13 O s
329 0.257542 12 O s 358 -0.249368 13 O s
299 0.152316 11 N pz 297 -0.130090 11 N px
321 -0.120234 12 O s 350 0.115361 13 O s
295 0.107731 11 N pz 293 -0.091915 11 N px
Vector 22 Occ=2.000000D+00 E=-1.096568D+00
MO Center= 1.2D+00, 1.7D+00, 2.1D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.353033 3 O s 6 0.350745 1 O s
10 0.253196 1 O s 68 -0.252603 3 O s
38 0.158761 2 N pz 60 0.120552 3 O s
2 -0.119817 1 O s 36 -0.115206 2 N px
34 0.112371 2 N pz 37 -0.092615 2 N py
Vector 23 Occ=2.000000D+00 E=-1.074016D+00
MO Center= 5.6D-01, 5.8D-01, -1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.448417 10 O s 271 0.318933 10 O s
238 0.171309 9 C s 263 -0.153004 10 O s
209 0.148046 8 N s 354 -0.121102 13 O s
213 0.101538 8 N s 262 -0.099189 10 O s
391 -0.089028 14 N s 535 0.076223 24 H s
Vector 24 Occ=2.000000D+00 E=-1.036725D+00
MO Center= 1.3D-02, -8.8D-01, 2.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.352163 6 N s 155 0.174256 6 N s
93 0.168533 4 N s 267 -0.162175 10 O s
159 -0.153828 6 N s 122 0.142824 5 C s
209 0.130429 8 N s 180 0.127060 7 C s
147 -0.120145 6 N s 271 -0.106032 10 O s
Vector 25 Occ=2.000000D+00 E=-9.992771D-01
MO Center= -1.9D-01, 4.6D-01, -1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.330442 8 N s 93 -0.275487 4 N s
213 0.144630 8 N s 267 -0.144266 10 O s
97 -0.141647 4 N s 217 -0.115383 8 N s
205 -0.111410 8 N s 298 -0.109238 11 N py
180 0.106023 7 C s 122 -0.104501 5 C s
Vector 26 Occ=2.000000D+00 E=-9.761488D-01
MO Center= 2.0D-01, -9.6D-02, 3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.296448 4 N s 151 -0.261604 6 N s
209 0.223668 8 N s 97 0.126027 4 N s
155 -0.120420 6 N s 37 -0.109159 2 N py
64 -0.105825 3 O s 6 -0.102390 1 O s
89 -0.099777 4 N s 267 -0.092825 10 O s
Vector 27 Occ=2.000000D+00 E=-8.010322D-01
MO Center= -7.8D-01, -4.3D-01, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.343179 7 C s 122 -0.200649 5 C s
296 -0.152893 11 N s 211 -0.137079 8 N py
354 0.118912 13 O s 176 -0.116612 7 C s
358 0.110365 13 O s 298 0.109536 11 N py
152 -0.106511 6 N px 207 -0.089974 8 N py
Vector 28 Occ=2.000000D+00 E=-7.973364D-01
MO Center= 2.1D-01, -1.0D+00, 7.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.278943 5 C s 383 -0.216790 14 N s
412 0.148042 15 O s 153 0.140477 6 N py
416 0.130509 15 O s 35 -0.128619 2 N s
385 -0.122686 14 N py 441 0.121129 16 O s
180 0.118938 7 C s 445 0.117783 16 O s
Vector 29 Occ=2.000000D+00 E=-7.621743D-01
MO Center= -5.0D-01, 2.3D-01, -1.6D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.357402 9 C s 296 -0.175452 11 N s
267 -0.140043 10 O s 325 0.137310 12 O s
210 0.123109 8 N px 234 -0.120981 9 C s
329 0.114474 12 O s 271 -0.111260 10 O s
298 0.108305 11 N py 212 -0.107228 8 N pz
Vector 30 Occ=2.000000D+00 E=-6.927652D-01
MO Center= 5.1D-01, 8.9D-02, 7.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.246791 2 N s 93 -0.174906 4 N s
6 -0.163491 1 O s 10 -0.164083 1 O s
151 0.144869 6 N s 64 -0.139659 3 O s
68 -0.129468 3 O s 383 -0.126432 14 N s
97 -0.125005 4 N s 39 0.123840 2 N s
Vector 31 Occ=2.000000D+00 E=-6.595549D-01
MO Center= 3.7D-02, -2.4D-01, 2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.184424 5 C s 383 0.143259 14 N s
296 -0.138524 11 N s 96 0.134506 4 N pz
151 -0.128780 6 N s 209 0.123903 8 N s
358 0.124172 13 O s 354 0.123384 13 O s
238 -0.121318 9 C s 441 -0.120344 16 O s
Vector 32 Occ=2.000000D+00 E=-6.256404D-01
MO Center= -3.7D-01, 1.7D-01, -3.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.192214 11 N s 329 -0.170317 12 O s
325 -0.164702 12 O s 217 0.159245 8 N s
304 -0.154726 11 N s 358 -0.153693 13 O s
101 -0.150003 4 N s 354 -0.146322 13 O s
180 0.124907 7 C s 412 -0.122433 15 O s
Vector 33 Occ=2.000000D+00 E=-6.160159D-01
MO Center= 3.0D-01, -2.0D+00, -1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.327207 6 N s 416 -0.234856 15 O s
445 -0.221790 16 O s 412 -0.205794 15 O s
383 0.203391 14 N s 391 -0.198854 14 N s
441 -0.199709 16 O s 188 -0.136368 7 C s
385 -0.135578 14 N py 415 0.132519 15 O pz
Vector 34 Occ=2.000000D+00 E=-6.110249D-01
MO Center= -4.5D-01, 3.0D-01, -4.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.236501 7 C s 217 -0.228528 8 N s
329 0.178469 12 O s 325 0.156904 12 O s
391 -0.141375 14 N s 68 0.132562 3 O s
35 -0.128656 2 N s 10 0.121215 1 O s
358 0.121082 13 O s 296 -0.119031 11 N s
Vector 35 Occ=2.000000D+00 E=-5.962256D-01
MO Center= -1.3D-01, 8.3D-01, 7.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.179668 7 C s 68 -0.170300 3 O s
64 -0.158922 3 O s 101 0.155063 4 N s
130 -0.141178 5 C s 304 0.141675 11 N s
43 -0.134490 2 N s 37 0.128308 2 N py
297 -0.125869 11 N px 217 -0.115161 8 N s
Vector 36 Occ=2.000000D+00 E=-5.921761D-01
MO Center= 7.5D-02, -6.9D-01, 2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.161593 6 N s 385 -0.147421 14 N py
386 0.136361 14 N pz 154 0.121284 6 N pz
10 0.120550 1 O s 6 0.114883 1 O s
442 -0.113065 16 O px 298 0.107570 11 N py
391 -0.103694 14 N s 329 -0.102206 12 O s
Vector 37 Occ=2.000000D+00 E=-5.880227D-01
MO Center= 4.4D-01, 6.3D-02, 7.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.139494 2 N px 37 -0.139513 2 N py
384 0.140152 14 N px 43 0.138015 2 N s
10 0.135007 1 O s 6 0.126089 1 O s
9 0.114650 1 O pz 65 0.104082 3 O px
68 0.101782 3 O s 33 -0.092134 2 N py
Vector 38 Occ=2.000000D+00 E=-5.854404D-01
MO Center= -6.5D-01, 6.4D-01, -1.1D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.173046 11 N pz 297 0.147574 11 N px
130 0.146193 5 C s 269 -0.139680 10 O py
43 0.133548 2 N s 304 -0.129238 11 N s
212 0.123028 8 N pz 239 0.115282 9 C px
295 0.113812 11 N pz 355 0.106586 13 O px
Vector 39 Occ=2.000000D+00 E=-5.818447D-01
MO Center= 8.0D-01, 1.0D+00, 1.4D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.232229 2 N px 304 -0.204819 11 N s
38 0.178170 2 N pz 7 0.152513 1 O px
32 0.153117 2 N px 40 0.142821 2 N px
130 0.127660 5 C s 34 0.117581 2 N pz
11 0.113867 1 O px 42 0.104521 2 N pz
Vector 40 Occ=2.000000D+00 E=-5.610688D-01
MO Center= -2.8D-01, -9.6D-01, -5.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 -0.181752 16 O s 416 0.176229 15 O s
358 -0.154952 13 O s 441 -0.153304 16 O s
415 -0.143668 15 O pz 412 0.142280 15 O s
384 0.139470 14 N px 354 -0.134263 13 O s
297 0.128072 11 N px 386 0.122393 14 N pz
Vector 41 Occ=2.000000D+00 E=-5.570104D-01
MO Center= 4.3D-01, 6.5D-01, 1.1D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.194267 3 O s 10 -0.166574 1 O s
64 0.167264 3 O s 66 0.145033 3 O py
38 0.142547 2 N pz 6 -0.136442 1 O s
9 -0.129605 1 O pz 62 0.102177 3 O py
386 0.099675 14 N pz 70 0.099127 3 O py
Vector 42 Occ=2.000000D+00 E=-5.501439D-01
MO Center= -5.1D-01, 8.6D-01, -1.4D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.190017 10 O py 299 0.174437 11 N pz
329 -0.172848 12 O s 326 0.145517 12 O px
325 -0.137848 12 O s 273 0.134573 10 O py
265 0.131973 10 O py 241 -0.115694 9 C pz
295 0.114656 11 N pz 536 0.107605 24 H s
Vector 43 Occ=2.000000D+00 E=-5.272498D-01
MO Center= 1.4D-01, -2.7D-01, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.128643 6 N pz 68 0.121838 3 O s
181 -0.113363 7 C px 386 -0.109501 14 N pz
416 -0.109271 15 O s 445 0.108272 16 O s
124 -0.105750 5 C py 442 0.098606 16 O px
66 0.095396 3 O py 304 -0.095243 11 N s
Vector 44 Occ=2.000000D+00 E=-5.073867D-01
MO Center= 6.9D-03, -8.1D-02, 5.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.121768 7 C py 241 -0.117671 9 C pz
125 -0.109260 5 C pz 466 -0.098265 17 H s
96 0.094424 4 N pz 212 0.091242 8 N pz
130 -0.090683 5 C s 270 -0.091094 10 O pz
94 -0.088617 4 N px 9 0.084615 1 O pz
Vector 45 Occ=2.000000D+00 E=-4.864088D-01
MO Center= 4.9D-02, -1.8D-01, -7.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.176646 9 C py 268 -0.173792 10 O px
272 -0.149571 10 O px 526 -0.140762 23 H s
236 0.126005 9 C py 264 -0.119246 10 O px
242 -0.111748 9 C s 476 -0.111901 18 H s
391 0.109818 14 N s 123 0.108829 5 C px
Vector 46 Occ=2.000000D+00 E=-4.745934D-01
MO Center= -2.1D-01, -5.0D-01, 4.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.149213 5 C px 476 -0.149245 18 H s
124 -0.135977 5 C py 159 0.118453 6 N s
475 -0.111020 18 H s 127 0.107483 5 C px
182 -0.107899 7 C py 119 0.106452 5 C px
240 -0.103965 9 C py 246 0.102979 9 C s
Vector 47 Occ=2.000000D+00 E=-4.678274D-01
MO Center= -1.2D-01, -5.6D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.159521 5 C pz 486 0.140425 19 H s
181 0.134996 7 C px 130 0.125007 5 C s
188 -0.112733 7 C s 485 0.112214 19 H s
212 0.111251 8 N pz 121 0.110688 5 C pz
94 0.108519 4 N px 124 -0.108793 5 C py
Vector 48 Occ=2.000000D+00 E=-4.567745D-01
MO Center= -8.0D-01, -5.6D-01, -5.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.206809 7 C pz 496 0.156268 20 H s
179 0.145435 7 C pz 187 0.145755 7 C pz
506 -0.125041 21 H s 495 0.122247 20 H s
240 -0.117785 9 C py 182 0.108276 7 C py
186 0.097482 7 C py 505 -0.097183 21 H s
Vector 49 Occ=2.000000D+00 E=-4.037793D-01
MO Center= 1.8D-02, 3.4D-01, -1.5D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.188745 8 N s 304 -0.187533 11 N s
271 0.176226 10 O s 268 0.173764 10 O px
269 -0.168965 10 O py 272 0.160197 10 O px
273 -0.137117 10 O py 209 0.132245 8 N s
267 0.131898 10 O s 327 0.132488 12 O py
Vector 50 Occ=2.000000D+00 E=-3.839131D-01
MO Center= 3.8D-01, 8.3D-02, -1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 0.200361 14 N s 159 -0.175211 6 N s
217 -0.152793 8 N s 304 0.142432 11 N s
8 -0.131617 1 O py 93 -0.130435 4 N s
153 0.130201 6 N py 270 0.125505 10 O pz
271 0.122847 10 O s 12 -0.120607 1 O py
Vector 51 Occ=2.000000D+00 E=-3.748075D-01
MO Center= 2.4D-01, -1.7D+00, -2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -0.387896 14 N s 159 0.382598 6 N s
443 -0.191773 16 O py 414 -0.188704 15 O py
447 -0.176020 16 O py 418 -0.172299 15 O py
413 0.153374 15 O px 417 0.147001 15 O px
217 -0.136354 8 N s 439 -0.135751 16 O py
Vector 52 Occ=2.000000D+00 E=-3.649052D-01
MO Center= -4.7D-02, 1.5D+00, 5.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.194510 1 O py 12 0.181176 1 O py
356 -0.161685 13 O py 66 0.156261 3 O py
217 -0.155559 8 N s 101 0.146633 4 N s
360 -0.146206 13 O py 327 -0.143085 12 O py
4 0.136516 1 O py 70 0.135707 3 O py
Vector 53 Occ=2.000000D+00 E=-3.587946D-01
MO Center= 6.9D-01, -2.7D+00, -2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
443 -0.199253 16 O py 447 -0.185796 16 O py
413 0.183716 15 O px 414 0.184142 15 O py
442 -0.179084 16 O px 418 0.171375 15 O py
417 0.166006 15 O px 446 -0.161283 16 O px
444 0.157308 16 O pz 415 -0.155632 15 O pz
Vector 54 Occ=2.000000D+00 E=-3.532077D-01
MO Center= -1.2D+00, 1.7D+00, -6.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 0.249218 11 N s 355 0.223106 13 O px
130 -0.214770 5 C s 359 0.205925 13 O px
328 -0.194214 12 O pz 326 -0.192820 12 O px
357 0.186709 13 O pz 330 -0.180421 12 O px
332 -0.177353 12 O pz 361 0.170944 13 O pz
Vector 55 Occ=2.000000D+00 E=-3.502458D-01
MO Center= 7.9D-01, 1.7D+00, 1.8D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.261905 1 O px 11 0.240363 1 O px
65 -0.229177 3 O px 69 -0.210172 3 O px
3 0.180235 1 O px 61 -0.157940 3 O px
9 0.147224 1 O pz 13 0.137541 1 O pz
130 -0.136763 5 C s 304 0.130978 11 N s
Vector 56 Occ=2.000000D+00 E=-3.431071D-01
MO Center= 1.2D-01, 6.7D-01, -3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.248596 8 N s 270 0.231456 10 O pz
274 0.226264 10 O pz 304 -0.199030 11 N s
101 0.189681 4 N s 266 0.160531 10 O pz
327 0.159744 12 O py 331 0.152992 12 O py
8 0.143090 1 O py 12 0.133768 1 O py
Vector 57 Occ=2.000000D+00 E=-3.388470D-01
MO Center= 3.1D-01, -1.9D+00, -2.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
413 0.232615 15 O px 417 0.213446 15 O px
444 0.196044 16 O pz 443 0.191502 16 O py
447 0.190137 16 O py 188 -0.172958 7 C s
418 -0.172627 15 O py 448 0.169809 16 O pz
414 -0.168138 15 O py 409 0.162148 15 O px
Vector 58 Occ=2.000000D+00 E=-3.338395D-01
MO Center= 2.4D-01, 9.5D-01, 9.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.225226 1 O py 12 0.213195 1 O py
4 0.156401 1 O py 67 -0.153426 3 O pz
327 -0.144407 12 O py 331 -0.139749 12 O py
71 -0.135762 3 O pz 130 -0.132667 5 C s
7 0.114684 1 O px 63 -0.107575 3 O pz
Vector 59 Occ=2.000000D+00 E=-3.325889D-01
MO Center= -4.5D-01, 1.3D+00, -2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.199228 12 O py 331 0.191196 12 O py
355 0.155812 13 O px 67 -0.152114 3 O pz
357 -0.147606 13 O pz 359 0.141538 13 O px
71 -0.137486 3 O pz 323 0.137732 12 O py
8 0.136662 1 O py 360 -0.132533 13 O py
Vector 60 Occ=2.000000D+00 E=-3.254043D-01
MO Center= 3.6D-01, 2.2D-01, -1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.196661 10 O pz 274 0.195317 10 O pz
210 -0.157552 8 N px 67 -0.149088 3 O pz
152 -0.147285 6 N px 71 -0.138785 3 O pz
266 0.136383 10 O pz 272 -0.134708 10 O px
268 -0.131727 10 O px 214 -0.121218 8 N px
Vector 61 Occ=2.000000D+00 E=-3.162938D-01
MO Center= 4.6D-01, -1.6D-01, 7.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.245259 4 N px 98 0.229507 4 N px
90 0.163387 4 N px 153 0.144662 6 N py
156 0.140608 6 N px 159 0.140410 6 N s
157 0.130807 6 N py 152 0.127674 6 N px
154 -0.114448 6 N pz 158 -0.111868 6 N pz
Vector 62 Occ=2.000000D+00 E=-3.101383D-01
MO Center= -3.7D-01, 1.4D-01, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.193067 8 N pz 210 0.186124 8 N px
216 0.186058 8 N pz 214 0.181649 8 N px
188 -0.169601 7 C s 130 0.128921 5 C s
208 0.128650 8 N pz 98 0.127329 4 N px
206 0.124303 8 N px 94 0.121063 4 N px
Vector 63 Occ=0.000000D+00 E=-9.883497D-02
MO Center= 1.9D-02, -1.3D+00, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.289524 8 N s 389 -0.235204 14 N py
304 -0.222229 11 N s 388 -0.218177 14 N px
528 0.203910 23 H s 385 -0.197038 14 N py
390 0.190592 14 N pz 384 -0.188164 14 N px
130 0.168049 5 C s 386 0.164026 14 N pz
Vector 64 Occ=0.000000D+00 E=-8.896398D-02
MO Center= -1.1D+00, 4.3D-01, -7.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.324684 7 C s 301 -0.273091 11 N px
303 -0.266946 11 N pz 217 -0.240358 8 N s
297 -0.234466 11 N px 130 -0.226249 5 C s
299 -0.223729 11 N pz 159 0.207919 6 N s
242 0.186595 9 C s 330 0.166961 12 O px
Vector 65 Occ=0.000000D+00 E=-8.429443D-02
MO Center= 1.1D+00, 1.2D+00, 1.8D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.379179 2 N px 43 -0.346989 2 N s
36 0.313936 2 N px 188 -0.283354 7 C s
246 0.242017 9 C s 103 0.238407 4 N py
11 -0.222107 1 O px 69 -0.218444 3 O px
468 -0.212682 17 H s 32 0.210425 2 N px
Vector 66 Occ=0.000000D+00 E=-8.213451D-03
MO Center= -2.7D-01, -1.9D-01, -4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.632423 7 C s 246 2.996192 9 C s
130 2.897602 5 C s 217 -2.116942 8 N s
159 -2.001787 6 N s 488 -1.424911 19 H s
518 -1.424734 22 H s 101 -1.205082 4 N s
242 0.991095 9 C s 304 -0.953442 11 N s
Vector 67 Occ=0.000000D+00 E= 5.578394D-03
MO Center= 1.9D-01, -1.1D-01, -6.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.278268 7 C s 246 -4.409717 9 C s
130 2.514641 5 C s 488 -1.915155 19 H s
159 -1.873350 6 N s 518 1.756041 22 H s
508 -1.705107 21 H s 538 1.186827 24 H s
248 -1.060035 9 C py 219 1.036165 8 N py
Vector 68 Occ=0.000000D+00 E= 8.597271D-03
MO Center= -8.8D-01, -7.6D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.164830 5 C s 246 -3.109592 9 C s
508 2.611557 21 H s 478 -2.503774 18 H s
498 -2.483360 20 H s 528 2.188938 23 H s
190 1.855531 7 C py 191 1.694065 7 C pz
43 -1.568463 2 N s 161 -1.262064 6 N py
Vector 69 Occ=0.000000D+00 E= 1.067692D-02
MO Center= -3.6D-02, -3.7D-01, -1.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.955502 7 C s 130 -4.496580 5 C s
488 2.887669 19 H s 518 -2.427701 22 H s
468 1.969242 17 H s 508 -1.617457 21 H s
249 -1.359692 9 C pz 132 1.278016 5 C py
162 1.270978 6 N pz 498 -1.206805 20 H s
Vector 70 Occ=0.000000D+00 E= 3.173036D-02
MO Center= -6.1D-01, -6.4D-01, -8.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.191763 7 C s 508 -3.441138 21 H s
518 3.159374 22 H s 246 -3.037522 9 C s
488 3.019314 19 H s 130 -2.473138 5 C s
468 -1.392907 17 H s 190 -1.286954 7 C py
217 -1.253724 8 N s 132 1.178010 5 C py
Vector 71 Occ=0.000000D+00 E= 3.254594D-02
MO Center= -3.9D-01, -3.5D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
528 2.041360 23 H s 488 -1.836404 19 H s
246 -1.777818 9 C s 498 1.714543 20 H s
132 -1.573031 5 C py 190 -1.399700 7 C py
508 -1.364732 21 H s 518 -1.363469 22 H s
159 1.298494 6 N s 248 1.283524 9 C py
Vector 72 Occ=0.000000D+00 E= 3.582856D-02
MO Center= -1.9D-01, -6.8D-01, 7.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.213053 7 C s 246 -5.397764 9 C s
478 4.715016 18 H s 130 -4.588007 5 C s
528 3.889188 23 H s 488 -3.822662 19 H s
131 2.809725 5 C px 132 -2.454409 5 C py
101 2.441705 4 N s 498 -2.420620 20 H s
Vector 73 Occ=0.000000D+00 E= 4.145526D-02
MO Center= -2.6D-01, -5.9D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.779612 5 C s 478 -2.892184 18 H s
188 -2.709872 7 C s 133 -2.342448 5 C pz
498 2.128518 20 H s 101 -2.096606 4 N s
43 -1.969913 2 N s 217 1.653776 8 N s
246 1.652024 9 C s 391 -1.628458 14 N s
Vector 74 Occ=0.000000D+00 E= 4.933566D-02
MO Center= -5.7D-01, -3.3D-01, -2.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
498 6.431583 20 H s 130 5.888941 5 C s
188 -5.733283 7 C s 508 -5.540321 21 H s
191 -4.761815 7 C pz 101 -3.931877 4 N s
190 -3.618618 7 C py 478 -3.331484 18 H s
217 2.523623 8 N s 132 2.450670 5 C py
Vector 75 Occ=0.000000D+00 E= 6.020010D-02
MO Center= 2.6D-01, 2.9D-01, -3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.853799 5 C s 391 -3.575528 14 N s
518 3.287069 22 H s 528 -3.125136 23 H s
468 2.439905 17 H s 101 -2.296804 4 N s
188 -2.294964 7 C s 217 -2.283676 8 N s
478 -2.223785 18 H s 72 -1.813788 3 O s
Vector 76 Occ=0.000000D+00 E= 7.081569D-02
MO Center= 3.8D-01, 3.1D-01, -6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.536857 9 C s 498 -4.495075 20 H s
249 4.165122 9 C pz 159 3.743152 6 N s
478 3.533601 18 H s 217 -3.127371 8 N s
488 -2.980660 19 H s 528 -2.703629 23 H s
275 -2.673132 10 O s 130 -2.579674 5 C s
Vector 77 Occ=0.000000D+00 E= 7.527755D-02
MO Center= 4.8D-01, 1.7D-01, 5.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.986109 5 C s 188 -6.523426 7 C s
468 -5.070481 17 H s 498 4.385559 20 H s
217 4.147919 8 N s 478 -4.121839 18 H s
190 -3.756742 7 C py 133 -3.493379 5 C pz
508 -3.331834 21 H s 132 3.089716 5 C py
Vector 78 Occ=0.000000D+00 E= 7.988958D-02
MO Center= 2.3D-02, -2.0D-01, 4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.214254 4 N s 188 -5.888255 7 C s
159 5.593253 6 N s 478 -4.087799 18 H s
131 -3.767280 5 C px 488 3.666950 19 H s
391 -3.379975 14 N s 217 3.118130 8 N s
528 2.714845 23 H s 45 2.598442 2 N py
Vector 79 Occ=0.000000D+00 E= 8.271947D-02
MO Center= -7.3D-01, -6.7D-01, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.607687 5 C s 159 -9.412750 6 N s
188 7.423838 7 C s 101 -5.543327 4 N s
246 5.387644 9 C s 508 -3.073536 21 H s
478 -2.686079 18 H s 43 2.503905 2 N s
304 -2.386938 11 N s 518 -2.282303 22 H s
Vector 80 Occ=0.000000D+00 E= 8.572078D-02
MO Center= -6.0D-01, -4.8D-01, 4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.478039 4 N s 391 7.124108 14 N s
508 -5.969404 21 H s 304 -5.433888 11 N s
130 -4.949519 5 C s 217 4.891516 8 N s
498 4.704089 20 H s 191 -4.435357 7 C pz
190 -4.351814 7 C py 161 3.669186 6 N py
Vector 81 Occ=0.000000D+00 E= 8.957968D-02
MO Center= -4.9D-01, -1.3D-01, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.217466 7 C s 159 -4.526516 6 N s
217 4.421035 8 N s 246 -4.272760 9 C s
488 -3.823430 19 H s 189 3.202297 7 C px
132 -2.567651 5 C py 43 -2.539005 2 N s
130 -2.425444 5 C s 478 2.368620 18 H s
Vector 82 Occ=0.000000D+00 E= 9.445906D-02
MO Center= 1.2D-01, -4.4D-01, 3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.026355 8 N s 188 -6.743624 7 C s
159 6.547986 6 N s 391 -4.969529 14 N s
43 -4.915528 2 N s 246 -4.556665 9 C s
488 3.418996 19 H s 518 3.324271 22 H s
133 -3.023985 5 C pz 248 -2.977815 9 C py
Vector 83 Occ=0.000000D+00 E= 9.838072D-02
MO Center= -1.9D-01, -5.1D-01, -4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.210735 8 N s 43 6.186062 2 N s
159 -5.673176 6 N s 101 -4.713136 4 N s
304 -3.992321 11 N s 508 3.627267 21 H s
306 3.471503 11 N py 518 3.198520 22 H s
449 3.155763 16 O s 188 -2.940724 7 C s
Vector 84 Occ=0.000000D+00 E= 1.031051D-01
MO Center= -3.4D-01, 3.5D-01, -7.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.874980 4 N s 188 7.700059 7 C s
304 6.538349 11 N s 217 -6.411004 8 N s
498 -4.117292 20 H s 130 -3.907787 5 C s
190 3.808164 7 C py 43 -3.730734 2 N s
220 -3.709088 8 N pz 46 3.493799 2 N pz
Vector 85 Occ=0.000000D+00 E= 1.092843D-01
MO Center= -1.4D-01, -5.6D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.796972 7 C s 130 11.666368 5 C s
246 -11.100948 9 C s 488 -6.089473 19 H s
304 -5.207879 11 N s 159 -5.160110 6 N s
189 4.172304 7 C px 131 3.865210 5 C px
219 3.848964 8 N py 101 -3.764086 4 N s
Vector 86 Occ=0.000000D+00 E= 1.105784D-01
MO Center= -7.9D-02, -4.8D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.413622 7 C s 130 -8.370842 5 C s
43 7.315359 2 N s 217 -4.834129 8 N s
190 4.624590 7 C py 420 -4.081193 15 O s
133 3.780193 5 C pz 103 -3.306212 4 N py
333 -3.140761 12 O s 394 -3.095065 14 N pz
Vector 87 Occ=0.000000D+00 E= 1.146400D-01
MO Center= -5.0D-01, -9.3D-01, -4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 8.252225 9 C s 130 -7.058087 5 C s
159 -6.960691 6 N s 498 5.004617 20 H s
189 4.606670 7 C px 304 -4.331677 11 N s
391 4.055178 14 N s 488 3.849428 19 H s
43 -3.410855 2 N s 101 3.311588 4 N s
Vector 88 Occ=0.000000D+00 E= 1.163117D-01
MO Center= -9.4D-01, -1.1D-01, -7.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.386457 7 C s 130 11.601183 5 C s
518 5.582318 22 H s 391 -4.472881 14 N s
508 4.478607 21 H s 249 4.135637 9 C pz
217 -3.325720 8 N s 162 -3.247933 6 N pz
333 3.046404 12 O s 468 -2.825139 17 H s
Vector 89 Occ=0.000000D+00 E= 1.203216D-01
MO Center= 1.5D-02, -8.0D-01, -3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.546911 7 C s 478 -6.585005 18 H s
528 -6.521288 23 H s 391 -5.549330 14 N s
132 5.016565 5 C py 488 4.519984 19 H s
248 -4.397035 9 C py 518 4.046976 22 H s
498 3.740642 20 H s 304 -3.423852 11 N s
Vector 90 Occ=0.000000D+00 E= 1.263701D-01
MO Center= 1.5D-02, 3.1D-01, -4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.726091 7 C s 478 5.282998 18 H s
43 -4.883518 2 N s 130 -4.405043 5 C s
498 -4.150294 20 H s 362 -3.573259 13 O s
518 -3.048879 22 H s 14 2.944459 1 O s
249 -2.712283 9 C pz 391 -2.524347 14 N s
Vector 91 Occ=0.000000D+00 E= 1.301354D-01
MO Center= -2.1D-01, -9.1D-01, -4.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
508 6.633667 21 H s 130 6.550079 5 C s
246 6.067178 9 C s 528 -5.788329 23 H s
488 -5.744601 19 H s 304 -5.517710 11 N s
43 4.937219 2 N s 190 4.580900 7 C py
449 -4.139227 16 O s 189 3.816519 7 C px
Vector 92 Occ=0.000000D+00 E= 1.347243D-01
MO Center= 2.0D-01, 1.7D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.197936 7 C s 14 5.134129 1 O s
246 -4.827538 9 C s 46 -4.528121 2 N pz
72 -4.522636 3 O s 132 4.206337 5 C py
508 -3.927934 21 H s 159 -3.772937 6 N s
478 -3.734407 18 H s 391 3.440327 14 N s
Vector 93 Occ=0.000000D+00 E= 1.373892D-01
MO Center= -3.1D-01, 1.6D-01, -1.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.911857 2 N s 130 -11.723325 5 C s
101 -10.356901 4 N s 528 -5.930892 23 H s
391 5.487097 14 N s 159 4.801124 6 N s
45 -4.078847 2 N py 103 -3.965154 4 N py
248 -3.602046 9 C py 217 3.352315 8 N s
Vector 94 Occ=0.000000D+00 E= 1.430839D-01
MO Center= -5.9D-01, -2.0D-01, 4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.761161 7 C s 130 -13.667231 5 C s
101 10.451075 4 N s 43 -9.261129 2 N s
498 -8.145185 20 H s 217 -7.529877 8 N s
190 7.446254 7 C py 159 -5.775985 6 N s
478 5.022853 18 H s 191 4.663025 7 C pz
Vector 95 Occ=0.000000D+00 E= 1.466134D-01
MO Center= -2.4D-01, 3.1D-02, 4.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 10.740886 11 N s 159 -7.774435 6 N s
217 -7.693376 8 N s 130 6.836110 5 C s
391 6.807589 14 N s 478 5.252384 18 H s
246 -5.045194 9 C s 133 -3.825882 5 C pz
508 -3.833320 21 H s 191 -3.726219 7 C pz
Vector 96 Occ=0.000000D+00 E= 1.503907D-01
MO Center= 2.9D-01, -1.6D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 13.820995 9 C s 188 -11.253686 7 C s
101 5.719828 4 N s 217 -4.748946 8 N s
159 4.697140 6 N s 43 -3.973167 2 N s
249 3.588435 9 C pz 488 -2.936467 19 H s
132 -2.812620 5 C py 103 2.575736 4 N py
Vector 97 Occ=0.000000D+00 E= 1.540260D-01
MO Center= -3.1D-01, -1.0D-01, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.492551 7 C s 498 7.101065 20 H s
101 6.586164 4 N s 189 6.047333 7 C px
478 -6.049271 18 H s 246 -4.920511 9 C s
391 -4.800601 14 N s 159 4.514623 6 N s
191 -4.432808 7 C pz 130 -4.407989 5 C s
Vector 98 Occ=0.000000D+00 E= 1.635756D-01
MO Center= 3.0D-01, -7.8D-03, 4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.724496 7 C s 478 -4.650878 18 H s
133 4.443292 5 C pz 101 3.902323 4 N s
391 3.572029 14 N s 43 -3.540834 2 N s
449 -3.522184 16 O s 528 3.496545 23 H s
394 3.428169 14 N pz 248 3.273871 9 C py
Vector 99 Occ=0.000000D+00 E= 1.703912D-01
MO Center= -2.9D-02, -6.2D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.293112 7 C s 130 -16.476647 5 C s
391 -10.829775 14 N s 304 -10.638544 11 N s
159 5.722869 6 N s 133 5.584374 5 C pz
420 5.553094 15 O s 392 5.364895 14 N px
101 4.951368 4 N s 189 4.787883 7 C px
Vector 100 Occ=0.000000D+00 E= 1.728487D-01
MO Center= -4.6D-01, 4.2D-02, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.929851 7 C s 130 20.442036 5 C s
189 -9.806010 7 C px 246 9.021586 9 C s
133 -6.245086 5 C pz 217 6.169026 8 N s
101 -5.863405 4 N s 131 -4.447600 5 C px
498 -4.350563 20 H s 478 -3.720419 18 H s
Vector 101 Occ=0.000000D+00 E= 1.737658D-01
MO Center= -3.0D-01, 4.2D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.604120 5 C s 391 -10.807674 14 N s
304 -8.442449 11 N s 159 6.903386 6 N s
43 -5.928863 2 N s 217 5.956697 8 N s
246 4.146340 9 C s 306 3.869768 11 N py
468 -3.457117 17 H s 133 -2.944825 5 C pz
Vector 102 Occ=0.000000D+00 E= 1.780072D-01
MO Center= -4.8D-01, -3.0D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 9.852139 14 N s 130 7.377076 5 C s
246 -6.128029 9 C s 191 -5.728690 7 C pz
508 -5.507019 21 H s 188 -4.026786 7 C s
189 -3.928348 7 C px 218 3.851011 8 N px
217 3.694359 8 N s 420 -3.694173 15 O s
Vector 103 Occ=0.000000D+00 E= 1.841017D-01
MO Center= 1.3D-01, 1.9D-01, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -10.839847 5 C s 43 10.334322 2 N s
217 7.916891 8 N s 246 -5.953047 9 C s
391 5.238277 14 N s 478 4.662578 18 H s
528 4.327784 23 H s 242 -3.516279 9 C s
248 3.412924 9 C py 305 -3.158451 11 N px
Vector 104 Occ=0.000000D+00 E= 1.893814D-01
MO Center= -1.3D-01, -1.4D-01, -8.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 19.579072 9 C s 391 -13.831584 14 N s
101 -9.003188 4 N s 159 8.439423 6 N s
188 -8.386525 7 C s 249 8.421788 9 C pz
217 -7.723524 8 N s 130 6.867359 5 C s
43 5.691204 2 N s 190 -4.954669 7 C py
Vector 105 Occ=0.000000D+00 E= 1.898780D-01
MO Center= 6.2D-03, -4.1D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.513174 7 C s 130 -20.401062 5 C s
217 -13.925784 8 N s 133 9.704839 5 C pz
189 7.185933 7 C px 304 7.197061 11 N s
190 5.996642 7 C py 246 -5.937090 9 C s
394 5.670651 14 N pz 488 -4.879143 19 H s
Vector 106 Occ=0.000000D+00 E= 1.929300D-01
MO Center= -5.0D-01, -6.3D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.603842 7 C s 304 -13.925770 11 N s
43 12.193128 2 N s 101 -10.488923 4 N s
130 -6.890483 5 C s 219 6.199698 8 N py
189 5.894421 7 C px 498 5.466410 20 H s
333 5.127251 12 O s 191 -4.735869 7 C pz
Vector 107 Occ=0.000000D+00 E= 2.001188D-01
MO Center= 2.7D-01, -4.8D-01, -6.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 10.187401 14 N s 188 -7.379387 7 C s
159 -6.815335 6 N s 101 5.402065 4 N s
528 -5.154063 23 H s 246 -4.394953 9 C s
217 4.122499 8 N s 160 -3.937661 6 N px
248 -3.332057 9 C py 304 3.310268 11 N s
Vector 108 Occ=0.000000D+00 E= 2.106972D-01
MO Center= -2.8D-01, 1.8D-02, -4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.434560 7 C s 304 8.125308 11 N s
217 -7.441488 8 N s 159 5.340495 6 N s
246 -5.023223 9 C s 498 3.744207 20 H s
133 3.456369 5 C pz 249 -3.441301 9 C pz
189 3.405758 7 C px 508 -3.070242 21 H s
Vector 109 Occ=0.000000D+00 E= 2.134024D-01
MO Center= 6.4D-01, 2.4D-02, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.652166 5 C s 246 7.261689 9 C s
188 -6.653008 7 C s 468 -6.401151 17 H s
132 4.317255 5 C py 304 3.266088 11 N s
189 -2.837022 7 C px 478 -2.799587 18 H s
102 2.776515 4 N px 159 2.514667 6 N s
Vector 110 Occ=0.000000D+00 E= 2.157707D-01
MO Center= 7.5D-01, -2.3D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.686450 5 C s 159 -9.351357 6 N s
188 5.847469 7 C s 189 5.417843 7 C px
478 -4.844004 18 H s 126 4.629518 5 C s
498 4.384807 20 H s 161 -3.900834 6 N py
468 -3.641598 17 H s 133 -3.486391 5 C pz
Vector 111 Occ=0.000000D+00 E= 2.196611D-01
MO Center= -4.6D-01, -2.3D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.921330 5 C s 394 -6.192225 14 N pz
498 -5.972380 20 H s 132 -5.512063 5 C py
391 -5.454730 14 N s 449 4.928042 16 O s
478 4.584970 18 H s 420 -4.272115 15 O s
43 -4.037867 2 N s 220 -4.013483 8 N pz
Vector 112 Occ=0.000000D+00 E= 2.224692D-01
MO Center= 2.6D-02, -4.8D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 13.966031 9 C s 391 11.886859 14 N s
159 -8.230855 6 N s 130 -7.584030 5 C s
304 -7.457780 11 N s 43 5.626075 2 N s
162 4.632183 6 N pz 217 4.521920 8 N s
249 4.099073 9 C pz 190 -3.930955 7 C py
Vector 113 Occ=0.000000D+00 E= 2.292329D-01
MO Center= -4.5D-01, 3.7D-01, -3.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.433095 7 C s 130 -12.003928 5 C s
43 8.743398 2 N s 190 8.401803 7 C py
246 -6.351501 9 C s 304 5.714060 11 N s
249 -5.145735 9 C pz 218 5.094028 8 N px
307 -4.768241 11 N pz 362 -4.733755 13 O s
Vector 114 Occ=0.000000D+00 E= 2.380012D-01
MO Center= -5.3D-02, -7.2D-01, 6.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.852845 7 C s 391 -8.781594 14 N s
189 7.970490 7 C px 101 -7.112143 4 N s
304 -7.061196 11 N s 190 5.994311 7 C py
161 -5.958223 6 N py 246 -4.752588 9 C s
249 -4.151307 9 C pz 130 -3.158646 5 C s
Vector 115 Occ=0.000000D+00 E= 2.426095D-01
MO Center= -2.9D-01, 3.2D-01, -6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -12.896760 9 C s 188 12.244580 7 C s
189 9.171875 7 C px 304 -9.083155 11 N s
130 7.763097 5 C s 498 7.618253 20 H s
478 -7.187638 18 H s 391 -6.154112 14 N s
43 -5.238863 2 N s 218 -5.254285 8 N px
Vector 116 Occ=0.000000D+00 E= 2.456920D-01
MO Center= 1.5D-01, 3.2D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 16.084695 11 N s 217 -6.917666 8 N s
219 -6.853299 8 N py 246 -6.536594 9 C s
130 5.898566 5 C s 101 -5.783755 4 N s
46 3.224369 2 N pz 307 -2.914680 11 N pz
249 -2.840492 9 C pz 131 2.625553 5 C px
Vector 117 Occ=0.000000D+00 E= 2.508476D-01
MO Center= 7.4D-02, -1.2D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.613608 2 N s 188 19.851862 7 C s
130 -19.023365 5 C s 101 -6.627302 4 N s
190 6.084814 7 C py 104 -5.909873 4 N pz
45 -4.881509 2 N py 133 4.888252 5 C pz
132 -4.753814 5 C py 14 -4.600752 1 O s
Vector 118 Occ=0.000000D+00 E= 2.567502D-01
MO Center= 4.6D-01, 4.5D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.799112 5 C s 101 -13.542671 4 N s
304 -9.751720 11 N s 188 -8.778939 7 C s
133 -5.747988 5 C pz 217 5.689937 8 N s
43 4.502009 2 N s 46 -4.439053 2 N pz
132 4.350440 5 C py 161 -4.109849 6 N py
Vector 119 Occ=0.000000D+00 E= 2.591924D-01
MO Center= -1.0D+00, 1.5D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.082504 5 C s 188 -20.267117 7 C s
217 12.710419 8 N s 304 -8.787712 11 N s
189 -6.651548 7 C px 333 5.750125 12 O s
391 4.452164 14 N s 307 -4.349391 11 N pz
306 3.842213 11 N py 162 -3.731438 6 N pz
Vector 120 Occ=0.000000D+00 E= 2.645532D-01
MO Center= 1.5D-01, -7.1D-01, 9.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.050575 5 C s 188 -15.800037 7 C s
159 -12.147229 6 N s 133 -9.217945 5 C pz
101 -6.953104 4 N s 304 6.952745 11 N s
190 -6.278038 7 C py 162 -6.095145 6 N pz
508 -5.328595 21 H s 191 -5.220341 7 C pz
Vector 121 Occ=0.000000D+00 E= 2.687878D-01
MO Center= -5.3D-01, -5.5D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 32.468391 7 C s 246 -12.334306 9 C s
43 -11.250390 2 N s 391 -11.106134 14 N s
189 8.144039 7 C px 101 6.432032 4 N s
130 -6.294742 5 C s 160 5.581635 6 N px
103 4.712438 4 N py 392 4.465009 14 N px
Vector 122 Occ=0.000000D+00 E= 2.716084D-01
MO Center= 4.4D-01, -9.3D-02, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.686853 2 N s 101 -14.050203 4 N s
246 13.507649 9 C s 188 -12.805701 7 C s
159 9.530277 6 N s 103 -5.593574 4 N py
130 -5.452112 5 C s 467 4.879344 17 H s
46 -4.355642 2 N pz 72 -3.578558 3 O s
Vector 123 Occ=0.000000D+00 E= 2.727919D-01
MO Center= 2.0D-01, 1.5D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.232699 8 N s 159 7.476112 6 N s
188 -7.245151 7 C s 246 -6.548781 9 C s
304 -5.533486 11 N s 305 -4.426490 11 N px
219 3.799157 8 N py 518 3.379334 22 H s
46 3.094598 2 N pz 103 3.066940 4 N py
Vector 124 Occ=0.000000D+00 E= 2.779429D-01
MO Center= -3.9D-01, -6.1D-01, -6.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 42.935322 7 C s 130 -16.297301 5 C s
159 -15.420332 6 N s 304 -14.263933 11 N s
189 10.918701 7 C px 217 -10.573385 8 N s
219 8.524967 8 N py 133 6.536145 5 C pz
391 6.397094 14 N s 184 5.417895 7 C s
Vector 125 Occ=0.000000D+00 E= 2.811405D-01
MO Center= -2.6D-01, -8.9D-01, 3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.044581 4 N s 188 12.100724 7 C s
130 -10.642903 5 C s 217 -9.363126 8 N s
246 -9.361814 9 C s 43 -7.895717 2 N s
304 7.077606 11 N s 131 -6.978590 5 C px
159 6.782806 6 N s 162 -6.365184 6 N pz
Vector 126 Occ=0.000000D+00 E= 2.879105D-01
MO Center= -9.2D-02, 4.7D-02, 5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 29.664896 11 N s 391 -21.567653 14 N s
159 19.345196 6 N s 217 -16.489629 8 N s
188 -15.459766 7 C s 101 -12.609810 4 N s
43 11.536309 2 N s 130 10.920535 5 C s
219 -9.796228 8 N py 306 -7.035607 11 N py
Vector 127 Occ=0.000000D+00 E= 2.892364D-01
MO Center= 3.7D-02, 4.3D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.471784 2 N s 101 -16.011355 4 N s
130 9.888937 5 C s 159 -9.834536 6 N s
246 -5.758710 9 C s 160 -5.705817 6 N px
103 -5.572293 4 N py 391 5.055789 14 N s
188 4.229561 7 C s 45 -3.731546 2 N py
Vector 128 Occ=0.000000D+00 E= 2.942457D-01
MO Center= 1.4D-01, -4.7D-03, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 17.367072 11 N s 217 -10.493389 8 N s
43 -9.004005 2 N s 188 -8.779843 7 C s
219 -7.004937 8 N py 391 6.705930 14 N s
131 4.472868 5 C px 103 4.375661 4 N py
306 -4.222060 11 N py 160 -3.628861 6 N px
Vector 129 Occ=0.000000D+00 E= 2.987754D-01
MO Center= -3.1D-01, -4.9D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.259746 8 N s 304 -20.059924 11 N s
101 -11.619338 4 N s 43 8.520066 2 N s
306 7.020143 11 N py 162 6.462139 6 N pz
508 -6.125735 21 H s 391 5.957943 14 N s
394 -5.958677 14 N pz 190 -5.160254 7 C py
Vector 130 Occ=0.000000D+00 E= 3.051928D-01
MO Center= 2.1D-01, -6.0D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 23.288106 11 N s 43 19.186985 2 N s
101 -13.820148 4 N s 159 -12.319463 6 N s
391 10.469592 14 N s 217 -8.945171 8 N s
219 -8.936556 8 N py 246 -7.128171 9 C s
103 -6.997244 4 N py 188 -5.243526 7 C s
Vector 131 Occ=0.000000D+00 E= 3.067943D-01
MO Center= 1.6D-01, 1.0D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 30.446293 14 N s 43 23.300556 2 N s
130 -20.139204 5 C s 159 -13.492278 6 N s
217 13.147554 8 N s 101 -11.816593 4 N s
161 8.600090 6 N py 188 -8.636303 7 C s
103 -8.290368 4 N py 160 -7.385388 6 N px
Vector 132 Occ=0.000000D+00 E= 3.108383D-01
MO Center= -2.3D-02, -6.6D-01, 5.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 40.354513 14 N s 188 -31.555206 7 C s
304 17.832630 11 N s 159 -15.537750 6 N s
161 10.775113 6 N py 393 10.325451 14 N py
160 -8.589647 6 N px 101 7.964427 4 N s
189 -7.283133 7 C px 190 -7.070819 7 C py
Vector 133 Occ=0.000000D+00 E= 3.188617D-01
MO Center= 6.7D-01, 7.2D-01, 9.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 20.054805 14 N s 101 -15.672291 4 N s
159 -13.074833 6 N s 130 10.793481 5 C s
45 -7.136521 2 N py 190 -6.876867 7 C py
188 -6.740464 7 C s 161 6.137382 6 N py
191 -5.526121 7 C pz 508 -5.529302 21 H s
Vector 134 Occ=0.000000D+00 E= 3.209139D-01
MO Center= -8.3D-01, -4.4D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 33.971920 14 N s 159 -20.072583 6 N s
161 8.999953 6 N py 498 -7.826111 20 H s
449 -7.352330 16 O s 189 -5.534970 7 C px
188 5.317457 7 C s 43 -5.261974 2 N s
191 5.200141 7 C pz 160 -5.113415 6 N px
Vector 135 Occ=0.000000D+00 E= 3.237993D-01
MO Center= -5.7D-01, -1.7D-01, -6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.613236 2 N s 391 12.424808 14 N s
130 -11.349407 5 C s 190 10.478041 7 C py
304 -8.600306 11 N s 508 8.101965 21 H s
188 6.638077 7 C s 246 -5.715772 9 C s
101 -5.612933 4 N s 217 5.535885 8 N s
Vector 136 Occ=0.000000D+00 E= 3.300841D-01
MO Center= -3.9D-02, -2.3D-01, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 16.432067 11 N s 159 13.274169 6 N s
132 -9.614116 5 C py 130 -9.366467 5 C s
478 9.069029 18 H s 217 -6.630001 8 N s
43 6.533540 2 N s 131 6.182956 5 C px
246 -6.149073 9 C s 101 -5.564813 4 N s
Vector 137 Occ=0.000000D+00 E= 3.312299D-01
MO Center= -2.6D-01, 3.0D-01, 4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.230057 7 C s 217 -17.276478 8 N s
304 15.464264 11 N s 159 -14.543383 6 N s
391 11.537973 14 N s 130 9.645900 5 C s
45 6.941364 2 N py 162 6.360526 6 N pz
43 -5.954539 2 N s 161 5.305194 6 N py
Vector 138 Occ=0.000000D+00 E= 3.361932D-01
MO Center= -3.1D-01, 1.4D-01, 8.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.230271 2 N s 188 14.091178 7 C s
304 -10.403543 11 N s 219 9.743328 8 N py
104 -8.866973 4 N pz 132 -8.899369 5 C py
130 -8.663224 5 C s 14 -8.192150 1 O s
488 -7.901247 19 H s 217 7.361831 8 N s
Vector 139 Occ=0.000000D+00 E= 3.412676D-01
MO Center= -3.3D-01, -2.4D-01, 2.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.132026 6 N s 188 -11.543429 7 C s
217 -7.736775 8 N s 304 6.821487 11 N s
43 -5.837907 2 N s 393 -5.467809 14 N py
449 -5.157926 16 O s 190 -5.050615 7 C py
161 4.975377 6 N py 307 4.763564 11 N pz
Vector 140 Occ=0.000000D+00 E= 3.457586D-01
MO Center= 2.6D-01, -6.5D-02, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.590885 2 N s 101 -13.122487 4 N s
217 -10.331319 8 N s 188 -10.007556 7 C s
304 9.536752 11 N s 220 -9.036025 8 N pz
45 -7.297553 2 N py 130 -6.912361 5 C s
391 6.723731 14 N s 307 6.060026 11 N pz
Vector 141 Occ=0.000000D+00 E= 3.486585D-01
MO Center= -1.2D-01, -2.0D-02, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.706361 7 C s 130 14.509193 5 C s
304 -14.078241 11 N s 101 -12.529729 4 N s
391 -9.026362 14 N s 219 7.950514 8 N py
162 -7.722143 6 N pz 394 6.915145 14 N pz
189 6.011607 7 C px 246 -4.952289 9 C s
Vector 142 Occ=0.000000D+00 E= 3.540423D-01
MO Center= 1.6D-01, -3.8D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 19.354394 14 N s 159 -14.876484 6 N s
43 10.486119 2 N s 246 -10.296827 9 C s
161 8.878482 6 N py 101 -8.707660 4 N s
188 8.732016 7 C s 392 -8.527580 14 N px
162 8.199345 6 N pz 333 6.706874 12 O s
Vector 143 Occ=0.000000D+00 E= 3.577017D-01
MO Center= 3.6D-01, 7.1D-02, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.293153 4 N s 43 -15.130496 2 N s
159 -14.712207 6 N s 391 13.369868 14 N s
130 -12.990774 5 C s 218 10.198517 8 N px
304 9.876069 11 N s 45 8.178715 2 N py
103 7.728809 4 N py 393 5.531575 14 N py
Vector 144 Occ=0.000000D+00 E= 3.656680D-01
MO Center= 1.3D-01, -7.7D-02, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.006548 6 N s 478 7.766150 18 H s
391 -7.598993 14 N s 131 7.466181 5 C px
14 6.721124 1 O s 488 -6.599763 19 H s
246 5.946138 9 C s 132 -5.833486 5 C py
498 -5.041356 20 H s 275 -4.931804 10 O s
Vector 145 Occ=0.000000D+00 E= 3.687111D-01
MO Center= -8.7D-02, -1.2D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 20.436983 14 N s 304 13.650892 11 N s
188 -12.406890 7 C s 246 -11.976517 9 C s
160 -10.462716 6 N px 449 -9.705163 16 O s
43 9.450046 2 N s 306 -7.956402 11 N py
392 7.220145 14 N px 498 7.122901 20 H s
Vector 146 Occ=0.000000D+00 E= 3.722384D-01
MO Center= -3.2D-01, 3.7D-02, 8.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 33.620933 8 N s 304 -25.699294 11 N s
130 25.538538 5 C s 391 -17.952712 14 N s
219 11.637343 8 N py 101 -10.224617 4 N s
188 -9.655858 7 C s 72 -7.212104 3 O s
306 6.860863 11 N py 159 6.804333 6 N s
Vector 147 Occ=0.000000D+00 E= 3.766702D-01
MO Center= -3.1D-01, -5.9D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.602870 6 N s 391 -19.841588 14 N s
160 11.620879 6 N px 161 -9.698440 6 N py
393 -7.993787 14 N py 246 7.914106 9 C s
218 6.881215 8 N px 101 -6.614775 4 N s
305 -6.443847 11 N px 46 -6.048484 2 N pz
Vector 148 Occ=0.000000D+00 E= 3.803353D-01
MO Center= -2.1D-01, 6.7D-02, -7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.383646 8 N s 188 -20.682308 7 C s
391 19.237381 14 N s 159 -10.334838 6 N s
246 -10.135780 9 C s 420 -8.590680 15 O s
189 -8.279035 7 C px 306 7.995284 11 N py
394 -8.029788 14 N pz 275 7.786846 10 O s
Vector 149 Occ=0.000000D+00 E= 3.910820D-01
MO Center= -4.8D-01, -3.1D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.233828 7 C s 130 -11.818704 5 C s
101 10.688888 4 N s 333 9.611827 12 O s
307 -9.134730 11 N pz 394 -9.080951 14 N pz
159 8.919617 6 N s 217 -8.430013 8 N s
246 -8.004970 9 C s 160 7.696758 6 N px
Vector 150 Occ=0.000000D+00 E= 4.022469D-01
MO Center= 8.0D-02, 1.8D-01, -4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.074264 2 N s 304 -18.112757 11 N s
101 -13.650600 4 N s 188 -12.943515 7 C s
217 12.611579 8 N s 130 12.325784 5 C s
159 -10.967532 6 N s 362 10.963156 13 O s
449 10.420232 16 O s 391 -8.951948 14 N s
Vector 151 Occ=0.000000D+00 E= 4.094139D-01
MO Center= 3.8D-02, 4.5D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 37.340501 7 C s 246 -22.064867 9 C s
130 -15.220079 5 C s 304 -14.668747 11 N s
391 -13.066373 14 N s 189 9.616011 7 C px
219 8.758887 8 N py 184 7.289637 7 C s
275 6.050363 10 O s 249 -5.666698 9 C pz
Vector 152 Occ=0.000000D+00 E= 4.184876D-01
MO Center= -4.4D-01, -6.6D-01, 1.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.795523 4 N s 43 -16.354937 2 N s
162 14.581954 6 N pz 130 -11.551440 5 C s
391 11.167904 14 N s 126 -10.238122 5 C s
362 8.145843 13 O s 160 6.503538 6 N px
184 6.451519 7 C s 304 -5.557506 11 N s
Vector 153 Occ=0.000000D+00 E= 4.209909D-01
MO Center= -1.3D-01, 1.8D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 38.075330 11 N s 217 -27.461026 8 N s
391 17.988412 14 N s 43 -17.055993 2 N s
101 16.802765 4 N s 246 -14.682102 9 C s
188 -14.200435 7 C s 219 -9.041839 8 N py
220 -8.806939 8 N pz 159 -8.447610 6 N s
Vector 154 Occ=0.000000D+00 E= 4.250709D-01
MO Center= 1.9D-01, 1.6D-01, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.117746 2 N s 101 -23.898143 4 N s
304 -22.944775 11 N s 130 -14.151581 5 C s
188 13.761662 7 C s 246 13.341037 9 C s
391 -11.163182 14 N s 72 -10.375704 3 O s
420 10.342995 15 O s 220 9.741228 8 N pz
Vector 155 Occ=0.000000D+00 E= 4.337691D-01
MO Center= -4.4D-01, 8.6D-02, -1.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 46.123693 11 N s 217 -30.759404 8 N s
130 -20.318408 5 C s 333 -17.258317 12 O s
188 15.909137 7 C s 306 -12.371298 11 N py
391 11.865908 14 N s 159 -10.771816 6 N s
162 10.117697 6 N pz 14 9.425278 1 O s
Vector 156 Occ=0.000000D+00 E= 4.425006D-01
MO Center= 2.1D-01, 2.3D-02, -3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -27.461999 6 N s 304 -26.627850 11 N s
43 25.335482 2 N s 391 22.981242 14 N s
217 21.986839 8 N s 420 -14.053963 15 O s
101 -13.184348 4 N s 72 -12.246595 3 O s
46 -10.456352 2 N pz 333 10.438958 12 O s
Vector 157 Occ=0.000000D+00 E= 4.530708D-01
MO Center= 1.9D-01, 9.8D-01, 7.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.635419 1 O s 43 -15.667792 2 N s
304 12.096485 11 N s 362 -10.494941 13 O s
101 10.249704 4 N s 72 -7.988798 3 O s
130 -7.797436 5 C s 44 6.805435 2 N px
246 -6.574549 9 C s 45 5.902878 2 N py
Vector 158 Occ=0.000000D+00 E= 4.623925D-01
MO Center= 3.7D-01, 6.7D-01, 8.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 32.924516 7 C s 130 -26.893493 5 C s
304 23.488048 11 N s 246 -19.001160 9 C s
362 -16.553817 13 O s 159 -16.041473 6 N s
72 15.360731 3 O s 14 -8.780961 1 O s
218 8.686400 8 N px 46 8.372432 2 N pz
Vector 159 Occ=0.000000D+00 E= 4.731921D-01
MO Center= -7.5D-01, 9.9D-01, -7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 -24.489836 12 O s 304 23.315463 11 N s
43 -14.003501 2 N s 275 -13.651778 10 O s
307 13.689325 11 N pz 362 12.273603 13 O s
217 -12.112373 8 N s 306 -11.029259 11 N py
420 9.587674 15 O s 391 -9.032924 14 N s
Vector 160 Occ=0.000000D+00 E= 4.834950D-01
MO Center= 7.5D-01, -1.9D+00, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 25.282668 16 O s 420 -22.885402 15 O s
394 -18.791932 14 N pz 130 15.921435 5 C s
304 13.634135 11 N s 188 -11.464811 7 C s
392 -11.494279 14 N px 43 -10.179846 2 N s
72 10.072871 3 O s 391 -9.099903 14 N s
Vector 161 Occ=0.000000D+00 E= 5.142770D-01
MO Center= -1.0D+00, -5.8D-01, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 34.134405 7 C s 184 11.007307 7 C s
101 -10.528489 4 N s 43 8.780709 2 N s
161 -8.151543 6 N py 160 6.859357 6 N px
189 5.915417 7 C px 159 -5.582339 6 N s
155 -5.515934 6 N s 304 -5.349004 11 N s
Vector 162 Occ=0.000000D+00 E= 5.173309D-01
MO Center= -1.5D-01, -7.1D-01, -5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.781180 5 C s 188 -29.200539 7 C s
246 -12.490406 9 C s 184 -11.153621 7 C s
159 9.436350 6 N s 43 -9.281304 2 N s
217 9.258692 8 N s 391 -7.819706 14 N s
219 -7.635684 8 N py 242 -7.413502 9 C s
Vector 163 Occ=0.000000D+00 E= 5.213736D-01
MO Center= -2.0D-01, -2.9D-01, 3.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 27.168871 11 N s 130 26.089659 5 C s
188 -21.381503 7 C s 217 -15.468941 8 N s
126 12.776385 5 C s 159 -12.436188 6 N s
362 -11.707604 13 O s 246 10.513400 9 C s
391 10.396236 14 N s 242 7.639113 9 C s
Vector 164 Occ=0.000000D+00 E= 5.308655D-01
MO Center= 2.4D-01, -2.2D-01, -8.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 22.558186 14 N s 304 -19.630401 11 N s
159 -17.838810 6 N s 217 17.445157 8 N s
130 -8.649594 5 C s 43 7.556269 2 N s
219 6.499249 8 N py 160 -6.129332 6 N px
103 -5.673634 4 N py 306 5.123329 11 N py
Vector 165 Occ=0.000000D+00 E= 5.545588D-01
MO Center= -4.4D-02, -3.3D-01, -9.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.635960 6 N s 391 -9.790774 14 N s
43 -9.396555 2 N s 184 -7.256139 7 C s
537 5.390805 24 H s 275 -5.352711 10 O s
126 -4.752288 5 C s 248 -4.704627 9 C py
188 -4.357022 7 C s 249 4.267281 9 C pz
Vector 166 Occ=0.000000D+00 E= 5.654641D-01
MO Center= -1.9D-01, -2.7D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 23.382828 14 N s 130 -15.287492 5 C s
159 -11.575969 6 N s 161 7.338140 6 N py
162 7.100022 6 N pz 133 5.984317 5 C pz
242 5.889992 9 C s 101 5.844064 4 N s
160 -5.339839 6 N px 190 4.928242 7 C py
Vector 167 Occ=0.000000D+00 E= 5.763918D-01
MO Center= 4.6D-01, 3.8D-01, -3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.901725 5 C s 126 8.861332 5 C s
217 8.265003 8 N s 304 -8.094855 11 N s
246 -7.033827 9 C s 391 -6.062986 14 N s
101 -4.536002 4 N s 159 4.403116 6 N s
103 4.200248 4 N py 242 -4.206696 9 C s
Vector 168 Occ=0.000000D+00 E= 5.792060D-01
MO Center= 1.3D-01, -1.5D-01, 5.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.075779 7 C s 130 -16.235413 5 C s
246 -9.088914 9 C s 391 -8.191271 14 N s
159 -8.024581 6 N s 304 -7.227584 11 N s
184 6.745817 7 C s 189 6.762815 7 C px
132 -6.219062 5 C py 161 -5.423773 6 N py
Vector 169 Occ=0.000000D+00 E= 5.899482D-01
MO Center= 1.6D-01, -3.1D-01, 4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 20.084136 11 N s 101 18.388330 4 N s
126 -13.413242 5 C s 43 -10.149404 2 N s
130 -8.430341 5 C s 219 -7.948013 8 N py
217 -7.768323 8 N s 467 -6.913802 17 H s
97 4.929080 4 N s 160 3.961408 6 N px
Vector 170 Occ=0.000000D+00 E= 6.007300D-01
MO Center= 2.3D-01, -7.4D-02, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -14.462375 9 C s 101 13.352376 4 N s
391 -10.900400 14 N s 467 -9.768871 17 H s
246 -8.018406 9 C s 275 7.833498 10 O s
43 -7.602941 2 N s 188 7.536061 7 C s
159 5.781540 6 N s 184 5.622157 7 C s
Vector 171 Occ=0.000000D+00 E= 6.089158D-01
MO Center= 1.4D-02, -4.5D-01, -4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.296038 7 C s 43 -8.907339 2 N s
130 8.847882 5 C s 184 8.718264 7 C s
160 8.148687 6 N px 246 -7.066229 9 C s
391 -6.804311 14 N s 103 6.186928 4 N py
304 -5.967990 11 N s 159 -5.818650 6 N s
Vector 172 Occ=0.000000D+00 E= 6.128629D-01
MO Center= 1.3D-01, -2.6D-02, -1.2D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 12.849818 14 N s 43 11.225782 2 N s
130 11.219564 5 C s 101 -10.589531 4 N s
188 -9.348716 7 C s 159 -8.642214 6 N s
304 7.966251 11 N s 220 -5.990240 8 N pz
184 5.687819 7 C s 160 -4.796382 6 N px
Vector 173 Occ=0.000000D+00 E= 6.194970D-01
MO Center= -3.5D-01, 7.5D-02, -1.0D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.681966 8 N s 304 -11.056693 11 N s
188 -9.710977 7 C s 159 8.684693 6 N s
391 -8.195366 14 N s 43 7.469969 2 N s
160 6.447696 6 N px 101 -5.464568 4 N s
300 4.929391 11 N s 246 4.086526 9 C s
Vector 174 Occ=0.000000D+00 E= 6.254264D-01
MO Center= -2.3D-01, -3.9D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 17.949593 14 N s 242 -13.872484 9 C s
246 -13.586368 9 C s 304 12.131379 11 N s
130 -11.297245 5 C s 160 -10.168441 6 N px
159 -8.054204 6 N s 161 5.584204 6 N py
218 4.963096 8 N px 184 -4.802374 7 C s
Vector 175 Occ=0.000000D+00 E= 6.316031D-01
MO Center= -9.2D-02, -4.7D-01, -1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.807001 7 C s 43 -18.366686 2 N s
217 -16.987613 8 N s 101 16.506309 4 N s
246 -14.277016 9 C s 391 12.137949 14 N s
184 8.276780 7 C s 159 -7.615749 6 N s
220 -7.572238 8 N pz 161 7.256302 6 N py
Vector 176 Occ=0.000000D+00 E= 6.392529D-01
MO Center= -1.0D+00, -1.2D+00, -9.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.423964 6 N s 188 -15.020977 7 C s
391 -15.094914 14 N s 162 -9.071583 6 N pz
242 -9.065507 9 C s 507 6.469927 21 H s
161 -6.402918 6 N py 508 5.617690 21 H s
217 5.178700 8 N s 184 -5.133032 7 C s
Vector 177 Occ=0.000000D+00 E= 6.524886D-01
MO Center= -1.3D+00, -5.6D-01, -1.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.377835 5 C s 304 -19.636420 11 N s
217 16.904977 8 N s 188 -15.595590 7 C s
101 -13.697564 4 N s 191 -11.376240 7 C pz
219 10.139001 8 N py 126 9.554747 5 C s
133 -8.576146 5 C pz 190 -8.352645 7 C py
Vector 178 Occ=0.000000D+00 E= 6.558868D-01
MO Center= -2.5D-01, -2.5D-01, 5.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.672664 7 C s 188 13.929780 7 C s
130 -9.111269 5 C s 101 -8.404995 4 N s
43 8.161676 2 N s 304 -7.572237 11 N s
160 7.486620 6 N px 246 -5.966537 9 C s
391 -5.732397 14 N s 161 -5.022019 6 N py
Vector 179 Occ=0.000000D+00 E= 6.703351D-01
MO Center= -6.3D-01, -7.0D-01, 7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 35.590843 7 C s 391 -15.691901 14 N s
130 -15.579171 5 C s 159 13.820371 6 N s
184 11.852499 7 C s 246 -10.962031 9 C s
219 9.594531 8 N py 304 -9.280986 11 N s
189 6.479370 7 C px 220 -6.502407 8 N pz
Vector 180 Occ=0.000000D+00 E= 6.782001D-01
MO Center= -2.2D-01, -6.7D-01, -7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.140370 6 N s 304 23.184658 11 N s
188 -19.397844 7 C s 217 -16.259102 8 N s
126 -11.176017 5 C s 391 -9.473042 14 N s
275 7.770818 10 O s 130 -7.006424 5 C s
242 -6.745741 9 C s 306 -6.072684 11 N py
Vector 181 Occ=0.000000D+00 E= 6.836803D-01
MO Center= -4.5D-01, -1.0D+00, -1.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 37.778115 14 N s 159 -23.169463 6 N s
217 14.610600 8 N s 188 -14.268453 7 C s
162 11.710035 6 N pz 161 11.382066 6 N py
393 8.241478 14 N py 392 -7.841844 14 N px
304 -7.495707 11 N s 190 -5.586589 7 C py
Vector 182 Occ=0.000000D+00 E= 7.021247D-01
MO Center= -1.0D-01, -6.6D-01, 9.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.661756 2 N s 101 -19.924591 4 N s
130 -13.061490 5 C s 126 10.039946 5 C s
188 9.866010 7 C s 132 -8.013082 5 C py
191 7.691158 7 C pz 190 7.254919 7 C py
477 6.847192 18 H s 45 -6.572679 2 N py
Vector 183 Occ=0.000000D+00 E= 7.071017D-01
MO Center= -5.4D-01, -2.2D-01, -1.1D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.465037 8 N s 304 -20.822582 11 N s
391 -17.695843 14 N s 159 9.974439 6 N s
242 -8.382187 9 C s 161 -8.184649 6 N py
160 6.486824 6 N px 130 6.212482 5 C s
306 5.185438 11 N py 190 4.593088 7 C py
Vector 184 Occ=0.000000D+00 E= 7.209824D-01
MO Center= -7.6D-01, -3.1D-01, -3.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 37.040743 11 N s 217 -29.079251 8 N s
126 12.669212 5 C s 159 -12.006542 6 N s
130 11.376838 5 C s 219 -8.883554 8 N py
306 -8.079315 11 N py 43 -7.520535 2 N s
362 -6.950910 13 O s 387 -6.026929 14 N s
Vector 185 Occ=0.000000D+00 E= 7.255511D-01
MO Center= -1.7D-01, -8.5D-01, -5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.976999 6 N s 391 -19.054388 14 N s
188 -14.520957 7 C s 304 -11.777059 11 N s
387 -8.218140 14 N s 218 -8.155080 8 N px
246 7.500731 9 C s 420 7.176543 15 O s
275 6.596555 10 O s 220 5.770862 8 N pz
Vector 186 Occ=0.000000D+00 E= 7.286642D-01
MO Center= -4.5D-03, 5.8D-01, 7.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 9.719059 14 N s 188 -9.376220 7 C s
39 -8.683565 2 N s 184 -8.307193 7 C s
130 -7.156644 5 C s 43 6.297632 2 N s
300 -6.182228 11 N s 246 -5.489622 9 C s
304 5.022372 11 N s 160 -4.285933 6 N px
Vector 187 Occ=0.000000D+00 E= 7.515715D-01
MO Center= -2.1D-01, 6.9D-01, 3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.660544 5 C s 159 -8.512879 6 N s
39 7.748990 2 N s 43 -6.514996 2 N s
300 -5.993167 11 N s 162 5.610134 6 N pz
246 -5.563834 9 C s 217 5.287639 8 N s
184 5.138005 7 C s 190 -4.125706 7 C py
Vector 188 Occ=0.000000D+00 E= 7.599276D-01
MO Center= 1.3D-01, -2.1D-01, 4.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.760409 6 N s 188 -16.656119 7 C s
304 14.294049 11 N s 101 -13.247132 4 N s
246 9.808203 9 C s 217 -9.562951 8 N s
391 -8.600687 14 N s 155 -8.167948 6 N s
242 8.059656 9 C s 184 -6.623870 7 C s
Vector 189 Occ=0.000000D+00 E= 7.782783D-01
MO Center= 6.1D-02, -1.9D-01, -5.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.423198 7 C s 391 -13.347122 14 N s
159 12.806994 6 N s 184 11.123924 7 C s
304 -10.310418 11 N s 217 -8.061916 8 N s
160 7.217612 6 N px 126 -7.083521 5 C s
242 -5.807496 9 C s 246 5.276229 9 C s
Vector 190 Occ=0.000000D+00 E= 7.839414D-01
MO Center= -4.0D-01, -4.6D-01, 2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.775196 8 N s 304 -13.768294 11 N s
184 -11.228220 7 C s 101 -11.098685 4 N s
242 -10.561278 9 C s 188 -9.732699 7 C s
43 9.239983 2 N s 130 9.106898 5 C s
162 -8.933313 6 N pz 126 8.328731 5 C s
Vector 191 Occ=0.000000D+00 E= 7.984181D-01
MO Center= 4.6D-01, -5.4D-02, 6.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -23.290857 4 N s 43 22.217627 2 N s
217 15.530517 8 N s 304 -9.349874 11 N s
103 -8.645658 4 N py 126 -8.516656 5 C s
159 -7.430661 6 N s 213 -6.471597 8 N s
184 6.037122 7 C s 130 5.651982 5 C s
Vector 192 Occ=0.000000D+00 E= 8.040167D-01
MO Center= -9.2D-01, 7.5D-01, -8.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.347834 2 N s 300 7.784426 11 N s
275 7.415270 10 O s 391 -4.958039 14 N s
101 -4.695203 4 N s 159 4.607420 6 N s
184 4.325374 7 C s 126 4.243408 5 C s
218 -4.077876 8 N px 217 -3.933382 8 N s
Vector 193 Occ=0.000000D+00 E= 8.127290D-01
MO Center= 7.1D-01, -2.3D-02, 8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.848731 11 N s 188 -11.071075 7 C s
217 -9.629331 8 N s 130 5.955752 5 C s
333 -3.787851 12 O s 213 3.538020 8 N s
219 -3.519932 8 N py 189 -3.295682 7 C px
97 3.072365 4 N s 246 2.996616 9 C s
Vector 194 Occ=0.000000D+00 E= 8.190754D-01
MO Center= -4.5D-04, 3.4D-01, 7.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.290536 5 C s 304 -10.123612 11 N s
217 6.924658 8 N s 188 -6.065766 7 C s
39 -6.027751 2 N s 43 5.731337 2 N s
242 5.366420 9 C s 101 -4.906503 4 N s
161 -4.929445 6 N py 159 -4.788509 6 N s
Vector 195 Occ=0.000000D+00 E= 8.252263D-01
MO Center= 3.9D-02, -4.6D-01, -3.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 13.345276 14 N s 217 11.457535 8 N s
43 10.537262 2 N s 130 -9.211742 5 C s
159 -9.134410 6 N s 213 -8.140683 8 N s
184 7.441552 7 C s 420 -4.481575 15 O s
103 -4.395738 4 N py 162 3.628060 6 N pz
Vector 196 Occ=0.000000D+00 E= 8.306771D-01
MO Center= 3.3D-01, -2.1D-01, 5.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 19.018383 14 N s 159 -14.152042 6 N s
43 9.388909 2 N s 155 7.905154 6 N s
242 -6.830111 9 C s 217 6.251509 8 N s
387 -4.978923 14 N s 393 4.912544 14 N py
126 4.680897 5 C s 188 -4.506590 7 C s
Vector 197 Occ=0.000000D+00 E= 8.437573D-01
MO Center= 1.1D-01, -1.4D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -15.477431 14 N s 130 14.175826 5 C s
126 9.871078 5 C s 159 7.982636 6 N s
217 -6.314828 8 N s 184 -5.788396 7 C s
162 -5.679333 6 N pz 242 5.033264 9 C s
218 -4.536127 8 N px 304 -3.744563 11 N s
Vector 198 Occ=0.000000D+00 E= 8.498042D-01
MO Center= -3.5D-01, -2.3D-01, -3.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -8.684539 14 N s 188 8.362004 7 C s
101 -7.428741 4 N s 217 6.330947 8 N s
218 6.341528 8 N px 43 5.836267 2 N s
184 -5.374638 7 C s 103 -3.864604 4 N py
275 -3.701032 10 O s 449 3.717619 16 O s
Vector 199 Occ=0.000000D+00 E= 8.549391D-01
MO Center= -2.6D-01, 4.8D-02, -3.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 20.105772 11 N s 217 -13.250426 8 N s
101 10.075547 4 N s 43 -8.405985 2 N s
246 -7.487798 9 C s 159 6.242816 6 N s
184 5.904488 7 C s 219 -5.549720 8 N py
220 -5.522662 8 N pz 242 -5.291676 9 C s
Vector 200 Occ=0.000000D+00 E= 8.637918D-01
MO Center= 3.4D-01, -6.7D-01, -6.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 13.636728 14 N s 130 -9.026236 5 C s
126 7.807662 5 C s 43 7.353147 2 N s
184 -5.727166 7 C s 103 -4.993108 4 N py
97 -4.932473 4 N s 101 -4.512762 4 N s
242 -4.414761 9 C s 449 -4.324752 16 O s
Vector 201 Occ=0.000000D+00 E= 8.797117D-01
MO Center= 4.8D-01, 1.7D-02, 2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.076192 11 N s 101 10.088790 4 N s
188 -9.906631 7 C s 391 8.401012 14 N s
159 -8.318259 6 N s 246 -6.103255 9 C s
43 -5.218773 2 N s 219 -5.200363 8 N py
467 4.831725 17 H s 161 -3.952517 6 N py
Vector 202 Occ=0.000000D+00 E= 8.834203D-01
MO Center= -6.6D-01, -5.2D-01, -1.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.879704 7 C s 126 8.600650 5 C s
217 7.548011 8 N s 467 6.313593 17 H s
184 -6.172612 7 C s 242 -5.914969 9 C s
43 -5.794410 2 N s 275 -5.628065 10 O s
159 -5.132806 6 N s 39 4.732427 2 N s
Vector 203 Occ=0.000000D+00 E= 8.907090D-01
MO Center= -1.1D-01, -2.7D-01, -3.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.727001 6 N s 217 -11.879033 8 N s
391 -11.313082 14 N s 188 8.041720 7 C s
130 6.792641 5 C s 242 -6.714809 9 C s
184 6.269854 7 C s 103 6.168713 4 N py
213 5.940240 8 N s 97 5.811437 4 N s
Vector 204 Occ=0.000000D+00 E= 9.042912D-01
MO Center= 2.2D-01, 9.2D-02, -1.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.439230 8 N s 188 5.214032 7 C s
246 -5.013490 9 C s 130 -4.187755 5 C s
126 -3.385973 5 C s 101 -3.311606 4 N s
155 -3.135536 6 N s 43 2.615428 2 N s
242 -2.415297 9 C s 160 2.374050 6 N px
Vector 205 Occ=0.000000D+00 E= 9.109626D-01
MO Center= 1.6D-01, -1.4D-01, 3.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.281455 2 N s 304 -16.155140 11 N s
242 12.032057 9 C s 217 10.947677 8 N s
188 8.840167 7 C s 101 -7.049615 4 N s
159 -6.948700 6 N s 275 -6.702344 10 O s
184 -5.346610 7 C s 220 5.203905 8 N pz
Vector 206 Occ=0.000000D+00 E= 9.193096D-01
MO Center= 2.2D-01, -8.5D-02, 3.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.447120 11 N s 130 -9.963988 5 C s
97 -8.823661 4 N s 188 7.668947 7 C s
391 7.302676 14 N s 242 6.769216 9 C s
43 -6.529930 2 N s 217 -6.187826 8 N s
162 6.053938 6 N pz 275 -5.854688 10 O s
Vector 207 Occ=0.000000D+00 E= 9.328794D-01
MO Center= -2.6D-01, 1.5D-01, -2.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.088452 6 N s 304 9.686799 11 N s
97 6.655103 4 N s 217 -5.799425 8 N s
162 -5.661078 6 N pz 242 -5.094351 9 C s
300 -3.758402 11 N s 387 -3.762526 14 N s
155 3.643719 6 N s 213 3.410046 8 N s
Vector 208 Occ=0.000000D+00 E= 9.430884D-01
MO Center= -2.3D-03, 2.1D-01, -4.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.052241 5 C s 188 -9.954640 7 C s
391 -8.576700 14 N s 184 -6.488508 7 C s
304 5.943609 11 N s 275 -5.491197 10 O s
467 3.826535 17 H s 159 3.703515 6 N s
242 3.721033 9 C s 43 -3.624533 2 N s
Vector 209 Occ=0.000000D+00 E= 9.531818D-01
MO Center= 2.1D-01, -1.5D-01, 3.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.577894 5 C s 188 -13.734429 7 C s
184 -7.987166 7 C s 126 6.637858 5 C s
39 -6.434710 2 N s 242 5.852684 9 C s
162 -4.775730 6 N pz 420 -3.606902 15 O s
133 -3.539859 5 C pz 97 -2.904510 4 N s
Vector 210 Occ=0.000000D+00 E= 9.626638D-01
MO Center= 1.9D-01, -5.0D-01, -2.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.299514 5 C s 304 6.795717 11 N s
391 -5.992334 14 N s 101 -5.640994 4 N s
242 -4.243524 9 C s 218 3.971102 8 N px
39 3.350535 2 N s 467 3.296132 17 H s
275 -3.184561 10 O s 184 3.009642 7 C s
Vector 211 Occ=0.000000D+00 E= 9.761244D-01
MO Center= 1.9D-01, -4.6D-02, 5.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.367121 7 C s 130 -12.065864 5 C s
101 8.297504 4 N s 126 -7.707014 5 C s
184 7.720132 7 C s 217 -7.386844 8 N s
246 -7.050479 9 C s 162 6.168463 6 N pz
39 -5.695082 2 N s 160 5.279121 6 N px
Vector 212 Occ=0.000000D+00 E= 1.011409D+00
MO Center= 2.9D-01, -2.4D-01, 5.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.296097 2 N s 159 -5.243848 6 N s
246 -4.960905 9 C s 467 4.332737 17 H s
72 -3.676378 3 O s 420 3.350673 15 O s
300 3.309707 11 N s 304 -2.930870 11 N s
275 -2.905507 10 O s 132 2.837298 5 C py
Vector 213 Occ=0.000000D+00 E= 1.022578D+00
MO Center= -7.4D-02, 1.5D-01, -2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.870278 6 N s 159 -4.889661 6 N s
43 4.577476 2 N s 387 4.406784 14 N s
217 4.110512 8 N s 304 -3.649630 11 N s
188 -3.465291 7 C s 242 -3.236078 9 C s
329 3.052608 12 O s 213 2.545646 8 N s
Vector 214 Occ=0.000000D+00 E= 1.034956D+00
MO Center= 3.2D-01, 7.4D-02, 8.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.707250 7 C s 188 6.375086 7 C s
275 4.187357 10 O s 72 3.694679 3 O s
219 3.496241 8 N py 387 3.357107 14 N s
300 -2.945423 11 N s 449 -2.955122 16 O s
155 -2.875839 6 N s 126 2.733535 5 C s
Vector 215 Occ=0.000000D+00 E= 1.042639D+00
MO Center= 4.5D-01, -9.7D-01, -1.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.810178 5 C s 242 -5.364068 9 C s
391 -4.212966 14 N s 43 4.121298 2 N s
155 -3.872775 6 N s 159 3.376771 6 N s
304 -3.343858 11 N s 387 3.297962 14 N s
275 3.215849 10 O s 449 -2.999749 16 O s
Vector 216 Occ=0.000000D+00 E= 1.047485D+00
MO Center= -1.6D-01, 4.8D-01, -2.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.220382 11 N s 242 6.081281 9 C s
362 -4.847770 13 O s 449 -4.835094 16 O s
72 -4.218285 3 O s 184 4.198509 7 C s
217 -4.197364 8 N s 391 4.208684 14 N s
387 3.954733 14 N s 304 3.687494 11 N s
Vector 217 Occ=0.000000D+00 E= 1.052625D+00
MO Center= -3.6D-01, -1.4D-01, -4.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 10.329994 11 N s 246 -6.702766 9 C s
130 5.218705 5 C s 242 -5.193790 9 C s
43 -4.629322 2 N s 188 4.384856 7 C s
217 -3.721731 8 N s 155 -3.438002 6 N s
213 3.447323 8 N s 306 -3.374850 11 N py
Vector 218 Occ=0.000000D+00 E= 1.064715D+00
MO Center= 1.5D-01, 5.9D-01, -4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 15.227445 14 N s 304 -12.481741 11 N s
159 -7.890500 6 N s 333 5.059146 12 O s
217 4.997981 8 N s 161 4.571950 6 N py
219 4.432389 8 N py 160 -4.178714 6 N px
387 3.939053 14 N s 300 -3.766883 11 N s
Vector 219 Occ=0.000000D+00 E= 1.065332D+00
MO Center= 1.9D-02, 2.2D-01, 7.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.464105 7 C s 304 -6.025502 11 N s
14 -5.303523 1 O s 39 3.981941 2 N s
159 -3.933717 6 N s 161 3.196491 6 N py
242 2.863287 9 C s 217 -2.822004 8 N s
394 2.779201 14 N pz 189 2.512255 7 C px
Vector 220 Occ=0.000000D+00 E= 1.070213D+00
MO Center= 8.5D-01, 1.1D+00, 7.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.956755 2 N s 72 -6.281955 3 O s
304 -4.609769 11 N s 14 -4.091257 1 O s
333 4.099930 12 O s 159 3.807676 6 N s
449 3.197732 16 O s 300 -3.071038 11 N s
242 -2.923000 9 C s 275 2.865103 10 O s
Vector 221 Occ=0.000000D+00 E= 1.082996D+00
MO Center= -1.3D-01, -3.9D-02, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.433742 9 C s 391 5.919155 14 N s
159 -5.719160 6 N s 275 -5.442450 10 O s
188 5.410486 7 C s 213 -3.560456 8 N s
387 3.311091 14 N s 217 -3.130522 8 N s
449 -2.920956 16 O s 246 2.718110 9 C s
Vector 222 Occ=0.000000D+00 E= 1.093285D+00
MO Center= 2.0D-01, -2.8D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.730775 7 C s 242 5.784348 9 C s
275 -4.481258 10 O s 362 -4.252661 13 O s
217 -4.215225 8 N s 159 -3.685291 6 N s
213 -3.677699 8 N s 300 3.666352 11 N s
304 3.336908 11 N s 189 3.214476 7 C px
Vector 223 Occ=0.000000D+00 E= 1.096850D+00
MO Center= -1.2D-01, -3.4D-01, -4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -12.381960 11 N s 217 11.807302 8 N s
130 9.207856 5 C s 43 7.653041 2 N s
101 -7.039492 4 N s 188 -6.003245 7 C s
184 -5.388722 7 C s 387 4.841006 14 N s
306 4.064079 11 N py 449 -3.808950 16 O s
Vector 224 Occ=0.000000D+00 E= 1.104187D+00
MO Center= 2.2D-01, 4.7D-01, -5.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -7.964827 11 N s 246 7.593782 9 C s
159 6.872039 6 N s 126 -5.382947 5 C s
300 5.163040 11 N s 387 -4.980645 14 N s
275 -4.231692 10 O s 333 4.078297 12 O s
242 4.022358 9 C s 188 -3.906435 7 C s
Vector 225 Occ=0.000000D+00 E= 1.111122D+00
MO Center= 3.0D-02, -2.4D-01, 9.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.680088 6 N s 420 5.749373 15 O s
304 -5.003512 11 N s 391 -4.332522 14 N s
72 -3.607533 3 O s 246 3.545318 9 C s
217 3.437774 8 N s 394 3.280955 14 N pz
184 -3.165533 7 C s 188 -3.181307 7 C s
Vector 226 Occ=0.000000D+00 E= 1.116336D+00
MO Center= -6.9D-01, 3.9D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 9.555491 12 O s 304 -6.652352 11 N s
217 6.505605 8 N s 242 -6.404205 9 C s
246 -6.411699 9 C s 420 -5.292341 15 O s
307 -4.802048 11 N pz 72 -4.735232 3 O s
329 4.104334 12 O s 301 3.822431 11 N px
Vector 227 Occ=0.000000D+00 E= 1.120819D+00
MO Center= 3.5D-01, 8.3D-02, -4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.001039 11 N s 43 -10.745017 2 N s
246 -10.380114 9 C s 188 6.945400 7 C s
362 -6.665043 13 O s 72 5.836788 3 O s
217 -4.984955 8 N s 14 4.072182 1 O s
159 -3.286292 6 N s 249 -3.042413 9 C pz
Vector 228 Occ=0.000000D+00 E= 1.130046D+00
MO Center= -4.8D-01, 1.2D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.791971 7 C s 101 -6.737166 4 N s
43 6.239472 2 N s 304 -5.930508 11 N s
246 5.576953 9 C s 362 5.339595 13 O s
217 4.353962 8 N s 420 4.075911 15 O s
275 -3.763523 10 O s 130 3.719485 5 C s
Vector 229 Occ=0.000000D+00 E= 1.133198D+00
MO Center= 2.2D-01, 2.4D-01, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.641705 1 O s 184 -4.172157 7 C s
333 -3.937749 12 O s 130 -3.311970 5 C s
304 3.186561 11 N s 46 -3.085876 2 N pz
307 3.085279 11 N pz 394 -3.057769 14 N pz
101 -2.842018 4 N s 420 -2.821027 15 O s
Vector 230 Occ=0.000000D+00 E= 1.136558D+00
MO Center= -4.0D-01, 4.1D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.932962 7 C s 159 -11.277251 6 N s
391 8.687896 14 N s 304 -7.385477 11 N s
14 7.264350 1 O s 130 -6.367555 5 C s
184 4.888859 7 C s 362 4.022533 13 O s
275 -3.898207 10 O s 68 -3.755005 3 O s
Vector 231 Occ=0.000000D+00 E= 1.144654D+00
MO Center= 5.4D-01, 2.1D-01, 4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.380616 1 O s 304 7.681993 11 N s
126 7.335093 5 C s 72 -7.154952 3 O s
449 6.695369 16 O s 217 -5.866932 8 N s
42 -4.375473 2 N pz 46 -4.297220 2 N pz
242 4.138476 9 C s 159 -3.929858 6 N s
Vector 232 Occ=0.000000D+00 E= 1.148350D+00
MO Center= -2.2D-01, 1.1D-01, -3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.757320 5 C s 362 6.416106 13 O s
391 -6.125518 14 N s 333 -5.913644 12 O s
449 5.506877 16 O s 246 -5.070956 9 C s
126 4.695431 5 C s 305 -4.497923 11 N px
420 -4.338631 15 O s 160 4.221918 6 N px
Vector 233 Occ=0.000000D+00 E= 1.154345D+00
MO Center= -7.0D-02, 4.8D-01, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.644031 5 C s 362 5.383098 13 O s
306 -4.455015 11 N py 242 -4.398983 9 C s
333 -4.302923 12 O s 72 -4.153221 3 O s
188 -3.997483 7 C s 45 3.883637 2 N py
246 3.806371 9 C s 10 3.481859 1 O s
Vector 234 Occ=0.000000D+00 E= 1.159193D+00
MO Center= 1.4D-01, -1.3D-01, -8.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.918756 7 C s 130 -8.745618 5 C s
217 -8.000608 8 N s 275 -5.720858 10 O s
420 -5.532263 15 O s 159 -5.236593 6 N s
242 5.146999 9 C s 189 4.983252 7 C px
72 -4.282428 3 O s 184 3.829496 7 C s
Vector 235 Occ=0.000000D+00 E= 1.168498D+00
MO Center= 3.4D-01, 1.4D-01, 6.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 14.314037 14 N s 246 -9.677133 9 C s
449 -8.195284 16 O s 101 7.458287 4 N s
159 -6.987448 6 N s 14 6.678295 1 O s
72 -5.462105 3 O s 44 4.735112 2 N px
160 -4.617170 6 N px 362 4.628383 13 O s
Vector 236 Occ=0.000000D+00 E= 1.172616D+00
MO Center= -1.2D-01, -1.5D-03, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.962353 8 N s 304 -13.581929 11 N s
159 -10.537406 6 N s 101 8.462774 4 N s
219 7.511499 8 N py 213 -5.797455 8 N s
184 5.350034 7 C s 306 5.283973 11 N py
43 -5.102605 2 N s 391 4.813421 14 N s
Vector 237 Occ=0.000000D+00 E= 1.175380D+00
MO Center= -1.5D-01, -1.1D-01, -6.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.471313 4 N s 184 -8.290416 7 C s
130 -7.396961 5 C s 304 6.350361 11 N s
43 -5.910068 2 N s 159 5.152435 6 N s
362 -4.994678 13 O s 188 4.107160 7 C s
45 3.685091 2 N py 220 3.619626 8 N pz
Vector 238 Occ=0.000000D+00 E= 1.180149D+00
MO Center= 4.3D-02, -3.8D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.156465 5 C s 130 7.834726 5 C s
449 -7.579565 16 O s 14 7.494755 1 O s
420 7.365957 15 O s 188 -7.142282 7 C s
362 -5.588073 13 O s 394 5.478560 14 N pz
72 -4.907228 3 O s 46 -4.440849 2 N pz
Vector 239 Occ=0.000000D+00 E= 1.186185D+00
MO Center= 1.5D-01, 1.0D-01, 7.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.600205 5 C s 159 9.893102 6 N s
391 -9.565799 14 N s 304 -6.962524 11 N s
155 -6.640382 6 N s 43 -6.218458 2 N s
242 6.135894 9 C s 162 -5.622854 6 N pz
275 -5.288990 10 O s 101 -5.132143 4 N s
Vector 240 Occ=0.000000D+00 E= 1.194577D+00
MO Center= -2.2D-01, -9.8D-02, -4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.552985 5 C s 159 5.936062 6 N s
188 -4.662621 7 C s 213 3.719655 8 N s
126 3.582894 5 C s 72 -3.411087 3 O s
68 3.290474 3 O s 467 -3.255763 17 H s
329 -3.201951 12 O s 393 -3.031715 14 N py
Vector 241 Occ=0.000000D+00 E= 1.195404D+00
MO Center= -5.6D-01, 3.6D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.893531 7 C s 333 -12.002929 12 O s
101 -8.667552 4 N s 304 7.485608 11 N s
420 -6.220289 15 O s 72 5.732673 3 O s
307 5.254419 11 N pz 130 -4.942964 5 C s
184 4.932444 7 C s 219 4.771336 8 N py
Vector 242 Occ=0.000000D+00 E= 1.200473D+00
MO Center= 3.8D-01, 5.9D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.831736 11 N s 362 -10.873163 13 O s
188 8.730855 7 C s 130 -8.546602 5 C s
72 5.605439 3 O s 217 -5.234651 8 N s
391 -5.165015 14 N s 184 -4.604141 7 C s
43 -4.298610 2 N s 358 3.966682 13 O s
Vector 243 Occ=0.000000D+00 E= 1.205899D+00
MO Center= -1.2D-01, 1.5D-02, 8.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.232515 4 N s 420 6.317267 15 O s
43 -6.024856 2 N s 14 -5.960243 1 O s
162 -5.497753 6 N pz 46 5.416746 2 N pz
72 4.896917 3 O s 126 4.672631 5 C s
219 4.528367 8 N py 333 -4.460037 12 O s
Vector 244 Occ=0.000000D+00 E= 1.218215D+00
MO Center= -1.8D-01, 4.9D-01, -9.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.763941 11 N s 130 8.786827 5 C s
362 -8.198518 13 O s 14 6.764837 1 O s
358 6.584985 13 O s 126 6.066218 5 C s
43 -5.721968 2 N s 72 -5.344839 3 O s
246 -4.122629 9 C s 155 -3.379909 6 N s
Vector 245 Occ=0.000000D+00 E= 1.228064D+00
MO Center= -6.7D-01, 2.1D-01, -5.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.630604 7 C s 184 13.358669 7 C s
333 12.581162 12 O s 304 -8.746994 11 N s
242 8.487824 9 C s 362 -7.844748 13 O s
307 -6.977109 11 N pz 159 -6.884134 6 N s
161 -5.874935 6 N py 160 5.593991 6 N px
Vector 246 Occ=0.000000D+00 E= 1.232745D+00
MO Center= 3.2D-01, -5.2D-01, 4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.913734 5 C s 159 9.563339 6 N s
449 -8.315686 16 O s 391 -8.217516 14 N s
155 -8.086120 6 N s 392 7.849076 14 N px
130 7.733431 5 C s 420 7.057802 15 O s
184 6.233389 7 C s 275 5.187223 10 O s
Vector 247 Occ=0.000000D+00 E= 1.243603D+00
MO Center= 1.0D-01, -5.3D-01, 2.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 12.711363 14 N s 304 12.228091 11 N s
159 -8.233808 6 N s 188 -8.058388 7 C s
184 -8.010347 7 C s 160 -7.054926 6 N px
275 -5.045453 10 O s 246 4.929954 9 C s
449 -4.605871 16 O s 394 4.462967 14 N pz
Vector 248 Occ=0.000000D+00 E= 1.246597D+00
MO Center= 4.9D-01, 3.5D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.168401 9 C s 68 7.092759 3 O s
72 -7.081266 3 O s 14 6.436253 1 O s
449 5.432611 16 O s 300 -5.128163 11 N s
130 4.560410 5 C s 46 -4.046232 2 N pz
101 -3.967669 4 N s 306 -3.985290 11 N py
Vector 249 Occ=0.000000D+00 E= 1.255101D+00
MO Center= -2.1D-01, 1.5D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.362834 7 C s 130 -8.481413 5 C s
242 -8.039441 9 C s 159 -7.555856 6 N s
246 -6.708143 9 C s 43 6.354081 2 N s
101 -6.320754 4 N s 10 -5.150972 1 O s
14 4.809610 1 O s 155 4.493901 6 N s
Vector 250 Occ=0.000000D+00 E= 1.263429D+00
MO Center= 1.4D-01, 4.1D-02, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 11.605551 15 O s 130 -10.917158 5 C s
126 -9.943453 5 C s 304 -9.014946 11 N s
159 8.913605 6 N s 72 -8.586532 3 O s
449 -8.362028 16 O s 394 8.267003 14 N pz
362 6.498392 13 O s 391 -6.526280 14 N s
Vector 251 Occ=0.000000D+00 E= 1.273044D+00
MO Center= -2.1D-01, -5.7D-01, -7.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 8.961811 15 O s 362 -7.525867 13 O s
449 -7.290226 16 O s 275 6.285818 10 O s
394 6.249385 14 N pz 159 -6.012958 6 N s
445 5.416123 16 O s 333 5.261892 12 O s
130 -5.229163 5 C s 101 -4.845789 4 N s
Vector 252 Occ=0.000000D+00 E= 1.279399D+00
MO Center= -1.3D-01, -4.7D-01, -3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.424078 7 C s 217 -11.740226 8 N s
420 9.654047 15 O s 449 -9.524683 16 O s
391 -8.810795 14 N s 394 7.689601 14 N pz
126 6.944548 5 C s 392 6.535720 14 N px
304 -6.012729 11 N s 184 5.305624 7 C s
Vector 253 Occ=0.000000D+00 E= 1.290488D+00
MO Center= 1.1D-02, -2.4D-01, 5.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.436780 6 N s 188 -9.947169 7 C s
420 -8.032180 15 O s 242 -7.506238 9 C s
155 6.050949 6 N s 130 5.662931 5 C s
184 -5.656366 7 C s 416 5.392165 15 O s
10 -5.333048 1 O s 39 5.200694 2 N s
Vector 254 Occ=0.000000D+00 E= 1.295762D+00
MO Center= 5.1D-02, -1.8D-01, 3.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.385988 4 N s 304 -6.052228 11 N s
184 -4.997189 7 C s 362 3.483664 13 O s
159 3.293269 6 N s 358 -3.263613 13 O s
68 -3.054351 3 O s 391 -3.050466 14 N s
129 -3.010239 5 C pz 43 -2.944109 2 N s
Vector 255 Occ=0.000000D+00 E= 1.304961D+00
MO Center= -2.3D-01, 1.1D-01, -1.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.885454 6 N s 391 -6.519849 14 N s
188 -6.070502 7 C s 130 5.825777 5 C s
10 5.274261 1 O s 14 -5.033939 1 O s
213 4.820051 8 N s 126 -4.661282 5 C s
101 -4.493879 4 N s 160 4.353355 6 N px
Vector 256 Occ=0.000000D+00 E= 1.313268D+00
MO Center= -2.8D-01, 1.4D-02, -4.9D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.353063 2 N s 213 -6.357342 8 N s
362 -6.258875 13 O s 420 -6.083802 15 O s
130 -5.428649 5 C s 101 -5.401079 4 N s
333 4.667261 12 O s 329 -4.619691 12 O s
218 4.545645 8 N px 449 4.337225 16 O s
Vector 257 Occ=0.000000D+00 E= 1.327139D+00
MO Center= -2.1D-01, -2.9D-02, -7.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.807884 7 C s 43 8.452338 2 N s
304 -8.442585 11 N s 391 -7.586535 14 N s
159 7.359417 6 N s 275 6.734352 10 O s
217 -6.508021 8 N s 242 -4.574823 9 C s
101 -4.180552 4 N s 188 4.126679 7 C s
Vector 258 Occ=0.000000D+00 E= 1.333274D+00
MO Center= -3.8D-01, 3.1D-01, -5.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.818284 7 C s 391 9.332335 14 N s
43 -8.508895 2 N s 213 -8.454955 8 N s
242 6.395123 9 C s 155 -6.075882 6 N s
300 5.300282 11 N s 217 -4.864912 8 N s
304 4.732071 11 N s 159 -4.380677 6 N s
Vector 259 Occ=0.000000D+00 E= 1.339255D+00
MO Center= -4.5D-01, -6.5D-01, -4.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.905776 8 N s 391 -12.629752 14 N s
159 10.295026 6 N s 126 -9.363978 5 C s
304 -9.408161 11 N s 160 6.797189 6 N px
275 -6.490166 10 O s 130 -5.191930 5 C s
416 -5.037449 15 O s 362 4.708402 13 O s
Vector 260 Occ=0.000000D+00 E= 1.350877D+00
MO Center= -1.2D-01, -7.6D-01, -5.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.867784 6 N s 304 7.461783 11 N s
445 5.359727 16 O s 101 -5.306907 4 N s
300 -4.584130 11 N s 449 -4.244165 16 O s
188 4.176653 7 C s 416 -4.002415 15 O s
160 3.729259 6 N px 130 -3.432479 5 C s
Vector 261 Occ=0.000000D+00 E= 1.352017D+00
MO Center= 1.3D-02, -4.6D-01, 4.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.749388 2 N s 184 9.907133 7 C s
101 -9.542600 4 N s 130 -8.354860 5 C s
213 -5.967684 8 N s 275 5.912293 10 O s
162 5.505300 6 N pz 127 4.193102 5 C px
104 -3.906899 4 N pz 128 3.894192 5 C py
Vector 262 Occ=0.000000D+00 E= 1.371006D+00
MO Center= -4.5D-01, -2.3D-01, -8.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 19.077809 11 N s 217 -12.011555 8 N s
391 12.046936 14 N s 188 -8.732007 7 C s
242 7.290330 9 C s 219 -6.852055 8 N py
159 -5.889873 6 N s 184 4.764957 7 C s
333 -4.442735 12 O s 162 4.371267 6 N pz
Vector 263 Occ=0.000000D+00 E= 1.384359D+00
MO Center= -8.9D-02, -4.6D-01, -2.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -17.019773 14 N s 159 16.349826 6 N s
217 -7.431256 8 N s 162 -5.862404 6 N pz
187 -5.843159 7 C pz 97 -5.798526 4 N s
126 4.413906 5 C s 184 -4.355424 7 C s
156 -4.292370 6 N px 393 -4.176752 14 N py
Vector 264 Occ=0.000000D+00 E= 1.403420D+00
MO Center= 1.6D-01, 1.1D-01, -7.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.460535 8 N s 304 -7.455618 11 N s
126 6.082911 5 C s 246 -5.885251 9 C s
43 5.108628 2 N s 219 4.025384 8 N py
445 -3.889536 16 O s 101 -3.596939 4 N s
191 -3.443943 7 C pz 387 3.139556 14 N s
Vector 265 Occ=0.000000D+00 E= 1.417191D+00
MO Center= -4.1D-02, -3.8D-01, -4.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.802372 6 N s 391 -17.666995 14 N s
217 -10.156484 8 N s 304 8.875700 11 N s
126 -6.898018 5 C s 242 -5.748344 9 C s
393 -4.865926 14 N py 160 4.631145 6 N px
158 4.511597 6 N pz 246 4.121684 9 C s
Vector 266 Occ=0.000000D+00 E= 1.423626D+00
MO Center= -3.7D-01, 4.2D-02, -9.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.493364 7 C s 246 -7.358258 9 C s
242 -7.243857 9 C s 43 6.241914 2 N s
130 -6.054828 5 C s 300 4.950355 11 N s
97 4.052449 4 N s 126 -3.912287 5 C s
184 3.755822 7 C s 537 3.639306 24 H s
Vector 267 Occ=0.000000D+00 E= 1.437011D+00
MO Center= -2.4D-02, -9.2D-02, 4.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.751226 5 C s 217 -10.875567 8 N s
275 5.810462 10 O s 246 5.451963 9 C s
358 -4.338780 13 O s 130 4.246347 5 C s
242 4.081793 9 C s 188 -3.647001 7 C s
537 -3.342874 24 H s 68 3.233612 3 O s
Vector 268 Occ=0.000000D+00 E= 1.443155D+00
MO Center= 1.3D-01, -1.1D-02, 6.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.542104 4 N s 184 9.173313 7 C s
217 -8.123847 8 N s 188 7.133868 7 C s
97 6.882306 4 N s 467 -6.676498 17 H s
159 -5.910046 6 N s 275 5.084695 10 O s
130 -4.665212 5 C s 43 4.624205 2 N s
Vector 269 Occ=0.000000D+00 E= 1.455228D+00
MO Center= -3.6D-01, 1.6D-01, -7.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.801978 4 N s 217 -11.524353 8 N s
242 9.257725 9 C s 43 -6.964474 2 N s
304 6.467364 11 N s 246 -4.743107 9 C s
244 4.690971 9 C py 158 -4.404819 6 N pz
220 -4.126888 8 N pz 527 4.091414 23 H s
Vector 270 Occ=0.000000D+00 E= 1.460170D+00
MO Center= 2.0D-01, -6.1D-01, 4.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.553173 8 N s 304 -5.889071 11 N s
159 5.812795 6 N s 391 -5.636320 14 N s
188 5.402206 7 C s 126 -3.956884 5 C s
242 -3.945835 9 C s 487 -3.901221 19 H s
184 3.753873 7 C s 131 3.204468 5 C px
Vector 271 Occ=0.000000D+00 E= 1.476316D+00
MO Center= -9.5D-02, 1.9D-01, -2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.086959 5 C s 184 -6.745904 7 C s
304 5.682029 11 N s 97 -4.993275 4 N s
155 4.551176 6 N s 159 -4.552034 6 N s
101 -3.887327 4 N s 329 3.889949 12 O s
358 -2.882272 13 O s 275 -2.743692 10 O s
Vector 272 Occ=0.000000D+00 E= 1.495598D+00
MO Center= 1.6D-02, 4.3D-02, 3.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.806293 2 N s 126 -6.479311 5 C s
101 -6.253861 4 N s 217 4.968609 8 N s
391 4.401767 14 N s 130 -3.767744 5 C s
358 -3.778337 13 O s 103 -3.416307 4 N py
246 3.097146 9 C s 122 2.935206 5 C s
Vector 273 Occ=0.000000D+00 E= 1.498939D+00
MO Center= -7.4D-02, -8.1D-01, 4.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.624321 5 C s 188 -11.195271 7 C s
43 -8.149152 2 N s 132 5.862304 5 C py
97 -5.184685 4 N s 477 -4.968050 18 H s
159 4.885313 6 N s 391 -4.495875 14 N s
133 -4.362631 5 C pz 190 -4.194634 7 C py
Vector 274 Occ=0.000000D+00 E= 1.505392D+00
MO Center= -2.7D-01, -2.1D-01, 4.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.782538 5 C s 246 -5.480104 9 C s
387 -4.769760 14 N s 477 -4.525880 18 H s
184 4.433745 7 C s 132 4.126523 5 C py
43 -3.826254 2 N s 188 -3.703485 7 C s
191 -3.546506 7 C pz 133 -3.367048 5 C pz
Vector 275 Occ=0.000000D+00 E= 1.516649D+00
MO Center= -3.8D-02, -5.3D-02, -5.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.218487 2 N s 217 -5.151554 8 N s
218 -4.298725 8 N px 275 4.247976 10 O s
213 3.737231 8 N s 244 -3.603385 9 C py
131 3.512926 5 C px 39 -3.284271 2 N s
130 -3.163415 5 C s 184 3.072617 7 C s
Vector 276 Occ=0.000000D+00 E= 1.524320D+00
MO Center= 9.8D-02, -6.3D-02, -3.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.209073 6 N s 184 -10.680223 7 C s
391 -9.613634 14 N s 188 -8.018917 7 C s
101 -7.728523 4 N s 246 6.532776 9 C s
217 4.167742 8 N s 393 -3.422381 14 N py
507 3.367004 21 H s 445 -2.915001 16 O s
Vector 277 Occ=0.000000D+00 E= 1.531748D+00
MO Center= -6.5D-01, -5.9D-01, -7.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.219724 5 C s 188 -14.359619 7 C s
217 13.472565 8 N s 126 12.200561 5 C s
101 -10.390637 4 N s 184 -9.748765 7 C s
304 -8.984633 11 N s 159 -7.566971 6 N s
387 5.717304 14 N s 220 5.281200 8 N pz
Vector 278 Occ=0.000000D+00 E= 1.541773D+00
MO Center= -1.8D-01, -4.1D-01, -4.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 11.049983 14 N s 159 -9.379937 6 N s
304 8.513892 11 N s 130 -8.353569 5 C s
188 6.294124 7 C s 246 -5.862945 9 C s
184 4.989212 7 C s 242 -4.473999 9 C s
416 4.369294 15 O s 217 -4.318860 8 N s
Vector 279 Occ=0.000000D+00 E= 1.555783D+00
MO Center= -1.6D-01, -2.7D-01, -9.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 16.624895 9 C s 159 -13.538287 6 N s
391 13.195353 14 N s 184 7.098138 7 C s
155 -6.379698 6 N s 246 5.520625 9 C s
162 4.276189 6 N pz 238 -4.115851 9 C s
256 -4.003306 9 C dxx 190 -3.416709 7 C py
Vector 280 Occ=0.000000D+00 E= 1.566592D+00
MO Center= -3.6D-01, 2.9D-01, -5.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.471262 7 C s 391 -6.563076 14 N s
246 -4.363718 9 C s 213 4.117836 8 N s
517 3.442888 22 H s 130 3.199962 5 C s
516 3.192244 22 H s 180 3.054799 7 C s
238 -2.986877 9 C s 161 -2.828361 6 N py
Vector 281 Occ=0.000000D+00 E= 1.575719D+00
MO Center= -4.9D-01, -1.1D-01, -3.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.779969 7 C s 130 -12.562403 5 C s
184 11.263283 7 C s 391 6.413328 14 N s
159 -5.993526 6 N s 246 -5.352577 9 C s
304 -5.159329 11 N s 126 -4.828188 5 C s
242 -4.360834 9 C s 162 4.329311 6 N pz
Vector 282 Occ=0.000000D+00 E= 1.591889D+00
MO Center= -3.0D-01, -3.2D-01, 5.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.368133 7 C s 126 12.180415 5 C s
159 -10.775088 6 N s 242 6.979158 9 C s
190 6.627712 7 C py 101 -6.515336 4 N s
497 -6.137397 20 H s 275 -5.830200 10 O s
304 -5.091117 11 N s 217 4.376391 8 N s
Vector 283 Occ=0.000000D+00 E= 1.603042D+00
MO Center= -8.0D-01, -1.7D-01, -6.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.193018 7 C s 184 11.402911 7 C s
159 -9.702105 6 N s 304 -7.987523 11 N s
246 -5.124432 9 C s 180 -5.012206 7 C s
43 -4.920994 2 N s 215 -4.422768 8 N py
217 4.390022 8 N s 126 4.250214 5 C s
Vector 284 Occ=0.000000D+00 E= 1.610500D+00
MO Center= -5.3D-01, -7.0D-01, -2.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.032337 7 C s 130 -12.886975 5 C s
159 8.023795 6 N s 126 -7.736907 5 C s
185 -4.195005 7 C px 477 4.008433 18 H s
155 3.939106 6 N s 184 -3.783183 7 C s
507 -3.746491 21 H s 391 -3.703131 14 N s
Vector 285 Occ=0.000000D+00 E= 1.619234D+00
MO Center= -1.3D-01, -1.7D-01, -2.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.114767 8 N s 391 12.350537 14 N s
242 -11.469339 9 C s 159 -8.674388 6 N s
304 -7.383772 11 N s 184 -6.446332 7 C s
160 -5.257877 6 N px 188 -4.909763 7 C s
126 4.028121 5 C s 161 3.639599 6 N py
Vector 286 Occ=0.000000D+00 E= 1.627352D+00
MO Center= -1.4D-01, 2.7D-02, -5.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.149763 9 C s 217 -7.328948 8 N s
101 6.976964 4 N s 238 -5.187152 9 C s
97 4.032035 4 N s 39 -3.813678 2 N s
159 3.778990 6 N s 259 -3.784726 9 C dyy
300 3.731127 11 N s 304 3.537932 11 N s
Vector 287 Occ=0.000000D+00 E= 1.648776D+00
MO Center= 1.8D-02, -5.9D-01, 3.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.559829 4 N s 188 -9.498712 7 C s
126 -8.868030 5 C s 184 -8.120249 7 C s
242 6.932456 9 C s 122 5.572110 5 C s
159 5.563763 6 N s 130 5.282989 5 C s
43 -5.202451 2 N s 217 -5.024798 8 N s
Vector 288 Occ=0.000000D+00 E= 1.653631D+00
MO Center= -1.5D-01, -3.4D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 13.888794 14 N s 188 -11.484977 7 C s
159 -6.606673 6 N s 162 6.010461 6 N pz
126 -5.931639 5 C s 242 -5.952418 9 C s
217 5.451112 8 N s 275 5.323616 10 O s
130 -5.287549 5 C s 97 -4.323533 4 N s
Vector 289 Occ=0.000000D+00 E= 1.658653D+00
MO Center= -2.0D-01, 5.2D-02, -7.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.635788 7 C s 300 6.002605 11 N s
217 -5.945815 8 N s 180 -5.349425 7 C s
242 -4.999315 9 C s 246 -4.675093 9 C s
188 4.626738 7 C s 126 -4.066805 5 C s
203 -4.064798 7 C dzz 220 -3.854275 8 N pz
Vector 290 Occ=0.000000D+00 E= 1.688485D+00
MO Center= -3.2D-01, -1.4D-01, -2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.634461 8 N s 184 -8.919540 7 C s
242 -7.722318 9 C s 213 7.444683 8 N s
391 6.886904 14 N s 218 6.496260 8 N px
275 -6.298460 10 O s 97 -5.637275 4 N s
130 -4.276806 5 C s 159 -3.970989 6 N s
Vector 291 Occ=0.000000D+00 E= 1.699695D+00
MO Center= -2.2D-01, -2.1D-01, -2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.538783 5 C s 242 7.630117 9 C s
217 -7.350412 8 N s 101 -7.236433 4 N s
130 5.959764 5 C s 213 5.847007 8 N s
39 -4.464698 2 N s 391 -4.299854 14 N s
43 4.173418 2 N s 238 -3.513509 9 C s
Vector 292 Occ=0.000000D+00 E= 1.709232D+00
MO Center= 1.3D-01, -5.1D-01, 5.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.704119 2 N s 101 -8.915296 4 N s
304 -6.662845 11 N s 217 4.752173 8 N s
39 -4.693832 2 N s 242 -4.645810 9 C s
97 -3.819480 4 N s 184 -3.830962 7 C s
387 -3.489171 14 N s 103 -3.440433 4 N py
Vector 293 Occ=0.000000D+00 E= 1.712879D+00
MO Center= -1.9D-01, 3.2D-01, 8.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.598858 7 C s 159 6.432230 6 N s
242 -4.917127 9 C s 97 -4.687835 4 N s
304 -3.684227 11 N s 126 -3.619857 5 C s
122 3.531274 5 C s 155 -3.261351 6 N s
391 -3.261198 14 N s 130 3.189680 5 C s
Vector 294 Occ=0.000000D+00 E= 1.737447D+00
MO Center= 3.6D-01, 2.1D-01, 2.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.340077 5 C s 159 -8.185685 6 N s
242 -7.168241 9 C s 391 6.855535 14 N s
304 6.092577 11 N s 246 -4.227138 9 C s
213 3.719790 8 N s 43 -3.611691 2 N s
129 -3.500118 5 C pz 387 -3.382275 14 N s
Vector 295 Occ=0.000000D+00 E= 1.752516D+00
MO Center= 2.2D-01, -1.1D+00, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.089463 5 C s 391 7.478994 14 N s
97 -5.494028 4 N s 188 -4.922470 7 C s
389 -3.887610 14 N py 43 3.808144 2 N s
217 -3.660354 8 N s 304 3.460422 11 N s
420 -3.375347 15 O s 387 -3.313584 14 N s
Vector 296 Occ=0.000000D+00 E= 1.775074D+00
MO Center= 1.5D-01, -5.6D-01, 6.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.912440 2 N s 184 7.703370 7 C s
101 -6.088789 4 N s 188 4.554365 7 C s
159 -4.412766 6 N s 217 -4.189905 8 N s
213 -4.022154 8 N s 126 3.448711 5 C s
391 3.375014 14 N s 155 3.066565 6 N s
Vector 297 Occ=0.000000D+00 E= 1.781058D+00
MO Center= 1.1D-01, -2.1D-01, 3.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.443679 6 N s 242 -5.228168 9 C s
391 -5.102783 14 N s 304 -4.802887 11 N s
184 -4.370180 7 C s 97 3.958196 4 N s
188 3.764797 7 C s 300 3.333472 11 N s
162 -3.118774 6 N pz 43 -2.983150 2 N s
Vector 298 Occ=0.000000D+00 E= 1.789220D+00
MO Center= -4.5D-01, 2.5D-01, -2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.372438 5 C s 213 -7.450886 8 N s
122 -5.697320 5 C s 300 5.040706 11 N s
304 -4.515114 11 N s 162 -3.824887 6 N pz
145 -3.628964 5 C dzz 140 -3.608300 5 C dxx
129 -3.525871 5 C pz 130 3.531608 5 C s
Vector 299 Occ=0.000000D+00 E= 1.798998D+00
MO Center= -1.3D-01, 3.8D-01, 8.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.597118 11 N s 101 -6.839065 4 N s
126 6.242287 5 C s 188 -6.046428 7 C s
43 5.905315 2 N s 184 -5.889006 7 C s
391 4.513202 14 N s 242 4.414481 9 C s
159 -3.040177 6 N s 302 2.956248 11 N py
Vector 300 Occ=0.000000D+00 E= 1.810492D+00
MO Center= 2.2D-01, 3.4D-01, 2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.761472 5 C s 300 7.020543 11 N s
43 6.933466 2 N s 304 -6.383478 11 N s
101 -5.606104 4 N s 184 -5.280778 7 C s
275 4.684113 10 O s 39 -3.804444 2 N s
97 3.322719 4 N s 387 3.242641 14 N s
Vector 301 Occ=0.000000D+00 E= 1.816213D+00
MO Center= -2.8D-01, -7.3D-01, -4.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.592666 9 C s 159 -6.293609 6 N s
43 4.888233 2 N s 217 3.543739 8 N s
213 -3.439538 8 N s 101 -2.727851 4 N s
220 2.571700 8 N pz 238 -2.374069 9 C s
126 2.300363 5 C s 184 -2.285773 7 C s
Vector 302 Occ=0.000000D+00 E= 1.832470D+00
MO Center= 6.8D-01, 1.0D+00, 1.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.872474 5 C s 188 4.712655 7 C s
184 4.405727 7 C s 217 -3.799114 8 N s
391 -3.680255 14 N s 126 3.566830 5 C s
246 -3.533968 9 C s 97 3.414393 4 N s
43 -3.310089 2 N s 155 3.052995 6 N s
Vector 303 Occ=0.000000D+00 E= 1.844251D+00
MO Center= 4.1D-01, 3.8D-01, 7.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.101873 7 C s 43 6.496329 2 N s
126 -5.966682 5 C s 242 5.749757 9 C s
97 4.246401 4 N s 101 -3.982473 4 N s
162 3.752212 6 N pz 39 -3.463520 2 N s
387 3.133445 14 N s 275 -2.847076 10 O s
Vector 304 Occ=0.000000D+00 E= 1.855076D+00
MO Center= -3.2D-01, 6.7D-01, 1.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.044079 7 C s 126 -9.467553 5 C s
155 -5.367837 6 N s 180 -4.606087 7 C s
122 3.747712 5 C s 185 3.436454 7 C px
41 -3.388005 2 N py 213 -3.061241 8 N s
101 -3.028121 4 N s 201 -2.785723 7 C dyy
Vector 305 Occ=0.000000D+00 E= 1.860455D+00
MO Center= -4.3D-01, 2.0D-01, -1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.678418 9 C s 246 3.624691 9 C s
101 3.377381 4 N s 159 -3.294150 6 N s
214 -3.292529 8 N px 216 3.306904 8 N pz
161 -3.086407 6 N py 391 -2.981668 14 N s
218 -2.949099 8 N px 245 2.614556 9 C pz
Vector 306 Occ=0.000000D+00 E= 1.871771D+00
MO Center= 2.4D-01, -4.2D-01, 1.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.622277 6 N s 387 -7.089818 14 N s
126 -5.003501 5 C s 39 4.507169 2 N s
217 4.523758 8 N s 213 -4.442381 8 N s
246 3.483334 9 C s 43 -2.819911 2 N s
242 -2.827087 9 C s 188 -2.773297 7 C s
Vector 307 Occ=0.000000D+00 E= 1.878217D+00
MO Center= 5.5D-02, 4.8D-02, -5.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.224407 9 C s 43 -9.257730 2 N s
97 -8.393051 4 N s 304 -8.408907 11 N s
39 7.439349 2 N s 101 6.530337 4 N s
126 -6.369791 5 C s 300 5.330575 11 N s
238 -5.059586 9 C s 217 4.143063 8 N s
Vector 308 Occ=0.000000D+00 E= 1.910017D+00
MO Center= -1.2D-01, 2.4D-01, -4.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.922633 9 C s 300 -8.423178 11 N s
130 -6.846890 5 C s 159 -6.843563 6 N s
391 5.659154 14 N s 271 -5.567558 10 O s
238 -4.579042 9 C s 39 4.318414 2 N s
184 -4.089177 7 C s 304 4.052164 11 N s
Vector 309 Occ=0.000000D+00 E= 1.917030D+00
MO Center= 3.3D-01, -6.1D-01, 4.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.343737 5 C s 97 -7.852584 4 N s
39 5.737354 2 N s 159 -4.847080 6 N s
101 -4.795492 4 N s 213 4.796606 8 N s
184 -4.588027 7 C s 391 4.183972 14 N s
304 4.137378 11 N s 127 3.909608 5 C px
Vector 310 Occ=0.000000D+00 E= 1.937724D+00
MO Center= -3.8D-01, -4.5D-01, -5.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.331066 9 C s 304 -9.380078 11 N s
300 9.173684 11 N s 213 -8.804511 8 N s
217 7.440099 8 N s 188 -6.373127 7 C s
246 5.748553 9 C s 184 -5.542846 7 C s
215 -4.543109 8 N py 159 -4.338418 6 N s
Vector 311 Occ=0.000000D+00 E= 1.948933D+00
MO Center= -1.8D-01, -2.5D-01, -3.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 24.936885 7 C s 217 -12.285935 8 N s
180 -9.074476 7 C s 304 7.502735 11 N s
126 -6.627076 5 C s 188 5.721625 7 C s
201 -5.553026 7 C dyy 215 5.431874 8 N py
203 -5.316361 7 C dzz 198 -5.271489 7 C dxx
Vector 312 Occ=0.000000D+00 E= 1.971709D+00
MO Center= -2.3D-03, -1.1D+00, 6.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 -14.769160 14 N s 184 -13.808958 7 C s
155 13.490076 6 N s 304 9.518156 11 N s
391 6.313173 14 N s 217 -5.851884 8 N s
43 -5.677428 2 N s 300 -5.177894 11 N s
213 4.583566 8 N s 39 3.825782 2 N s
Vector 313 Occ=0.000000D+00 E= 1.993985D+00
MO Center= 1.8D-01, -5.5D-02, 5.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.343074 5 C s 97 -12.287377 4 N s
242 -11.430039 9 C s 39 9.874690 2 N s
184 -8.254206 7 C s 300 -7.824287 11 N s
304 7.405258 11 N s 155 -5.784182 6 N s
43 -4.684668 2 N s 122 -4.632785 5 C s
Vector 314 Occ=0.000000D+00 E= 2.006129D+00
MO Center= -2.6D-01, -5.3D-01, 8.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.241042 7 C s 155 8.477316 6 N s
126 -8.090884 5 C s 387 -6.560732 14 N s
130 -6.392830 5 C s 391 6.293322 14 N s
188 5.717153 7 C s 242 -4.886113 9 C s
159 -4.693810 6 N s 300 4.424347 11 N s
Vector 315 Occ=0.000000D+00 E= 2.023739D+00
MO Center= 1.2D-01, 9.5D-02, -4.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.680380 2 N s 184 6.652911 7 C s
217 -5.781720 8 N s 155 -4.357545 6 N s
387 3.664045 14 N s 242 3.343106 9 C s
188 3.090847 7 C s 300 2.855469 11 N s
43 -2.800768 2 N s 97 -2.620679 4 N s
Vector 316 Occ=0.000000D+00 E= 2.066164D+00
MO Center= 1.5D-01, 5.2D-04, 5.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.116527 7 C s 126 -6.285690 5 C s
271 5.046745 10 O s 101 4.664803 4 N s
391 -4.594376 14 N s 242 -4.464920 9 C s
159 4.399232 6 N s 180 -4.352075 7 C s
43 -4.024073 2 N s 213 3.859161 8 N s
Vector 317 Occ=0.000000D+00 E= 2.090560D+00
MO Center= -8.9D-02, -2.7D-01, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.024850 6 N s 387 -6.118662 14 N s
101 5.966743 4 N s 391 -5.182828 14 N s
39 -4.646240 2 N s 184 4.631915 7 C s
304 -3.608673 11 N s 43 -3.265789 2 N s
389 -3.276870 14 N py 160 3.224676 6 N px
Vector 318 Occ=0.000000D+00 E= 2.106687D+00
MO Center= -2.4D-01, 7.4D-01, 4.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 4.642895 14 N s 159 -3.497593 6 N s
304 3.444771 11 N s 130 -3.333972 5 C s
184 2.461293 7 C s 97 -2.205362 4 N s
213 -1.917363 8 N s 162 1.595203 6 N pz
126 1.418548 5 C s 300 -1.379748 11 N s
Vector 319 Occ=0.000000D+00 E= 2.116896D+00
MO Center= 7.2D-02, 1.1D+00, 6.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.123813 11 N s 188 -3.722203 7 C s
130 3.700432 5 C s 126 3.318088 5 C s
467 -2.479436 17 H s 43 -2.462697 2 N s
217 -2.404325 8 N s 97 2.079303 4 N s
158 -1.975342 6 N pz 219 -1.894591 8 N py
Vector 320 Occ=0.000000D+00 E= 2.127038D+00
MO Center= 1.5D-01, -1.1D+00, -1.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.519357 6 N s 39 3.465504 2 N s
300 2.518262 11 N s 43 2.481473 2 N s
242 -2.428315 9 C s 159 -1.672408 6 N s
130 -1.661499 5 C s 103 -1.588442 4 N py
101 -1.538064 4 N s 219 -1.424954 8 N py
Vector 321 Occ=0.000000D+00 E= 2.157515D+00
MO Center= 3.7D-01, 2.5D-01, -6.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.775216 7 C s 188 4.241346 7 C s
391 -3.524402 14 N s 300 -3.409141 11 N s
39 3.366252 2 N s 275 -2.737279 10 O s
161 -2.569762 6 N py 271 2.256668 10 O s
126 -2.229676 5 C s 466 2.237626 17 H s
Vector 322 Occ=0.000000D+00 E= 2.196253D+00
MO Center= 2.1D-01, -1.8D-01, -5.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.185931 6 N s 391 -6.773622 14 N s
97 6.339188 4 N s 242 -6.298749 9 C s
217 -5.924041 8 N s 130 5.853989 5 C s
387 -5.536890 14 N s 101 -4.875579 4 N s
300 3.886668 11 N s 184 3.652212 7 C s
Vector 323 Occ=0.000000D+00 E= 2.213547D+00
MO Center= 5.5D-01, 2.9D-01, 8.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.287857 4 N s 39 6.248646 2 N s
159 -6.194228 6 N s 155 5.393352 6 N s
101 -4.443087 4 N s 391 4.302988 14 N s
188 3.802132 7 C s 300 2.863541 11 N s
58 -2.628650 2 N dzz 56 -2.282960 2 N dyy
Vector 324 Occ=0.000000D+00 E= 2.230385D+00
MO Center= 1.9D-01, -1.0D+00, -5.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.423291 6 N s 391 -9.833038 14 N s
387 -7.033491 14 N s 130 5.904201 5 C s
155 -5.903141 6 N s 126 4.333513 5 C s
43 -3.329115 2 N s 162 -3.274887 6 N pz
101 -3.057680 4 N s 184 -3.053180 7 C s
Vector 325 Occ=0.000000D+00 E= 2.238467D+00
MO Center= -8.5D-01, 8.5D-01, -1.0D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.399208 11 N s 213 4.523432 8 N s
97 -4.249694 4 N s 101 4.136216 4 N s
220 -3.432305 8 N pz 317 -3.408025 11 N dyy
217 -3.285642 8 N s 242 -3.131735 9 C s
314 -3.135282 11 N dxx 319 -3.078551 11 N dzz
Vector 326 Occ=0.000000D+00 E= 2.262796D+00
MO Center= -2.0D-01, -1.3D-01, -5.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.489509 8 N s 97 -4.580404 4 N s
213 -4.056487 8 N s 126 4.000439 5 C s
159 -3.857179 6 N s 304 3.635394 11 N s
300 -3.573964 11 N s 39 3.345066 2 N s
271 -3.193114 10 O s 218 2.883387 8 N px
Vector 327 Occ=0.000000D+00 E= 2.267318D+00
MO Center= 8.6D-01, 1.3D+00, 1.5D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.806824 7 C s 184 3.084981 7 C s
217 -2.329093 8 N s 130 -2.314157 5 C s
213 1.898412 8 N s 466 -1.711971 17 H s
58 -1.693710 2 N dzz 391 -1.648174 14 N s
275 1.633484 10 O s 100 -1.602604 4 N pz
Vector 328 Occ=0.000000D+00 E= 2.291728D+00
MO Center= 3.9D-01, -1.1D+00, -6.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.628556 8 N s 217 -7.431586 8 N s
271 5.254142 10 O s 242 -4.253614 9 C s
275 4.259968 10 O s 159 3.914967 6 N s
126 -3.697078 5 C s 39 -3.245462 2 N s
391 -2.967106 14 N s 101 2.919155 4 N s
Vector 329 Occ=0.000000D+00 E= 2.321261D+00
MO Center= -2.8D-01, 4.2D-01, -1.0D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.107233 8 N s 271 -4.170994 10 O s
275 -3.870655 10 O s 213 -3.413473 8 N s
304 -2.488927 11 N s 242 2.322905 9 C s
184 1.991319 7 C s 300 -1.772043 11 N s
218 1.759198 8 N px 358 -1.741024 13 O s
Vector 330 Occ=0.000000D+00 E= 2.358983D+00
MO Center= 7.4D-01, -5.7D-02, 7.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.857983 4 N s 159 8.569453 6 N s
101 -5.684153 4 N s 126 -4.629536 5 C s
130 4.281859 5 C s 93 -3.762148 4 N s
188 -3.725673 7 C s 114 -3.695788 4 N dyy
116 -3.418192 4 N dzz 155 -2.859709 6 N s
Vector 331 Occ=0.000000D+00 E= 2.384822D+00
MO Center= 3.1D-01, -5.3D-01, 4.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.260909 6 N s 217 -9.804949 8 N s
155 -9.744512 6 N s 101 5.799417 4 N s
97 -5.201621 4 N s 43 -4.056355 2 N s
242 3.771119 9 C s 304 3.545834 11 N s
184 3.362495 7 C s 151 3.326824 6 N s
Vector 332 Occ=0.000000D+00 E= 2.405301D+00
MO Center= -8.6D-01, 3.5D-01, -1.2D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.242528 8 N s 217 -11.437453 8 N s
184 -7.156320 7 C s 159 5.626455 6 N s
271 -4.900282 10 O s 230 -4.370444 8 N dyy
209 -4.269166 8 N s 227 -3.861738 8 N dxx
180 3.748789 7 C s 232 -3.752232 8 N dzz
Vector 333 Occ=0.000000D+00 E= 2.417586D+00
MO Center= 6.5D-01, 1.0D-01, -1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
536 6.616664 24 H s 217 5.274902 8 N s
101 -4.698604 4 N s 387 4.586730 14 N s
242 -4.550181 9 C s 273 -4.495813 10 O py
271 -4.228707 10 O s 155 -3.876436 6 N s
43 3.093794 2 N s 97 2.957461 4 N s
Vector 334 Occ=0.000000D+00 E= 2.487539D+00
MO Center= 7.4D-01, 1.7D+00, 1.5D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -6.979838 3 O s 39 6.904612 2 N s
217 -5.731714 8 N s 159 5.537988 6 N s
10 -5.331962 1 O s 43 -5.057934 2 N s
300 3.710794 11 N s 391 -3.565278 14 N s
329 -3.395734 12 O s 41 3.018907 2 N py
Vector 335 Occ=0.000000D+00 E= 2.501967D+00
MO Center= -2.8D-01, 1.4D+00, 4.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.192154 8 N s 300 6.213496 11 N s
10 5.952573 1 O s 358 -5.296481 13 O s
188 3.802618 7 C s 329 -3.408047 12 O s
42 -3.297109 2 N pz 13 -2.820708 1 O pz
218 -2.782591 8 N px 68 -2.727583 3 O s
Vector 336 Occ=0.000000D+00 E= 2.521146D+00
MO Center= -6.1D-01, -3.7D-01, -2.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 -5.665535 15 O s 329 5.237589 12 O s
300 -4.531175 11 N s 390 -3.653684 14 N pz
68 -3.252228 3 O s 159 -2.838207 6 N s
419 -2.759494 15 O pz 219 -2.344596 8 N py
358 2.241006 13 O s 332 -2.198011 12 O pz
Vector 337 Occ=0.000000D+00 E= 2.535442D+00
MO Center= 4.7D-01, 7.6D-01, 6.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.383239 3 O s 188 5.869836 7 C s
10 -4.992071 1 O s 300 4.943663 11 N s
391 -4.625519 14 N s 130 -4.337090 5 C s
42 4.069691 2 N pz 416 -3.856051 15 O s
217 -3.351127 8 N s 14 -3.245923 1 O s
Vector 338 Occ=0.000000D+00 E= 2.538135D+00
MO Center= 1.7D-01, -1.1D+00, 6.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 7.335026 14 N s 159 -6.022719 6 N s
188 5.828762 7 C s 445 -5.806032 16 O s
416 -5.190536 15 O s 329 -4.294057 12 O s
304 -3.197428 11 N s 303 2.837573 11 N pz
155 2.703695 6 N s 219 2.616737 8 N py
Vector 339 Occ=0.000000D+00 E= 2.539404D+00
MO Center= 8.4D-01, -1.2D-01, 7.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 6.987646 14 N s 445 -5.915282 16 O s
101 4.714781 4 N s 184 4.057331 7 C s
391 -3.551073 14 N s 43 -3.002565 2 N s
275 2.426005 10 O s 446 2.437559 16 O px
466 2.373307 17 H s 467 -2.330229 17 H s
Vector 340 Occ=0.000000D+00 E= 2.551554D+00
MO Center= -2.3D-01, 3.7D-01, -4.1D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.236333 7 C s 358 5.208013 13 O s
130 -4.944926 5 C s 329 -4.684506 12 O s
445 4.068837 16 O s 303 3.757526 11 N pz
101 3.380428 4 N s 246 -3.288927 9 C s
301 -3.156572 11 N px 362 2.686354 13 O s
Vector 341 Occ=0.000000D+00 E= 2.590294D+00
MO Center= -9.7D-01, 3.2D-01, -7.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 5.571606 13 O s 159 4.992526 6 N s
188 -4.943837 7 C s 126 -4.658377 5 C s
416 4.556321 15 O s 329 -4.276294 12 O s
303 3.167161 11 N pz 97 3.037267 4 N s
390 2.926369 14 N pz 391 -2.888793 14 N s
Vector 342 Occ=0.000000D+00 E= 2.614772D+00
MO Center= 2.9D-02, -1.6D+00, -8.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 5.697447 16 O s 416 -4.870402 15 O s
390 -4.051399 14 N pz 388 -3.035424 14 N px
188 -2.801277 7 C s 101 -2.135930 4 N s
358 2.068466 13 O s 446 -1.968921 16 O px
405 -1.838310 14 N dyz 158 1.712996 6 N pz
Vector 343 Occ=0.000000D+00 E= 2.712546D+00
MO Center= 1.0D+00, 1.2D+00, 1.9D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.570702 5 C s 188 -3.232776 7 C s
466 3.183432 17 H s 126 -2.977757 5 C s
101 2.820095 4 N s 57 -2.737372 2 N dyz
155 2.464837 6 N s 97 -2.376256 4 N s
45 2.315155 2 N py 42 -2.262384 2 N pz
Vector 344 Occ=0.000000D+00 E= 2.739600D+00
MO Center= 4.6D-01, -2.0D+00, -2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.322081 6 N s 387 4.302758 14 N s
391 4.171566 14 N s 126 3.959964 5 C s
184 3.893420 7 C s 213 -3.244149 8 N s
217 3.235973 8 N s 246 -3.201794 9 C s
188 3.136901 7 C s 403 2.939845 14 N dxz
Vector 345 Occ=0.000000D+00 E= 2.745747D+00
MO Center= -1.1D+00, 1.1D+00, -1.1D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 6.642263 11 N s 213 -5.094912 8 N s
242 4.094360 9 C s 362 -3.221108 13 O s
300 3.143367 11 N s 43 -3.104754 2 N s
333 -3.013984 12 O s 217 -2.969937 8 N s
188 2.536697 7 C s 316 -2.463506 11 N dxz
Vector 346 Occ=0.000000D+00 E= 2.758255D+00
MO Center= 2.2D-01, 7.5D-01, -1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.956491 9 C s 391 -5.781461 14 N s
275 -5.188747 10 O s 159 4.929621 6 N s
304 4.528099 11 N s 217 -3.493663 8 N s
43 -2.495793 2 N s 213 2.407893 8 N s
126 -2.358298 5 C s 536 2.365245 24 H s
Vector 347 Occ=0.000000D+00 E= 2.926894D+00
MO Center= 3.6D-01, -2.2D-01, -3.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.158438 4 N s 188 -4.748559 7 C s
43 -4.514633 2 N s 304 4.300839 11 N s
526 3.936569 23 H s 213 3.877061 8 N s
246 3.063262 9 C s 466 2.972279 17 H s
97 -2.869582 4 N s 184 -2.772911 7 C s
Vector 348 Occ=0.000000D+00 E= 2.951723D+00
MO Center= -1.2D-01, -4.3D-01, -4.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.053309 4 N s 242 4.563282 9 C s
391 -4.383453 14 N s 506 4.118475 21 H s
126 -3.123172 5 C s 188 3.137675 7 C s
467 -2.829983 17 H s 526 -2.683231 23 H s
304 -2.656132 11 N s 300 2.571604 11 N s
Vector 349 Occ=0.000000D+00 E= 3.025580D+00
MO Center= -8.2D-01, -1.6D-01, -4.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.064541 8 N s 242 -7.592764 9 C s
391 6.572017 14 N s 304 -5.230686 11 N s
213 4.622511 8 N s 496 4.597117 20 H s
219 3.734517 8 N py 300 -3.747942 11 N s
159 -3.227685 6 N s 161 2.990115 6 N py
Vector 350 Occ=0.000000D+00 E= 3.053136D+00
MO Center= -5.8D-01, -3.0D-01, -6.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.513191 7 C s 43 5.163892 2 N s
159 -4.849978 6 N s 496 -4.132057 20 H s
97 4.101467 4 N s 304 -3.568661 11 N s
242 -3.408613 9 C s 244 -3.225586 9 C py
333 3.084792 12 O s 516 2.770635 22 H s
Vector 351 Occ=0.000000D+00 E= 3.084488D+00
MO Center= -3.8D-02, -1.9D-01, -7.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.213112 7 C s 213 -5.915401 8 N s
155 -5.330446 6 N s 516 -5.146832 22 H s
242 4.926062 9 C s 486 -4.218084 19 H s
14 -3.775602 1 O s 304 -3.599599 11 N s
271 -3.075507 10 O s 358 -2.803960 13 O s
Vector 352 Occ=0.000000D+00 E= 3.094507D+00
MO Center= -3.0D-01, -6.8D-01, 3.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.214354 8 N s 126 -4.685491 5 C s
486 4.118551 19 H s 14 3.760344 1 O s
391 3.728072 14 N s 43 -3.613690 2 N s
101 -3.489023 4 N s 416 -3.136534 15 O s
158 2.648477 6 N pz 300 -2.648720 11 N s
Vector 353 Occ=0.000000D+00 E= 3.133019D+00
MO Center= -4.2D-02, -1.3D-01, 9.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.501916 5 C s 97 -7.889843 4 N s
155 -4.224191 6 N s 362 -4.080941 13 O s
476 -4.043678 18 H s 159 -3.958710 6 N s
445 -3.468862 16 O s 72 -3.444264 3 O s
358 3.344227 13 O s 420 3.110839 15 O s
Vector 354 Occ=0.000000D+00 E= 3.171638D+00
MO Center= 4.1D-01, -9.6D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.842024 14 N s 416 5.321890 15 O s
72 -5.075738 3 O s 420 -4.929043 15 O s
159 -4.722139 6 N s 445 4.425320 16 O s
449 -3.817981 16 O s 68 3.746277 3 O s
304 3.552410 11 N s 126 3.112499 5 C s
Vector 355 Occ=0.000000D+00 E= 3.193015D+00
MO Center= 7.5D-01, 7.0D-01, 8.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.718097 3 O s 159 4.719049 6 N s
14 -4.439865 1 O s 97 4.449320 4 N s
10 4.264088 1 O s 130 4.173401 5 C s
72 -4.064927 3 O s 188 -3.467118 7 C s
391 -3.417867 14 N s 126 -3.298008 5 C s
Vector 356 Occ=0.000000D+00 E= 3.202684D+00
MO Center= -5.6D-01, 7.1D-01, -3.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 10.933269 11 N s 188 7.246223 7 C s
362 -6.486579 13 O s 130 -5.410074 5 C s
217 -5.410281 8 N s 358 4.971576 13 O s
14 4.816870 1 O s 333 -4.339368 12 O s
10 -4.202687 1 O s 449 -3.730552 16 O s
Vector 357 Occ=0.000000D+00 E= 3.214834D+00
MO Center= -6.3D-01, 2.8D-01, -6.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 6.801622 12 O s 329 -5.207671 12 O s
14 3.845435 1 O s 10 -3.608764 1 O s
271 -3.471163 10 O s 246 -3.320129 9 C s
304 -3.201257 11 N s 307 -2.940811 11 N pz
362 -2.909512 13 O s 445 -2.786592 16 O s
Vector 358 Occ=0.000000D+00 E= 3.224364D+00
MO Center= 1.4D-01, -1.7D+00, 5.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 11.877533 15 O s 449 -9.985077 16 O s
416 -7.776850 15 O s 394 7.308954 14 N pz
188 7.000779 7 C s 445 6.142866 16 O s
392 5.259057 14 N px 304 -4.986007 11 N s
10 4.737031 1 O s 130 -4.338653 5 C s
Vector 359 Occ=0.000000D+00 E= 3.234009D+00
MO Center= 1.8D-01, 4.6D-01, 7.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.653069 3 O s 304 8.066028 11 N s
68 -7.257591 3 O s 43 -6.210315 2 N s
449 6.006164 16 O s 333 -5.918535 12 O s
329 5.634785 12 O s 130 5.041310 5 C s
445 -4.534743 16 O s 14 -4.491206 1 O s
Vector 360 Occ=0.000000D+00 E= 3.247875D+00
MO Center= -2.3D-01, 5.6D-01, 4.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 8.568826 12 O s 362 -7.316955 13 O s
14 -6.479424 1 O s 72 6.351833 3 O s
329 -5.963943 12 O s 10 5.897249 1 O s
68 -5.527350 3 O s 246 -5.268063 9 C s
307 -4.558136 11 N pz 391 4.568337 14 N s
Vector 361 Occ=0.000000D+00 E= 3.273407D+00
MO Center= -3.8D-01, 6.4D-01, -1.4D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 -8.910540 13 O s 358 8.686494 13 O s
188 4.592242 7 C s 304 4.317162 11 N s
333 4.255983 12 O s 271 3.682869 10 O s
391 -3.595790 14 N s 329 -3.421195 12 O s
449 3.326262 16 O s 307 -3.217147 11 N pz
Vector 362 Occ=0.000000D+00 E= 3.301247D+00
MO Center= -4.0D-01, -5.1D-01, 5.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 11.217499 14 N s 161 4.983962 6 N py
126 -4.755704 5 C s 358 4.739668 13 O s
333 4.095593 12 O s 329 -4.069132 12 O s
128 -3.913223 5 C py 97 3.785968 4 N s
486 -3.710455 19 H s 420 -3.401891 15 O s
Vector 363 Occ=0.000000D+00 E= 3.319991D+00
MO Center= -3.5D-01, -7.1D-01, 5.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.656016 14 N s 449 -5.092477 16 O s
445 4.743011 16 O s 416 -4.007735 15 O s
420 3.799896 15 O s 43 -3.763120 2 N s
130 3.725849 5 C s 329 3.583003 12 O s
10 -3.359059 1 O s 14 3.186254 1 O s
Vector 364 Occ=0.000000D+00 E= 3.331324D+00
MO Center= -4.7D-01, -5.1D-01, -8.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.686832 11 N s 217 -4.885056 8 N s
271 -4.879488 10 O s 184 -4.613098 7 C s
155 4.572251 6 N s 362 -3.505475 13 O s
188 -3.412877 7 C s 275 3.294252 10 O s
420 3.302313 15 O s 159 2.674194 6 N s
Vector 365 Occ=0.000000D+00 E= 3.364170D+00
MO Center= -6.4D-01, -9.0D-01, 4.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.230885 5 C s 186 4.602747 7 C py
159 4.560251 6 N s 391 -4.186567 14 N s
188 -4.142815 7 C s 217 -4.153321 8 N s
506 4.079870 21 H s 304 3.940764 11 N s
219 -3.163741 8 N py 162 -3.028940 6 N pz
Vector 366 Occ=0.000000D+00 E= 3.383980D+00
MO Center= -1.3D-01, -3.9D-01, -3.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.133000 10 O s 391 -3.838644 14 N s
159 3.236807 6 N s 416 -3.047311 15 O s
184 -2.934245 7 C s 275 -2.864142 10 O s
213 2.588999 8 N s 126 -2.169697 5 C s
420 1.805376 15 O s 188 -1.761002 7 C s
Vector 367 Occ=0.000000D+00 E= 3.416651D+00
MO Center= -3.1D-01, -1.5D-01, -1.5D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.264992 9 C s 216 3.191340 8 N pz
243 -3.029103 9 C px 358 -2.864990 13 O s
184 -2.847063 7 C s 275 2.679996 10 O s
258 -2.432512 9 C dxz 214 -2.394383 8 N px
155 2.246076 6 N s 245 1.853531 9 C pz
Vector 368 Occ=0.000000D+00 E= 3.445533D+00
MO Center= -3.4D-01, -6.2D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.653088 2 N s 101 -3.781720 4 N s
97 -3.735440 4 N s 506 3.291014 21 H s
127 2.565495 5 C px 445 2.374578 16 O s
217 2.257021 8 N s 184 2.232972 7 C s
304 -2.103070 11 N s 186 1.981219 7 C py
Vector 369 Occ=0.000000D+00 E= 3.453452D+00
MO Center= -3.4D-01, -4.8D-01, -2.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.011344 7 C s 213 -3.954529 8 N s
188 2.869345 7 C s 271 2.470650 10 O s
217 -2.451768 8 N s 329 -2.281196 12 O s
304 -2.124652 11 N s 130 -1.994301 5 C s
516 -1.804464 22 H s 97 -1.690569 4 N s
Vector 370 Occ=0.000000D+00 E= 3.469777D+00
MO Center= -4.3D-01, -5.8D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.422745 7 C s 213 3.885625 8 N s
242 -3.397784 9 C s 358 2.956833 13 O s
97 -2.673163 4 N s 130 -2.187046 5 C s
391 1.949501 14 N s 449 -1.838462 16 O s
486 -1.753912 19 H s 214 1.650452 8 N px
Vector 371 Occ=0.000000D+00 E= 3.495586D+00
MO Center= -4.7D-01, -6.0D-01, -2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.049684 6 N s 184 -5.503506 7 C s
185 -3.351923 7 C px 416 3.207407 15 O s
242 -3.148017 9 C s 43 2.852538 2 N s
180 2.630083 7 C s 213 2.574933 8 N s
271 2.377462 10 O s 496 -2.340754 20 H s
Vector 372 Occ=0.000000D+00 E= 3.512899D+00
MO Center= -4.5D-01, -5.7D-01, -2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.880140 10 O s 97 5.264776 4 N s
126 -5.251106 5 C s 391 -4.805455 14 N s
101 4.538013 4 N s 187 2.921467 7 C pz
506 2.894426 21 H s 128 -2.251258 5 C py
300 2.235563 11 N s 188 2.219109 7 C s
Vector 373 Occ=0.000000D+00 E= 3.541418D+00
MO Center= -1.8D-01, -5.0D-01, 4.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.913622 5 C s 130 5.107902 5 C s
129 -4.200660 5 C pz 160 -3.604869 6 N px
155 -3.484718 6 N s 162 -3.449475 6 N pz
217 -3.249155 8 N s 188 -3.137971 7 C s
158 -3.014382 6 N pz 187 -2.892456 7 C pz
Vector 374 Occ=0.000000D+00 E= 3.570928D+00
MO Center= -2.9D-01, -6.2D-01, 4.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.138479 5 C s 155 -5.144825 6 N s
213 3.915688 8 N s 159 -3.776030 6 N s
187 3.576573 7 C pz 43 3.498659 2 N s
97 -3.395130 4 N s 101 -3.109671 4 N s
129 -3.096060 5 C pz 476 2.605274 18 H s
Vector 375 Occ=0.000000D+00 E= 3.577976D+00
MO Center= 5.0D-02, -5.3D-01, 7.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.914913 7 C s 213 -5.319790 8 N s
158 4.051117 6 N pz 242 4.005325 9 C s
126 -3.447869 5 C s 416 -3.379708 15 O s
185 2.617423 7 C px 43 2.430654 2 N s
387 2.384417 14 N s 300 2.345847 11 N s
Vector 376 Occ=0.000000D+00 E= 3.580673D+00
MO Center= -8.5D-02, -8.6D-02, -1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.662738 10 O s 304 -3.636186 11 N s
97 -3.485527 4 N s 159 3.139578 6 N s
187 -3.137335 7 C pz 243 -2.983725 9 C px
496 2.784836 20 H s 516 -2.725778 22 H s
188 2.677289 7 C s 219 2.605736 8 N py
Vector 377 Occ=0.000000D+00 E= 3.612415D+00
MO Center= -5.6D-01, -4.4D-01, -8.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.461176 5 C s 213 -5.242773 8 N s
217 -4.082900 8 N s 156 -3.095100 6 N px
242 2.974362 9 C s 245 2.758218 9 C pz
187 -2.712529 7 C pz 130 2.560494 5 C s
516 2.355958 22 H s 122 -2.245939 5 C s
Vector 378 Occ=0.000000D+00 E= 3.644829D+00
MO Center= -4.0D-01, -3.7D-01, -6.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.945310 14 N s 159 -5.189027 6 N s
304 2.921424 11 N s 188 -2.723313 7 C s
155 -2.542209 6 N s 185 2.309641 7 C px
157 -2.179166 6 N py 156 1.957043 6 N px
516 -1.935098 22 H s 240 1.850665 9 C py
Vector 379 Occ=0.000000D+00 E= 3.667922D+00
MO Center= -3.0D-01, -4.3D-01, -4.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.385531 7 C s 213 -3.010613 8 N s
185 2.463866 7 C px 159 -2.426605 6 N s
516 2.232054 22 H s 130 2.179075 5 C s
476 -2.046218 18 H s 214 -1.922807 8 N px
242 1.916378 9 C s 246 1.892217 9 C s
Vector 380 Occ=0.000000D+00 E= 3.672682D+00
MO Center= -6.0D-01, -7.2D-01, -3.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.783400 5 C s 304 -4.315193 11 N s
186 -3.959815 7 C py 188 -3.697318 7 C s
217 3.611795 8 N s 506 -3.522228 21 H s
486 3.380752 19 H s 215 -2.629098 8 N py
190 -2.564143 7 C py 128 2.535536 5 C py
Vector 381 Occ=0.000000D+00 E= 3.712479D+00
MO Center= -1.9D-01, -4.5D-01, -9.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.557763 7 C s 391 4.548105 14 N s
275 2.603244 10 O s 304 2.523795 11 N s
496 2.457729 20 H s 187 -2.388777 7 C pz
217 -2.376386 8 N s 185 2.331031 7 C px
526 -2.333269 23 H s 155 -2.186003 6 N s
Vector 382 Occ=0.000000D+00 E= 3.736079D+00
MO Center= -2.1D-01, -3.2D-01, -8.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.534389 7 C s 242 -4.256655 9 C s
275 3.702586 10 O s 215 3.089743 8 N py
101 -2.543236 4 N s 128 2.363799 5 C py
216 -2.098547 8 N pz 244 -2.034193 9 C py
158 1.945545 6 N pz 486 1.789426 19 H s
Vector 383 Occ=0.000000D+00 E= 3.766629D+00
MO Center= -3.1D-01, -1.8D-01, -5.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.185116 9 C s 184 3.102800 7 C s
130 -2.994892 5 C s 43 2.944504 2 N s
188 2.792950 7 C s 246 2.601798 9 C s
158 2.521118 6 N pz 156 2.419908 6 N px
101 -2.093334 4 N s 103 -2.005362 4 N py
Vector 384 Occ=0.000000D+00 E= 3.789581D+00
MO Center= 6.8D-01, 9.2D-01, 1.3D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 10.176794 11 N s 126 4.939525 5 C s
217 -3.860160 8 N s 130 -3.328772 5 C s
43 -3.276023 2 N s 333 -2.727872 12 O s
72 2.604321 3 O s 362 -2.445652 13 O s
391 2.191819 14 N s 39 2.081151 2 N s
Vector 385 Occ=0.000000D+00 E= 3.817401D+00
MO Center= 1.0D-01, -1.1D+00, -2.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.609475 9 C s 130 3.338003 5 C s
217 -2.910349 8 N s 387 -2.383083 14 N s
275 2.246773 10 O s 271 -2.068117 10 O s
416 1.758745 15 O s 155 -1.726751 6 N s
420 -1.725854 15 O s 304 1.659727 11 N s
Vector 386 Occ=0.000000D+00 E= 3.830766D+00
MO Center= -3.5D-01, -6.5D-01, 2.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.358159 8 N s 304 -4.601573 11 N s
496 3.277789 20 H s 242 -3.121636 9 C s
187 -3.095252 7 C pz 130 2.963984 5 C s
506 -2.705434 21 H s 43 2.660934 2 N s
191 -2.620286 7 C pz 101 -2.462484 4 N s
Vector 387 Occ=0.000000D+00 E= 3.860711D+00
MO Center= -7.3D-01, -2.2D-02, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.876857 11 N s 43 -3.436799 2 N s
217 -3.254134 8 N s 101 3.062131 4 N s
158 -2.824163 6 N pz 362 -2.477692 13 O s
333 -2.362788 12 O s 391 2.350702 14 N s
300 -1.897470 11 N s 218 1.772088 8 N px
Vector 388 Occ=0.000000D+00 E= 3.876783D+00
MO Center= 2.2D-01, 1.6D-01, 6.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.403707 2 N s 188 -3.026676 7 C s
101 -2.677100 4 N s 184 2.335466 7 C s
304 -2.143758 11 N s 162 1.746726 6 N pz
103 -1.680097 4 N py 275 1.615643 10 O s
10 -1.513453 1 O s 132 1.504207 5 C py
Vector 389 Occ=0.000000D+00 E= 3.919978D+00
MO Center= -1.2D-01, -2.0D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.753865 7 C s 391 -5.235322 14 N s
275 -3.226236 10 O s 246 -3.078867 9 C s
155 3.024701 6 N s 101 -2.825608 4 N s
97 2.343925 4 N s 159 2.218426 6 N s
160 2.106771 6 N px 271 1.865620 10 O s
Vector 390 Occ=0.000000D+00 E= 3.953918D+00
MO Center= -1.9D-01, -2.9D-01, -4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.642292 9 C s 246 1.941314 9 C s
300 -1.888317 11 N s 213 1.864623 8 N s
271 -1.691871 10 O s 97 1.489914 4 N s
186 -1.361757 7 C py 159 -1.323175 6 N s
126 -1.314321 5 C s 43 -1.144875 2 N s
Vector 391 Occ=0.000000D+00 E= 3.975937D+00
MO Center= 2.3D-01, 3.7D-01, -1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.981454 7 C s 242 -4.288002 9 C s
391 -3.691838 14 N s 184 3.373002 7 C s
275 3.141097 10 O s 155 2.899889 6 N s
304 -2.447366 11 N s 43 2.053157 2 N s
126 2.058888 5 C s 220 -1.849039 8 N pz
Vector 392 Occ=0.000000D+00 E= 3.987285D+00
MO Center= -2.9D-01, -1.4D-01, -4.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.781960 6 N s 391 -5.850702 14 N s
213 -4.283166 8 N s 101 -2.544147 4 N s
246 2.511277 9 C s 43 1.813777 2 N s
393 -1.676375 14 N py 275 1.616656 10 O s
242 -1.607173 9 C s 162 -1.596389 6 N pz
Vector 393 Occ=0.000000D+00 E= 3.991452D+00
MO Center= 6.2D-01, -6.3D-02, 5.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.013183 14 N s 130 -4.189971 5 C s
43 4.153010 2 N s 242 -3.045483 9 C s
159 -2.299944 6 N s 160 -2.208903 6 N px
467 -2.083022 17 H s 304 -2.008573 11 N s
97 1.890146 4 N s 127 1.759637 5 C px
Vector 394 Occ=0.000000D+00 E= 4.007872D+00
MO Center= 3.5D-02, -3.9D-02, -1.4D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.432271 7 C s 244 -2.232892 9 C py
246 -1.946907 9 C s 516 1.720827 22 H s
526 -1.541999 23 H s 219 1.442565 8 N py
220 -1.428508 8 N pz 467 1.430274 17 H s
245 1.328810 9 C pz 213 1.254719 8 N s
Vector 395 Occ=0.000000D+00 E= 4.020230D+00
MO Center= -2.3D-01, -5.8D-01, -5.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 5.301261 11 N s 391 4.412251 14 N s
217 -4.041559 8 N s 130 -3.475487 5 C s
159 -2.859613 6 N s 219 -2.664584 8 N py
213 1.840153 8 N s 467 1.418450 17 H s
160 -1.363285 6 N px 68 -1.327022 3 O s
Vector 396 Occ=0.000000D+00 E= 4.046254D+00
MO Center= -4.5D-01, -7.7D-01, -6.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.757747 7 C s 244 -2.225251 9 C py
159 -2.196736 6 N s 97 2.122646 4 N s
184 2.029929 7 C s 43 -1.882495 2 N s
219 1.797190 8 N py 161 1.712792 6 N py
391 1.699079 14 N s 217 -1.669006 8 N s
Vector 397 Occ=0.000000D+00 E= 4.060809D+00
MO Center= -1.7D-01, 1.0D-01, -1.6D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 5.053053 11 N s 242 3.327023 9 C s
246 3.228903 9 C s 219 -3.031737 8 N py
217 -2.559717 8 N s 275 -2.324334 10 O s
160 2.053872 6 N px 188 -1.710223 7 C s
155 -1.689437 6 N s 306 -1.501094 11 N py
Vector 398 Occ=0.000000D+00 E= 4.088310D+00
MO Center= 1.5D-02, -1.6D-01, 5.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 4.142416 14 N s 160 -2.442139 6 N px
188 -2.435107 7 C s 213 -2.317912 8 N s
161 1.974680 6 N py 159 -1.830137 6 N s
271 1.522860 10 O s 97 1.468056 4 N s
180 -1.093217 7 C s 467 1.048679 17 H s
Vector 399 Occ=0.000000D+00 E= 4.093602D+00
MO Center= -1.0D+00, -9.2D-01, -4.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -7.754469 14 N s 130 7.176603 5 C s
184 -5.374251 7 C s 159 4.790202 6 N s
188 -4.217600 7 C s 162 -3.361045 6 N pz
213 2.578777 8 N s 161 -2.503666 6 N py
126 2.210827 5 C s 387 -1.943003 14 N s
Vector 400 Occ=0.000000D+00 E= 4.129871D+00
MO Center= -6.8D-01, -6.9D-01, -5.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.382630 11 N s 188 -7.402351 7 C s
217 -4.806219 8 N s 130 4.467278 5 C s
159 3.085776 6 N s 219 -2.919690 8 N py
187 -2.131484 7 C pz 97 -1.736878 4 N s
189 -1.743680 7 C px 128 1.622315 5 C py
Vector 401 Occ=0.000000D+00 E= 4.139172D+00
MO Center= 1.5D-01, -2.2D-01, 3.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.506288 4 N s 159 4.339159 6 N s
242 -3.479480 9 C s 391 -3.391055 14 N s
126 -2.860358 5 C s 128 -2.220043 5 C py
217 1.983996 8 N s 162 -1.794945 6 N pz
130 -1.677672 5 C s 445 1.458828 16 O s
Vector 402 Occ=0.000000D+00 E= 4.157297D+00
MO Center= -2.2D-01, -6.4D-02, -8.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.615210 6 N s 391 -4.158685 14 N s
43 -2.347445 2 N s 188 -2.248880 7 C s
184 -2.082172 7 C s 300 -2.010855 11 N s
243 -1.856714 9 C px 101 1.833986 4 N s
97 -1.515063 4 N s 275 1.290610 10 O s
Vector 403 Occ=0.000000D+00 E= 4.161950D+00
MO Center= -1.9D-01, -4.4D-01, 1.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.761469 2 N s 217 -3.425938 8 N s
304 2.361859 11 N s 159 2.244259 6 N s
39 -2.122714 2 N s 127 1.874805 5 C px
188 -1.818657 7 C s 99 1.695156 4 N py
184 1.487559 7 C s 190 -1.375919 7 C py
Vector 404 Occ=0.000000D+00 E= 4.178862D+00
MO Center= 9.4D-02, -3.7D-01, -2.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 6.711674 14 N s 43 6.240981 2 N s
159 -5.831473 6 N s 304 -5.355187 11 N s
130 -4.934092 5 C s 242 2.854611 9 C s
217 2.634392 8 N s 160 -2.262035 6 N px
162 2.212798 6 N pz 155 2.151481 6 N s
Vector 405 Occ=0.000000D+00 E= 4.200464D+00
MO Center= 1.1D-01, 6.0D-02, -4.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.671057 7 C s 304 -2.706197 11 N s
159 -2.571562 6 N s 242 1.925606 9 C s
130 -1.854746 5 C s 97 1.743402 4 N s
128 -1.720569 5 C py 43 1.686236 2 N s
184 1.538675 7 C s 155 -1.331898 6 N s
Vector 406 Occ=0.000000D+00 E= 4.207390D+00
MO Center= -6.5D-01, -4.9D-01, -5.8D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.346415 5 C s 188 -2.984061 7 C s
217 2.907496 8 N s 242 1.715717 9 C s
43 -1.705658 2 N s 246 1.594071 9 C s
187 1.579300 7 C pz 129 1.549432 5 C pz
244 1.554761 9 C py 184 -1.462436 7 C s
Vector 407 Occ=0.000000D+00 E= 4.253794D+00
MO Center= -6.4D-01, -3.7D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.465539 5 C s 43 -4.081686 2 N s
188 -3.746832 7 C s 242 3.642754 9 C s
126 3.600423 5 C s 217 3.264367 8 N s
184 -2.879557 7 C s 97 -2.405803 4 N s
477 -1.910924 18 H s 304 -1.719644 11 N s
Vector 408 Occ=0.000000D+00 E= 4.271279D+00
MO Center= 1.1D-02, 4.2D-02, -6.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.898824 5 C s 391 -3.431640 14 N s
271 3.142301 10 O s 155 -3.006071 6 N s
246 2.533724 9 C s 184 2.308651 7 C s
537 -2.290935 24 H s 242 -2.267059 9 C s
130 2.213713 5 C s 101 -1.956107 4 N s
Vector 409 Occ=0.000000D+00 E= 4.325939D+00
MO Center= 4.0D-01, -1.7D-02, -3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.671967 5 C s 184 -4.182237 7 C s
188 -4.109185 7 C s 101 -3.973461 4 N s
213 3.548976 8 N s 242 -3.282618 9 C s
97 -3.163947 4 N s 467 2.367393 17 H s
126 2.100910 5 C s 155 1.997324 6 N s
Vector 410 Occ=0.000000D+00 E= 4.330502D+00
MO Center= 1.0D+00, 1.1D+00, 1.5D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 2.408923 11 N s 188 -2.366207 7 C s
126 2.186489 5 C s 10 -1.901062 1 O s
246 -1.724156 9 C s 97 -1.599525 4 N s
130 1.584319 5 C s 14 -1.552580 1 O s
68 1.497138 3 O s 13 1.409846 1 O pz
Vector 411 Occ=0.000000D+00 E= 4.355038D+00
MO Center= 6.1D-01, -2.1D-03, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.382692 5 C s 155 -5.196415 6 N s
130 3.921265 5 C s 242 3.669619 9 C s
97 -3.445302 4 N s 271 -3.126857 10 O s
304 2.856713 11 N s 101 -2.254035 4 N s
246 -2.134447 9 C s 184 1.807711 7 C s
Vector 412 Occ=0.000000D+00 E= 4.366254D+00
MO Center= -1.2D+00, 9.2D-01, -8.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.351274 9 C s 43 1.887649 2 N s
391 1.891948 14 N s 307 -1.860036 11 N pz
362 -1.860569 13 O s 130 -1.812441 5 C s
333 1.790524 12 O s 305 1.546843 11 N px
358 -1.491171 13 O s 220 1.406473 8 N pz
Vector 413 Occ=0.000000D+00 E= 4.375287D+00
MO Center= 2.5D-01, -1.8D+00, -6.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.442931 7 C s 213 -3.117474 8 N s
101 -2.622452 4 N s 130 -2.522482 5 C s
242 1.896519 9 C s 184 1.808807 7 C s
394 -1.740641 14 N pz 449 1.705376 16 O s
271 -1.487687 10 O s 420 -1.457273 15 O s
Vector 414 Occ=0.000000D+00 E= 4.394341D+00
MO Center= -2.1D-01, -6.2D-01, -1.5D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.930668 8 N s 184 4.787532 7 C s
246 4.369865 9 C s 159 3.141283 6 N s
242 2.931048 9 C s 155 -2.409561 6 N s
304 -2.352413 11 N s 101 -1.803449 4 N s
391 -1.780301 14 N s 527 -1.734360 23 H s
Vector 415 Occ=0.000000D+00 E= 4.440793D+00
MO Center= -1.8D-01, -2.3D-01, -4.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.152741 7 C s 130 -3.351332 5 C s
101 -2.170860 4 N s 180 2.078732 7 C s
39 2.058901 2 N s 184 -2.051454 7 C s
362 -1.808505 13 O s 246 -1.683468 9 C s
158 1.660650 6 N pz 506 -1.666365 21 H s
Vector 416 Occ=0.000000D+00 E= 4.555845D+00
MO Center= -1.8D-01, -4.6D-01, -5.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.745485 5 C s 304 -3.542331 11 N s
101 3.352607 4 N s 217 2.873852 8 N s
246 -2.790410 9 C s 126 -2.376058 5 C s
122 1.825846 5 C s 145 1.557863 5 C dzz
333 1.500812 12 O s 466 1.470378 17 H s
Vector 417 Occ=0.000000D+00 E= 4.644935D+00
MO Center= -7.0D-01, -7.0D-01, -5.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.059445 7 C s 188 -3.444302 7 C s
180 -3.042919 7 C s 185 2.157130 7 C px
201 -2.164493 7 C dyy 391 2.127580 14 N s
159 -2.052373 6 N s 213 -1.965584 8 N s
198 -1.933413 7 C dxx 203 -1.885736 7 C dzz
Vector 418 Occ=0.000000D+00 E= 4.668926D+00
MO Center= 3.9D-01, -2.3D+00, -2.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.204598 6 N s 391 -5.088212 14 N s
387 4.233517 14 N s 393 -1.544655 14 N py
217 -1.376635 8 N s 188 -1.230833 7 C s
402 -1.208456 14 N dxy 157 1.176776 6 N py
403 1.104648 14 N dxz 416 -1.058429 15 O s
Vector 419 Occ=0.000000D+00 E= 4.679196D+00
MO Center= -3.1D-01, 1.2D+00, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.459520 8 N s 300 3.200517 11 N s
39 3.149356 2 N s 304 -2.933229 11 N s
43 -2.751619 2 N s 159 -2.423690 6 N s
391 2.016735 14 N s 101 1.983386 4 N s
97 -1.572554 4 N s 316 -1.271556 11 N dxz
Vector 420 Occ=0.000000D+00 E= 4.696563D+00
MO Center= -5.5D-02, 1.3D+00, 5.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.281916 8 N s 43 3.794938 2 N s
101 -3.556946 4 N s 304 -3.392622 11 N s
39 -3.229804 2 N s 300 2.653286 11 N s
184 -2.574046 7 C s 97 1.370543 4 N s
159 1.252719 6 N s 242 -1.201642 9 C s
Vector 421 Occ=0.000000D+00 E= 4.726983D+00
MO Center= 6.4D-01, 7.1D-01, 1.1D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.894236 7 C s 217 -2.572606 8 N s
130 1.942471 5 C s 101 -1.779067 4 N s
159 1.766347 6 N s 126 1.650279 5 C s
304 1.579889 11 N s 128 1.277183 5 C py
180 -1.274632 7 C s 275 1.252123 10 O s
Vector 422 Occ=0.000000D+00 E= 4.763793D+00
MO Center= -2.3D-01, -1.1D+00, -3.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -4.762385 9 C s 213 4.442604 8 N s
184 -3.849060 7 C s 245 -1.922524 9 C pz
130 1.622911 5 C s 271 1.604321 10 O s
185 -1.465883 7 C px 304 -1.402137 11 N s
97 -1.342842 4 N s 155 1.317094 6 N s
Vector 423 Occ=0.000000D+00 E= 4.790814D+00
MO Center= 5.2D-02, -9.5D-01, -4.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.593368 7 C s 217 -1.899286 8 N s
159 -1.726547 6 N s 180 -1.689657 7 C s
304 1.437657 11 N s 185 1.355533 7 C px
213 -1.190660 8 N s 467 1.159041 17 H s
201 -1.060475 7 C dyy 387 1.035270 14 N s
Vector 424 Occ=0.000000D+00 E= 4.792863D+00
MO Center= -9.0D-01, 7.3D-01, -4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.043258 5 C s 184 -3.299972 7 C s
101 -2.682990 4 N s 188 -2.645480 7 C s
130 2.525973 5 C s 97 -1.677864 4 N s
242 1.225249 9 C s 186 -1.209937 7 C py
309 1.148660 11 N dxy 246 1.138494 9 C s
Vector 425 Occ=0.000000D+00 E= 4.801217D+00
MO Center= 1.1D-01, -2.4D-02, 3.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.781333 7 C s 159 3.906457 6 N s
188 3.676886 7 C s 391 -2.783012 14 N s
126 -2.308314 5 C s 213 -2.284728 8 N s
155 -2.181846 6 N s 242 -1.468287 9 C s
43 -1.410435 2 N s 271 1.198238 10 O s
Vector 426 Occ=0.000000D+00 E= 4.829773D+00
MO Center= 1.8D-01, 9.6D-01, 7.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.169499 5 C s 184 -3.757303 7 C s
217 3.603965 8 N s 97 -2.957361 4 N s
101 -2.467946 4 N s 39 1.873047 2 N s
188 -1.657982 7 C s 130 1.598995 5 C s
98 1.194807 4 N px 271 -1.177846 10 O s
Vector 427 Occ=0.000000D+00 E= 4.914070D+00
MO Center= 1.1D+00, 1.4D+00, 1.8D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.342018 5 C s 130 -1.283071 5 C s
57 -1.092749 2 N dyz 242 -1.093686 9 C s
14 -1.079688 1 O s 97 -1.067006 4 N s
72 1.012339 3 O s 275 0.963785 10 O s
122 -0.868141 5 C s 54 0.862119 2 N dxy
Vector 428 Occ=0.000000D+00 E= 4.949831D+00
MO Center= 3.6D-01, -3.2D-01, 1.2D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.058294 4 N s 188 2.445500 7 C s
217 -2.225497 8 N s 39 -1.985717 2 N s
132 -1.688742 5 C py 126 -1.515955 5 C s
130 -1.407891 5 C s 72 -1.351524 3 O s
131 1.351071 5 C px 488 -1.315762 19 H s
Vector 429 Occ=0.000000D+00 E= 4.970200D+00
MO Center= -5.5D-01, -4.6D-01, -1.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.806626 7 C s 126 3.604150 5 C s
184 -3.385273 7 C s 217 -2.908674 8 N s
130 -2.523151 5 C s 155 2.310592 6 N s
449 -2.148660 16 O s 246 -1.828224 9 C s
97 -1.733011 4 N s 189 1.599041 7 C px
Vector 430 Occ=0.000000D+00 E= 4.975020D+00
MO Center= -4.7D-01, 1.3D-02, -3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.285207 8 N s 101 1.898657 4 N s
97 1.743938 4 N s 217 1.664131 8 N s
39 -1.570892 2 N s 246 -1.509187 9 C s
300 -1.392903 11 N s 362 -1.344598 13 O s
126 -1.335698 5 C s 57 -1.075900 2 N dyz
Vector 431 Occ=0.000000D+00 E= 4.982991D+00
MO Center= -5.6D-01, -2.9D-01, -2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.706253 6 N s 391 -3.041499 14 N s
188 -2.330593 7 C s 97 2.105204 4 N s
362 1.730191 13 O s 246 1.595486 9 C s
126 -1.562436 5 C s 304 -1.529454 11 N s
155 1.343100 6 N s 184 1.341809 7 C s
Vector 432 Occ=0.000000D+00 E= 4.994726D+00
MO Center= -7.7D-01, -8.6D-02, -3.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.349555 8 N s 126 3.324790 5 C s
188 -3.009055 7 C s 184 -2.930306 7 C s
97 -2.863271 4 N s 190 -2.607672 7 C py
213 2.494756 8 N s 242 -2.170340 9 C s
391 2.100040 14 N s 300 -1.824033 11 N s
Vector 433 Occ=0.000000D+00 E= 5.000418D+00
MO Center= 5.1D-01, -1.8D+00, 1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.137785 7 C s 159 -3.147064 6 N s
184 2.925268 7 C s 130 -2.231015 5 C s
242 1.628608 9 C s 189 1.568641 7 C px
246 -1.501320 9 C s 387 1.496632 14 N s
155 -1.450055 6 N s 213 -1.369823 8 N s
Vector 434 Occ=0.000000D+00 E= 5.011774D+00
MO Center= -9.3D-03, 2.5D-01, 1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.028165 6 N s 304 1.685051 11 N s
188 -1.616889 7 C s 387 -1.525244 14 N s
420 -1.398146 15 O s 126 -1.381057 5 C s
184 1.375087 7 C s 72 1.319424 3 O s
394 -1.250000 14 N pz 101 -1.220432 4 N s
Vector 435 Occ=0.000000D+00 E= 5.015623D+00
MO Center= 7.7D-01, 9.5D-01, 1.2D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -2.822134 8 N s 101 2.713197 4 N s
159 2.420713 6 N s 14 -2.139249 1 O s
304 2.099475 11 N s 46 1.611344 2 N pz
42 1.383460 2 N pz 99 1.291755 4 N py
43 -1.246149 2 N s 57 -1.114603 2 N dyz
Vector 436 Occ=0.000000D+00 E= 5.024129D+00
MO Center= 1.4D-01, 1.7D-01, -8.6D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.304924 5 C s 159 -1.948652 6 N s
387 1.958324 14 N s 420 1.896835 15 O s
155 -1.412175 6 N s 43 1.335625 2 N s
213 1.337128 8 N s 101 -1.175389 4 N s
394 1.151500 14 N pz 242 1.050289 9 C s
Vector 437 Occ=0.000000D+00 E= 5.034251D+00
MO Center= 2.1D-01, 3.6D-01, 4.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.092632 5 C s 188 -3.310576 7 C s
217 2.874821 8 N s 133 -1.596790 5 C pz
304 -1.591844 11 N s 159 -1.553378 6 N s
97 -1.507290 4 N s 43 -1.422152 2 N s
45 1.334746 2 N py 126 1.238806 5 C s
Vector 438 Occ=0.000000D+00 E= 5.036273D+00
MO Center= 4.0D-01, -1.1D+00, 4.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.597056 14 N s 420 -2.345249 15 O s
394 -2.017325 14 N pz 159 -1.792039 6 N s
101 1.727182 4 N s 126 -1.438291 5 C s
43 1.394701 2 N s 97 1.291029 4 N s
188 -1.247876 7 C s 14 -1.232206 1 O s
Vector 439 Occ=0.000000D+00 E= 5.054831D+00
MO Center= 3.7D-02, 5.4D-01, 5.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.859719 4 N s 130 -3.445607 5 C s
184 3.213623 7 C s 188 2.645065 7 C s
133 1.716592 5 C pz 126 -1.596643 5 C s
449 -1.498121 16 O s 215 1.419615 8 N py
333 -1.231339 12 O s 300 -1.202926 11 N s
Vector 440 Occ=0.000000D+00 E= 5.061587D+00
MO Center= 1.4D-01, -7.6D-01, 3.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.272129 6 N s 130 2.414564 5 C s
188 -2.357983 7 C s 449 -2.097035 16 O s
101 -2.070774 4 N s 387 -1.988045 14 N s
392 1.915967 14 N px 132 1.882694 5 C py
478 -1.427530 18 H s 131 -1.418941 5 C px
Vector 441 Occ=0.000000D+00 E= 5.069423D+00
MO Center= -1.1D+00, 6.8D-01, -3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.143290 5 C s 184 -3.176697 7 C s
242 3.127085 9 C s 333 2.717991 12 O s
43 2.179313 2 N s 307 -2.112710 11 N pz
101 -2.045061 4 N s 188 1.978289 7 C s
161 -1.949653 6 N py 305 1.948630 11 N px
Vector 442 Occ=0.000000D+00 E= 5.076761D+00
MO Center= -7.9D-01, 5.3D-01, -9.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.631635 14 N s 130 -2.290235 5 C s
159 -2.265760 6 N s 275 -2.162528 10 O s
97 -1.949380 4 N s 333 -1.884980 12 O s
306 -1.843142 11 N py 218 1.816072 8 N px
304 1.660520 11 N s 362 1.597208 13 O s
Vector 443 Occ=0.000000D+00 E= 5.090217D+00
MO Center= -5.7D-01, 9.3D-01, -4.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 4.500774 14 N s 130 -3.886022 5 C s
159 -3.680670 6 N s 126 3.395424 5 C s
304 2.722818 11 N s 97 -2.670849 4 N s
188 2.375791 7 C s 362 -2.386343 13 O s
217 2.124869 8 N s 300 -2.006063 11 N s
Vector 444 Occ=0.000000D+00 E= 5.106908D+00
MO Center= -4.5D-01, -4.9D-01, -6.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.082825 6 N s 43 2.926728 2 N s
188 2.346330 7 C s 101 -1.998246 4 N s
213 1.740109 8 N s 304 -1.708308 11 N s
184 1.566138 7 C s 97 1.359555 4 N s
242 -1.311122 9 C s 333 1.300731 12 O s
Vector 445 Occ=0.000000D+00 E= 5.124266D+00
MO Center= 3.1D-01, -4.8D-01, 5.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.460037 8 N s 159 -3.574456 6 N s
101 -3.260565 4 N s 188 -2.421137 7 C s
155 -2.186053 6 N s 130 2.028694 5 C s
43 1.979279 2 N s 126 1.809976 5 C s
387 1.736946 14 N s 300 -1.639361 11 N s
Vector 446 Occ=0.000000D+00 E= 5.144032D+00
MO Center= -6.4D-01, -9.8D-02, -7.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.653886 8 N s 126 -2.780446 5 C s
188 -2.762590 7 C s 155 2.341983 6 N s
130 2.297235 5 C s 391 2.275022 14 N s
213 -2.094575 8 N s 306 1.997880 11 N py
97 1.953393 4 N s 242 1.365514 9 C s
Vector 447 Occ=0.000000D+00 E= 5.173208D+00
MO Center= -1.5D-01, -1.0D+00, -6.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -2.755915 5 C s 97 2.648905 4 N s
420 2.424759 15 O s 213 -2.232529 8 N s
188 -2.168614 7 C s 184 1.912681 7 C s
394 1.737464 14 N pz 300 1.705645 11 N s
101 1.674923 4 N s 130 1.650251 5 C s
Vector 448 Occ=0.000000D+00 E= 5.185684D+00
MO Center= -3.8D-01, -4.4D-02, -7.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.466881 6 N s 242 -4.289614 9 C s
126 -3.052421 5 C s 246 -2.781958 9 C s
101 2.747934 4 N s 304 -2.216486 11 N s
271 2.173964 10 O s 245 -1.860400 9 C pz
43 -1.769119 2 N s 391 -1.742964 14 N s
Vector 449 Occ=0.000000D+00 E= 5.212011D+00
MO Center= 2.0D-01, -1.0D-01, 5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.629397 5 C s 159 -2.519552 6 N s
391 1.959945 14 N s 122 -1.377022 5 C s
130 1.200436 5 C s 188 -1.170829 7 C s
467 1.105326 17 H s 143 -1.082907 5 C dyy
10 0.979171 1 O s 39 -0.925933 2 N s
Vector 450 Occ=0.000000D+00 E= 5.226300D+00
MO Center= 9.2D-02, -2.4D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 3.522551 11 N s 155 2.491278 6 N s
246 2.357307 9 C s 130 -1.986464 5 C s
184 -1.790042 7 C s 97 -1.710927 4 N s
300 -1.613836 11 N s 466 -1.526589 17 H s
387 -1.425615 14 N s 213 1.251306 8 N s
Vector 451 Occ=0.000000D+00 E= 5.246436D+00
MO Center= -6.3D-02, -7.3D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.712014 4 N s 97 2.478603 4 N s
242 2.377601 9 C s 188 1.882036 7 C s
43 1.711931 2 N s 217 -1.691664 8 N s
387 1.362532 14 N s 174 1.177035 6 N dzz
213 1.152644 8 N s 155 -1.090260 6 N s
Vector 452 Occ=0.000000D+00 E= 5.256641D+00
MO Center= -3.8D-02, -3.3D-01, -1.8D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.203769 6 N s 159 -4.605502 6 N s
391 4.153225 14 N s 217 -3.633546 8 N s
304 2.800082 11 N s 387 -2.697035 14 N s
188 2.004745 7 C s 39 -1.952470 2 N s
213 1.921224 8 N s 246 -1.892008 9 C s
Vector 453 Occ=0.000000D+00 E= 5.290878D+00
MO Center= 1.9D-01, 3.8D-01, 5.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.556307 4 N s 217 -3.882896 8 N s
188 3.322843 7 C s 159 -2.727729 6 N s
184 2.646003 7 C s 43 2.243608 2 N s
391 -1.457046 14 N s 112 1.393667 4 N dxy
161 -1.350628 6 N py 39 -1.309186 2 N s
Vector 454 Occ=0.000000D+00 E= 5.303863D+00
MO Center= 2.5D-01, 6.2D-02, 6.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.571954 4 N s 159 -3.062957 6 N s
43 -2.827208 2 N s 188 2.536592 7 C s
130 -2.218579 5 C s 39 2.048919 2 N s
99 -1.969009 4 N py 217 -1.969236 8 N s
184 1.867799 7 C s 391 1.705342 14 N s
Vector 455 Occ=0.000000D+00 E= 5.333865D+00
MO Center= 3.9D-02, -1.4D+00, -1.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 5.060667 14 N s 391 -4.783249 14 N s
159 3.777849 6 N s 155 -2.934875 6 N s
300 -1.952090 11 N s 157 1.761288 6 N py
393 -1.701405 14 N py 97 -1.672469 4 N s
213 1.662434 8 N s 389 1.443318 14 N py
Vector 456 Occ=0.000000D+00 E= 5.340737D+00
MO Center= -5.8D-01, 3.9D-01, -6.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.549931 11 N s 300 -4.010587 11 N s
213 3.201473 8 N s 217 -3.186316 8 N s
97 -2.352550 4 N s 188 -2.098330 7 C s
387 -2.006623 14 N s 242 1.745219 9 C s
306 -1.747960 11 N py 246 1.418238 9 C s
Vector 457 Occ=0.000000D+00 E= 5.365135D+00
MO Center= -2.9D-01, 5.9D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.895632 6 N s 217 -2.835633 8 N s
300 -2.507877 11 N s 275 2.281181 10 O s
39 -1.708145 2 N s 215 1.625863 8 N py
391 -1.481177 14 N s 155 -1.416139 6 N s
57 -1.396518 2 N dyz 97 1.343463 4 N s
Vector 458 Occ=0.000000D+00 E= 5.383020D+00
MO Center= 4.0D-01, -4.8D-03, 2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.543829 6 N s 43 2.491154 2 N s
246 2.326305 9 C s 101 -2.121143 4 N s
130 -2.065416 5 C s 115 1.451365 4 N dyz
271 -1.389336 10 O s 486 -1.369664 19 H s
161 1.261441 6 N py 215 1.169649 8 N py
Vector 459 Occ=0.000000D+00 E= 5.425540D+00
MO Center= 1.5D-01, -3.7D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.879589 4 N s 304 2.710050 11 N s
126 -2.628557 5 C s 184 1.982498 7 C s
300 -1.956792 11 N s 39 -1.547529 2 N s
101 1.484054 4 N s 217 -1.364674 8 N s
180 -1.242298 7 C s 405 1.231324 14 N dyz
Vector 460 Occ=0.000000D+00 E= 5.456919D+00
MO Center= 6.8D-01, -2.2D-01, 5.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.678214 2 N s 159 -2.548610 6 N s
391 2.337719 14 N s 97 -2.128894 4 N s
467 2.113259 17 H s 300 -2.013343 11 N s
101 -1.948197 4 N s 271 -1.898275 10 O s
217 1.484732 8 N s 130 1.372744 5 C s
Vector 461 Occ=0.000000D+00 E= 5.493653D+00
MO Center= 1.0D+00, 5.9D-01, 8.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.648776 4 N s 43 -3.603259 2 N s
159 -2.814390 6 N s 184 2.467311 7 C s
39 2.267343 2 N s 467 -2.260479 17 H s
271 2.030619 10 O s 126 -2.009338 5 C s
391 1.691979 14 N s 246 -1.526938 9 C s
Vector 462 Occ=0.000000D+00 E= 5.499720D+00
MO Center= -1.0D+00, 6.0D-01, -1.2D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 2.384737 11 N s 242 -1.933692 9 C s
316 -1.663931 11 N dxz 213 -1.496560 8 N s
387 -1.487600 14 N s 317 -1.246447 11 N dyy
304 -1.237771 11 N s 184 1.185107 7 C s
275 1.064493 10 O s 315 1.027125 11 N dxy
Vector 463 Occ=0.000000D+00 E= 5.534653D+00
MO Center= 6.7D-01, -3.3D-01, 7.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.975689 2 N s 387 -2.766938 14 N s
155 2.344032 6 N s 159 1.943732 6 N s
43 -1.768165 2 N s 126 -1.606734 5 C s
97 -1.569039 4 N s 403 -1.560683 14 N dxz
115 1.483808 4 N dyz 242 1.443062 9 C s
Vector 464 Occ=0.000000D+00 E= 5.559431D+00
MO Center= 5.3D-01, -3.5D-01, 5.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.708988 6 N s 97 3.604896 4 N s
188 1.970067 7 C s 217 -1.570323 8 N s
387 -1.496098 14 N s 403 -1.490260 14 N dxz
115 -1.421850 4 N dyz 130 1.406134 5 C s
466 -1.233419 17 H s 122 -1.223133 5 C s
Vector 465 Occ=0.000000D+00 E= 5.659940D+00
MO Center= 2.9D-01, 6.3D-01, -1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.642329 9 C s 213 -3.760714 8 N s
184 -2.638356 7 C s 188 -2.295414 7 C s
271 -2.249622 10 O s 246 2.094094 9 C s
300 2.099281 11 N s 180 1.623464 7 C s
101 -1.564251 4 N s 268 -1.403793 10 O px
Vector 466 Occ=0.000000D+00 E= 5.702141D+00
MO Center= -8.7D-01, -1.1D-01, -1.1D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 3.155074 14 N s 300 -2.960055 11 N s
242 2.828272 9 C s 213 2.392601 8 N s
304 -1.975887 11 N s 228 1.667589 8 N dxy
155 -1.641706 6 N s 229 -1.646001 8 N dxz
159 -1.625136 6 N s 231 -1.594261 8 N dyz
Vector 467 Occ=0.000000D+00 E= 5.741885D+00
MO Center= -2.9D-01, -1.1D+00, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 3.290164 14 N s 171 -2.815584 6 N dxz
126 -2.415262 5 C s 155 -2.391263 6 N s
97 1.752486 4 N s 170 -1.545020 6 N dxy
304 -1.474162 11 N s 300 1.466515 11 N s
159 1.441595 6 N s 383 -1.404993 14 N s
Vector 468 Occ=0.000000D+00 E= 5.812334D+00
MO Center= 1.8D-01, 9.1D-02, 1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.124185 14 N s 43 -1.862061 2 N s
188 -1.546253 7 C s 101 1.503061 4 N s
231 1.508286 8 N dyz 173 -1.334821 6 N dyz
467 -1.289534 17 H s 300 1.189968 11 N s
97 1.148311 4 N s 161 1.147229 6 N py
Vector 469 Occ=0.000000D+00 E= 5.846976D+00
MO Center= -2.7D-01, 2.3D-01, -2.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 1.912937 14 N s 231 -1.722055 8 N dyz
229 1.689362 8 N dxz 97 1.658360 4 N s
271 -1.460491 10 O s 155 -1.362774 6 N s
318 -1.344394 11 N dyz 228 1.191084 8 N dxy
126 1.142070 5 C s 315 1.057343 11 N dxy
Vector 470 Occ=0.000000D+00 E= 5.879851D+00
MO Center= -2.0D-01, -1.3D+00, 1.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 2.970116 6 N dyz 170 2.132870 6 N dxy
405 1.672537 14 N dyz 217 -1.505579 8 N s
184 -1.471015 7 C s 169 -1.329819 6 N dxx
167 -1.241529 6 N dyz 39 -1.202078 2 N s
180 1.200055 7 C s 203 1.169795 7 C dzz
Vector 471 Occ=0.000000D+00 E= 6.007381D+00
MO Center= 9.7D-01, 7.0D-01, -1.7D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.072989 7 C s 304 2.035655 11 N s
269 1.912604 10 O py 217 -1.750292 8 N s
536 -1.536653 24 H s 387 1.477822 14 N s
159 -1.466338 6 N s 244 1.236286 9 C py
265 -1.134278 10 O py 288 1.116342 10 O dyy
Vector 472 Occ=0.000000D+00 E= 6.349483D+00
MO Center= -5.2D-01, 6.7D-01, -6.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.662636 7 C s 184 1.432221 7 C s
155 1.380995 6 N s 213 1.329484 8 N s
159 -1.307689 6 N s 298 -1.309386 11 N py
356 -1.279319 13 O py 217 -1.272624 8 N s
318 1.160910 11 N dyz 296 -1.101662 11 N s
Vector 473 Occ=0.000000D+00 E= 6.359126D+00
MO Center= 4.4D-01, 1.4D+00, 1.6D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.736551 4 N s 9 1.625308 1 O pz
58 1.521436 2 N dzz 55 -1.456996 2 N dxz
39 -1.399040 2 N s 38 1.349794 2 N pz
35 1.330727 2 N s 14 -1.318415 1 O s
29 -1.176442 1 O dzz 304 -1.033175 11 N s
Vector 474 Occ=0.000000D+00 E= 6.368852D+00
MO Center= 1.2D+00, 1.2D+00, 1.4D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.355255 2 N py 66 1.325904 3 O py
38 -1.311057 2 N pz 72 -1.245427 3 O s
36 1.137636 2 N px 57 -1.119583 2 N dyz
101 1.068693 4 N s 83 -1.056243 3 O dxy
54 1.001948 2 N dxy 86 0.924695 3 O dyz
Vector 475 Occ=0.000000D+00 E= 6.373704D+00
MO Center= 4.4D-01, -2.0D+00, -1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 1.933676 14 N pz 420 1.581469 15 O s
415 1.456633 15 O pz 390 1.304242 14 N pz
405 -1.159319 14 N dyz 384 1.139031 14 N px
449 -1.092463 16 O s 435 1.063930 15 O dzz
434 1.043233 15 O dyz 445 -1.011697 16 O s
Vector 476 Occ=0.000000D+00 E= 6.384050D+00
MO Center= -1.7D+00, 1.1D+00, -5.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 1.682989 11 N pz 333 -1.574518 12 O s
345 1.570441 12 O dxz 297 -1.550789 11 N px
184 -1.445699 7 C s 316 -1.398647 11 N dxz
328 1.390756 12 O pz 326 -1.375603 12 O px
213 -1.072922 8 N s 303 1.065977 11 N pz
Vector 477 Occ=0.000000D+00 E= 6.407962D+00
MO Center= 2.8D-01, -1.2D+00, 1.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.118951 6 N s 403 -1.832549 14 N dxz
171 1.450106 6 N dxz 442 -1.308963 16 O px
406 -1.287153 14 N dzz 383 -1.260238 14 N s
159 -1.126176 6 N s 384 -1.115311 14 N px
401 -1.025928 14 N dxx 304 0.998507 11 N s
Vector 478 Occ=0.000000D+00 E= 6.716458D+00
MO Center= 1.2D+00, 2.0D+00, 1.9D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.077902 8 N s 126 0.948001 5 C s
78 -0.917660 3 O dxz 130 -0.829953 5 C s
19 0.674169 1 O dxy 101 -0.671681 4 N s
77 -0.657290 3 O dxy 184 -0.630813 7 C s
81 -0.580783 3 O dzz 43 0.533860 2 N s
Vector 479 Occ=0.000000D+00 E= 6.728308D+00
MO Center= -1.5D+00, 1.1D+00, -5.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.785967 5 C s 304 1.549198 11 N s
184 -1.287872 7 C s 338 0.941838 12 O dxy
341 0.847762 12 O dyz 101 -0.843257 4 N s
188 -0.846616 7 C s 271 -0.704264 10 O s
43 0.686994 2 N s 122 -0.677897 5 C s
Vector 480 Occ=0.000000D+00 E= 6.741105D+00
MO Center= 6.8D-01, -2.1D+00, 6.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.751884 7 C s 126 1.699479 5 C s
188 -1.450970 7 C s 97 -1.303286 4 N s
43 1.065545 2 N s 242 0.959790 9 C s
391 0.923110 14 N s 213 0.857572 8 N s
246 0.816966 9 C s 454 0.727325 16 O dxy
Vector 481 Occ=0.000000D+00 E= 6.765848D+00
MO Center= -4.8D-01, 1.9D+00, 2.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.056271 9 C s 217 -1.042833 8 N s
184 1.014434 7 C s 304 0.925660 11 N s
271 -0.845461 10 O s 188 -0.748474 7 C s
155 -0.722990 6 N s 19 0.700921 1 O dxy
101 -0.686315 4 N s 242 0.673291 9 C s
Vector 482 Occ=0.000000D+00 E= 6.768373D+00
MO Center= -2.7D-02, 1.6D+00, 1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.225853 8 N s 391 2.005227 14 N s
213 -1.313840 8 N s 188 1.283699 7 C s
101 -1.228276 4 N s 304 -1.228186 11 N s
159 -1.177026 6 N s 275 -1.106335 10 O s
126 -0.836789 5 C s 218 0.789373 8 N px
Vector 483 Occ=0.000000D+00 E= 6.785141D+00
MO Center= 6.0D-01, -2.7D+00, -4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.650657 7 C s 213 -1.079897 8 N s
155 -1.017909 6 N s 242 -0.872796 9 C s
130 0.865819 5 C s 246 -0.829018 9 C s
304 0.739599 11 N s 188 0.706924 7 C s
424 -0.672433 15 O dxx 159 0.660541 6 N s
Vector 484 Occ=0.000000D+00 E= 6.796372D+00
MO Center= 1.6D+00, 2.0D+00, 1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.197524 2 N s 159 -1.777014 6 N s
217 1.497666 8 N s 97 -1.438538 4 N s
304 -1.290780 11 N s 101 -1.224403 4 N s
103 -1.194119 4 N py 80 -1.125784 3 O dyz
42 -0.977026 2 N pz 78 0.970811 3 O dxz
Vector 485 Occ=0.000000D+00 E= 6.830709D+00
MO Center= 6.2D-01, 5.7D-01, 2.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.425670 5 C s 391 -2.081363 14 N s
217 -1.643048 8 N s 188 1.390152 7 C s
101 -1.222534 4 N s 304 1.045996 11 N s
19 0.960400 1 O dxy 160 0.951785 6 N px
68 -0.870002 3 O s 184 0.864835 7 C s
Vector 486 Occ=0.000000D+00 E= 6.851641D+00
MO Center= 2.6D-01, -1.9D+00, -1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.698106 7 C s 425 -1.305931 15 O dxy
180 -1.231112 7 C s 213 -1.108132 8 N s
185 1.053834 7 C px 126 0.967734 5 C s
445 -0.958213 16 O s 159 -0.952912 6 N s
43 0.929020 2 N s 242 -0.835193 9 C s
Vector 487 Occ=0.000000D+00 E= 6.864065D+00
MO Center= -2.0D+00, 1.2D+00, -3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 3.150374 11 N s 242 -2.108093 9 C s
126 1.774046 5 C s 184 -1.705393 7 C s
188 1.459826 7 C s 218 1.084405 8 N px
130 -1.037297 5 C s 358 1.001576 13 O s
101 -0.991249 4 N s 333 -0.983188 12 O s
Vector 488 Occ=0.000000D+00 E= 6.868887D+00
MO Center= 6.0D-01, -1.5D+00, -9.9D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.840141 5 C s 184 -2.035867 7 C s
242 1.686077 9 C s 43 1.529190 2 N s
97 -1.383039 4 N s 457 1.231873 16 O dyz
390 -1.212928 14 N pz 304 -1.107881 11 N s
159 -0.927846 6 N s 127 0.916118 5 C px
Vector 489 Occ=0.000000D+00 E= 6.884742D+00
MO Center= -8.8D-01, 1.1D+00, -1.3D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.502504 9 C s 213 -2.092821 8 N s
304 -1.856426 11 N s 368 -1.286087 13 O dxz
244 1.190874 9 C py 126 -1.110855 5 C s
238 -1.102358 9 C s 271 -1.096023 10 O s
303 1.077785 11 N pz 329 -1.037806 12 O s
Vector 490 Occ=0.000000D+00 E= 6.917088D+00
MO Center= 5.8D-01, -9.8D-01, 2.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 0.886524 8 N s 391 0.796921 14 N s
184 -0.619392 7 C s 242 -0.610782 9 C s
426 -0.603028 15 O dxz 453 -0.549555 16 O dxx
77 0.483907 3 O dxy 97 -0.458868 4 N s
101 0.448000 4 N s 246 -0.443966 9 C s
Vector 491 Occ=0.000000D+00 E= 6.925121D+00
MO Center= 3.7D-02, 1.7D+00, 9.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 1.609063 11 N s 43 -0.885390 2 N s
217 -0.754350 8 N s 271 -0.741008 10 O s
20 -0.721656 1 O dxz 77 0.658405 3 O dxy
367 -0.648001 13 O dxy 159 -0.635866 6 N s
362 -0.619606 13 O s 97 0.568980 4 N s
Vector 492 Occ=0.000000D+00 E= 6.928771D+00
MO Center= -5.3D-01, 1.4D-01, -1.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.703798 5 C s 184 -2.365739 7 C s
101 -1.435599 4 N s 43 1.262543 2 N s
97 -0.963740 4 N s 159 -0.795560 6 N s
129 -0.780522 5 C pz 188 -0.732755 7 C s
103 -0.724287 4 N py 180 0.727131 7 C s
Vector 493 Occ=0.000000D+00 E= 6.944710D+00
MO Center= 8.8D-01, -1.1D+00, -8.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.316759 7 C s 304 -1.240494 11 N s
246 -1.223789 9 C s 283 1.182344 10 O dyz
126 -1.171074 5 C s 101 1.044570 4 N s
391 -0.795196 14 N s 289 -0.762541 10 O dyz
159 0.743434 6 N s 217 0.666934 8 N s
Vector 494 Occ=0.000000D+00 E= 6.950630D+00
MO Center= -7.4D-01, 1.6D+00, -1.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.970190 8 N s 304 -2.461044 11 N s
242 -1.026881 9 C s 188 0.882468 7 C s
219 0.800240 8 N py 159 -0.766154 6 N s
220 0.724706 8 N pz 130 -0.705867 5 C s
218 0.691141 8 N px 126 -0.672414 5 C s
Vector 495 Occ=0.000000D+00 E= 6.960479D+00
MO Center= 4.5D-01, 1.6D+00, 1.3D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.011482 4 N s 159 -1.349750 6 N s
304 -1.272012 11 N s 126 -1.252245 5 C s
242 1.064107 9 C s 130 1.053950 5 C s
217 0.931046 8 N s 275 -0.914219 10 O s
102 -0.808446 4 N px 39 -0.741405 2 N s
Vector 496 Occ=0.000000D+00 E= 6.967147D+00
MO Center= 6.1D-01, -6.2D-01, -1.1D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.412844 6 N s 391 -2.293502 14 N s
130 1.382158 5 C s 184 -1.331017 7 C s
283 -1.265214 10 O dyz 387 -0.950981 14 N s
162 -0.903600 6 N pz 155 -0.875826 6 N s
246 0.856719 9 C s 289 0.828928 10 O dyz
Vector 497 Occ=0.000000D+00 E= 7.007334D+00
MO Center= 1.1D+00, 1.8D+00, 2.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.070190 1 O dyz 78 -0.857465 3 O dxz
28 -0.749889 1 O dyz 42 0.643167 2 N pz
80 -0.609261 3 O dyz 84 0.569415 3 O dxz
10 -0.543358 1 O s 391 -0.535786 14 N s
79 -0.527843 3 O dyy 19 -0.513499 1 O dxy
Vector 498 Occ=0.000000D+00 E= 7.026099D+00
MO Center= -1.0D+00, 1.3D+00, -9.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.579580 9 C s 126 1.356314 5 C s
184 -1.300038 7 C s 338 0.823266 12 O dxy
130 0.720511 5 C s 341 -0.698841 12 O dyz
368 0.669873 13 O dxz 344 -0.606560 12 O dxy
303 -0.565463 11 N pz 97 -0.538916 4 N s
Vector 499 Occ=0.000000D+00 E= 7.040641D+00
MO Center= 6.5D-01, -2.5D+00, -2.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.000531 5 C s 184 -1.732296 7 C s
213 1.208269 8 N s 217 -1.065042 8 N s
43 0.957240 2 N s 426 0.892722 15 O dxz
97 -0.859813 4 N s 454 -0.738122 16 O dxy
162 -0.720107 6 N pz 219 -0.690642 8 N py
Vector 500 Occ=0.000000D+00 E= 7.093423D+00
MO Center= 9.8D-01, 6.7D-01, -1.7D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.895002 9 C s 246 1.749855 9 C s
238 -1.729470 9 C s 281 -1.736624 10 O dxz
184 -1.496025 7 C s 245 1.390888 9 C pz
287 1.305995 10 O dxz 159 -1.092263 6 N s
259 -1.005446 9 C dyy 126 0.932765 5 C s
Vector 501 Occ=0.000000D+00 E= 7.135644D+00
MO Center= 2.9D-01, 8.3D-01, -1.4D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 1.455846 11 N s 280 -1.275432 10 O dxy
271 -1.259587 10 O s 213 1.178728 8 N s
300 -1.054260 11 N s 286 1.003843 10 O dxy
273 -0.842947 10 O py 302 0.824482 11 N py
536 0.808385 24 H s 130 -0.742001 5 C s
Vector 502 Occ=0.000000D+00 E= 7.161671D+00
MO Center= 1.1D+00, 1.8D+00, 2.2D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.738632 4 N s 39 -2.186776 2 N s
101 1.840265 4 N s 41 1.469064 2 N py
22 -1.249289 1 O dyz 28 1.188667 1 O dyz
43 -1.084784 2 N s 42 0.995039 2 N pz
99 0.937211 4 N py 57 0.931112 2 N dyz
Vector 503 Occ=0.000000D+00 E= 7.189543D+00
MO Center= 2.1D-01, -1.5D+00, -5.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 -2.948255 14 N s 155 2.793028 6 N s
159 2.361028 6 N s 184 -2.043388 7 C s
391 -1.996982 14 N s 213 1.840479 8 N s
188 -1.634406 7 C s 242 -1.586966 9 C s
389 -1.428737 14 N py 126 -1.387961 5 C s
Vector 504 Occ=0.000000D+00 E= 7.205123D+00
MO Center= -9.5D-01, 4.7D-01, -8.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.509685 8 N s 304 -3.111160 11 N s
300 -2.649380 11 N s 155 -2.235927 6 N s
213 2.075592 8 N s 159 -1.913266 6 N s
242 -1.861169 9 C s 387 1.705212 14 N s
302 1.523685 11 N py 391 1.447701 14 N s
Vector 505 Occ=0.000000D+00 E= 7.298515D+00
MO Center= 8.2D-01, 6.9D-01, -1.5D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.153400 10 O s 217 -3.117248 8 N s
159 1.733116 6 N s 275 1.590743 10 O s
391 -1.595780 14 N s 218 -1.521878 8 N px
272 -1.498067 10 O px 101 1.330026 4 N s
238 -1.304213 9 C s 536 -1.088310 24 H s
Vector 506 Occ=0.000000D+00 E= 7.359189D+00
MO Center= 7.1D-01, 1.8D+00, 1.8D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.022771 1 O s 68 2.435664 3 O s
159 -2.275713 6 N s 217 2.081569 8 N s
43 2.037436 2 N s 391 2.047280 14 N s
39 -1.583754 2 N s 13 -1.432331 1 O pz
41 -1.423338 2 N py 300 -1.337035 11 N s
Vector 507 Occ=0.000000D+00 E= 7.373389D+00
MO Center= -3.6D-01, 1.5D+00, 7.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.417483 1 O s 329 -2.260129 12 O s
42 -2.146182 2 N pz 68 -2.105327 3 O s
358 -1.815767 13 O s 217 -1.366558 8 N s
13 -1.358065 1 O pz 300 1.337281 11 N s
40 1.288206 2 N px 213 1.249089 8 N s
Vector 508 Occ=0.000000D+00 E= 7.373951D+00
MO Center= 8.1D-01, -2.3D+00, 5.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 3.129895 15 O s 445 3.005058 16 O s
387 -2.461223 14 N s 159 2.234367 6 N s
419 1.552354 15 O pz 10 -1.450132 1 O s
389 1.442631 14 N py 304 1.389502 11 N s
68 1.373250 3 O s 461 1.332425 16 O dxz
Vector 509 Occ=0.000000D+00 E= 7.385227D+00
MO Center= 3.2D-01, 1.5D+00, 5.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.877210 3 O s 329 -2.226735 12 O s
188 2.160377 7 C s 10 -1.979686 1 O s
41 -1.795685 2 N py 445 -1.699542 16 O s
391 -1.646945 14 N s 42 1.601745 2 N pz
358 -1.492997 13 O s 40 -1.484302 2 N px
Vector 510 Occ=0.000000D+00 E= 7.407334D+00
MO Center= -1.6D-01, -8.6D-01, -7.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 3.787264 15 O s 445 -3.652691 16 O s
358 3.503932 13 O s 390 2.898269 14 N pz
329 -2.175769 12 O s 388 2.020480 14 N px
303 1.876121 11 N pz 301 -1.500232 11 N px
188 -1.401496 7 C s 160 -1.387884 6 N px
Vector 511 Occ=0.000000D+00 E= 7.416678D+00
MO Center= -7.3D-01, 5.2D-02, -7.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -3.938814 13 O s 329 3.810604 12 O s
445 -3.148076 16 O s 416 2.944262 15 O s
303 -2.632986 11 N pz 390 2.342978 14 N pz
301 2.225768 11 N px 388 1.801640 14 N px
242 1.790073 9 C s 188 -1.654350 7 C s
Vector 512 Occ=0.000000D+00 E= 7.492262D+00
MO Center= 1.2D+00, 6.0D-01, -1.7D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 2.515307 11 N s 242 2.215532 9 C s
536 -2.129413 24 H s 273 2.064934 10 O py
275 -1.939245 10 O s 43 -1.616412 2 N s
246 1.233555 9 C s 184 -1.225017 7 C s
288 1.137684 10 O dyy 101 1.080124 4 N s
Vector 513 Occ=0.000000D+00 E= 8.816606D+00
MO Center= -4.3D-01, -6.5D-01, -5.9D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.326779 5 C s 184 -8.170430 7 C s
242 6.230281 9 C s 130 5.494824 5 C s
188 -5.511753 7 C s 122 3.049027 5 C s
101 -2.875765 4 N s 246 2.864085 9 C s
180 -2.517005 7 C s 140 -2.414288 5 C dxx
Vector 514 Occ=0.000000D+00 E= 8.836383D+00
MO Center= -5.4D-02, -4.8D-01, -1.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.325751 5 C s 242 -7.508675 9 C s
130 3.646510 5 C s 159 -3.514798 6 N s
122 3.467081 5 C s 188 3.397915 7 C s
246 -3.290001 9 C s 184 3.135372 7 C s
238 -2.860836 9 C s 140 -2.714687 5 C dxx
Vector 515 Occ=0.000000D+00 E= 8.863986D+00
MO Center= -8.0D-01, -5.8D-01, -1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.156454 7 C s 188 7.929874 7 C s
242 7.434679 9 C s 217 -4.493218 8 N s
159 -3.526849 6 N s 180 3.429333 7 C s
238 3.092160 9 C s 201 -2.837810 7 C dyy
203 -2.829830 7 C dzz 198 -2.751767 7 C dxx
Vector 516 Occ=0.000000D+00 E= 1.262885D+01
MO Center= 5.3D-01, -8.4D-01, 5.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 5.471700 14 N s 383 4.580311 14 N s
39 4.013050 2 N s 35 3.562539 2 N s
155 -2.802949 6 N s 97 -2.466116 4 N s
395 -2.234657 14 N dxx 398 -2.239498 14 N dyy
400 -2.237521 14 N dzz 401 -1.935028 14 N dxx
Vector 517 Occ=0.000000D+00 E= 1.264462D+01
MO Center= 2.2D-01, -1.8D-01, 4.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 -4.494730 14 N s 39 4.442784 2 N s
35 3.826485 2 N s 383 -3.831179 14 N s
300 3.387359 11 N s 296 2.932647 11 N s
155 2.163001 6 N s 47 -1.863421 2 N dxx
395 1.869196 14 N dxx 398 1.869994 14 N dyy
Vector 518 Occ=0.000000D+00 E= 1.265050D+01
MO Center= -7.8D-01, 1.1D+00, -3.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.174033 11 N s 296 4.949791 11 N s
304 -4.170643 11 N s 39 -3.924766 2 N s
213 -3.213012 8 N s 35 -3.036940 2 N s
43 2.896627 2 N s 217 2.831850 8 N s
308 -2.462325 11 N dxx 313 -2.459389 11 N dzz
Vector 519 Occ=0.000000D+00 E= 1.289029D+01
MO Center= 9.8D-01, 3.8D-01, 1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.782490 4 N s 93 5.672988 4 N s
35 2.880332 2 N s 108 -2.855513 4 N dyy
105 -2.836536 4 N dxx 110 -2.818942 4 N dzz
101 -2.770378 4 N s 130 2.777038 5 C s
217 -2.751797 8 N s 114 -2.553061 4 N dyy
Vector 520 Occ=0.000000D+00 E= 1.291891D+01
MO Center= -3.0D-01, -1.1D+00, 9.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.838733 6 N s 151 5.055009 6 N s
159 -4.849471 6 N s 213 3.353664 8 N s
383 2.619109 14 N s 166 -2.605799 6 N dyy
391 2.605285 14 N s 163 -2.590454 6 N dxx
168 -2.582452 6 N dzz 174 -2.428571 6 N dzz
Vector 521 Occ=0.000000D+00 E= 1.296092D+01
MO Center= -9.2D-01, -1.1D-01, -8.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.164109 8 N s 217 -6.192593 8 N s
159 5.099421 6 N s 209 4.802669 8 N s
155 -3.822924 6 N s 391 -2.940741 14 N s
300 2.781840 11 N s 151 -2.745894 6 N s
101 2.558195 4 N s 224 -2.561129 8 N dyy
Vector 522 Occ=0.000000D+00 E= 1.772525D+01
MO Center= 9.1D-01, 1.9D+00, 1.8D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.324468 3 O s 6 4.883607 1 O s
68 4.737533 3 O s 10 4.278575 1 O s
72 -3.434382 3 O s 43 3.212656 2 N s
14 -2.839669 1 O s 76 -2.309909 3 O dxx
79 -2.309712 3 O dyy 81 -2.305253 3 O dzz
Vector 523 Occ=0.000000D+00 E= 1.777660D+01
MO Center= 4.0D-01, -2.1D+00, -2.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.177308 14 N s 441 5.038267 16 O s
445 4.824908 16 O s 412 4.624753 15 O s
416 4.257059 15 O s 449 -3.390855 16 O s
304 3.297314 11 N s 420 -3.170659 15 O s
325 2.473967 12 O s 329 2.225940 12 O s
Vector 524 Occ=0.000000D+00 E= 1.780439D+01
MO Center= -1.1D+00, 1.1D+00, -5.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.345217 11 N s 354 4.803328 13 O s
358 4.643941 13 O s 325 4.372979 12 O s
329 4.273481 12 O s 333 -3.933517 12 O s
362 -3.769782 13 O s 43 -3.552610 2 N s
391 -3.420162 14 N s 441 -2.377687 16 O s
Vector 525 Occ=0.000000D+00 E= 1.790916D+01
MO Center= 1.2D+00, 5.5D-01, -1.7D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 7.335001 10 O s 271 7.326360 10 O s
275 -4.820905 10 O s 391 -3.386606 14 N s
279 -3.275020 10 O dxx 284 -3.280169 10 O dzz
282 -3.254553 10 O dyy 304 -3.193186 11 N s
246 3.056501 9 C s 285 -2.878760 10 O dxx
Vector 526 Occ=0.000000D+00 E= 1.794281D+01
MO Center= 6.4D-01, 1.8D+00, 1.7D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -5.548024 1 O s 72 5.422667 3 O s
10 5.346483 1 O s 68 -5.272895 3 O s
6 4.826081 1 O s 64 -4.755045 3 O s
46 2.904256 2 N pz 329 2.773660 12 O s
333 -2.584486 12 O s 325 2.446749 12 O s
Vector 527 Occ=0.000000D+00 E= 1.798858D+01
MO Center= -4.7D-01, -9.9D-02, -4.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 -4.929689 13 O s 358 4.594197 13 O s
449 -4.491747 16 O s 333 4.400343 12 O s
420 4.167562 15 O s 329 -4.085502 12 O s
445 4.101066 16 O s 354 3.897287 13 O s
416 -3.763844 15 O s 325 -3.517059 12 O s
Vector 528 Occ=0.000000D+00 E= 1.800275D+01
MO Center= -1.1D-01, -9.2D-01, -3.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 6.034828 15 O s 449 -5.211590 16 O s
416 -5.085572 15 O s 412 -4.287167 15 O s
445 4.280538 16 O s 333 -4.116301 12 O s
362 4.114897 13 O s 329 3.604555 12 O s
358 -3.579078 13 O s 441 3.590517 16 O s
Vector 529 Occ=0.000000D+00 E= 3.595466D+01
MO Center= -5.1D-02, -2.6D-01, -1.0D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.246028 9 C s 126 6.784642 5 C s
184 4.341709 7 C s 188 4.017509 7 C s
234 -3.719260 9 C s 217 -3.628987 8 N s
238 3.530645 9 C s 259 -3.164843 9 C dyy
261 -3.092103 9 C dzz 130 2.986186 5 C s
Vector 530 Occ=0.000000D+00 E= 3.602695D+01
MO Center= 7.7D-02, -4.8D-01, 2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.053407 5 C s 242 -8.825896 9 C s
130 4.564061 5 C s 118 -3.742404 5 C s
159 -3.722748 6 N s 101 -3.358537 4 N s
122 3.338157 5 C s 140 -3.251819 5 C dxx
143 -3.227037 5 C dyy 145 -3.227813 5 C dzz
Vector 531 Occ=0.000000D+00 E= 3.618710D+01
MO Center= -1.3D+00, -9.7D-01, -3.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.700515 7 C s 188 10.768380 7 C s
176 -4.482494 7 C s 130 -4.034556 5 C s
201 -4.006287 7 C dyy 126 -3.975974 5 C s
198 -3.978769 7 C dxx 203 -3.928944 7 C dzz
180 3.884161 7 C s 217 -3.627510 8 N s
Vector 532 Occ=0.000000D+00 E= 5.091277D+01
MO Center= 8.9D-01, 1.1D+00, 1.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.228412 2 N s 35 4.713330 2 N s
31 -3.813645 2 N s 97 3.383802 4 N s
130 2.741806 5 C s 217 -2.669355 8 N s
300 2.427377 11 N s 53 -2.309696 2 N dxx
56 -2.296273 2 N dyy 30 2.242264 2 N s
Vector 533 Occ=0.000000D+00 E= 5.108723D+01
MO Center= 1.3D-01, -1.5D+00, -3.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 7.201489 14 N s 383 4.427524 14 N s
159 -3.725579 6 N s 379 -3.668622 14 N s
155 3.234059 6 N s 43 3.205921 2 N s
300 3.103261 11 N s 130 -2.697312 5 C s
39 -2.446373 2 N s 404 -2.352928 14 N dyy
Vector 534 Occ=0.000000D+00 E= 5.118995D+01
MO Center= -9.0D-01, 4.2D-01, -6.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.763087 11 N s 387 -4.654293 14 N s
296 4.217959 11 N s 292 -3.639578 11 N s
39 -2.898121 2 N s 159 2.803202 6 N s
383 -2.470081 14 N s 213 2.428275 8 N s
217 -2.401397 8 N s 314 -2.364385 11 N dxx
Vector 535 Occ=0.000000D+00 E= 5.151929D+01
MO Center= 3.4D-01, 2.8D-01, 6.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.473316 4 N s 155 4.006713 6 N s
39 -3.556807 2 N s 93 3.326807 4 N s
89 -3.162277 4 N s 213 3.147642 8 N s
300 -2.837940 11 N s 101 -2.790993 4 N s
217 -2.485857 8 N s 114 -2.290459 4 N dyy
Vector 536 Occ=0.000000D+00 E= 5.176800D+01
MO Center= -8.5D-02, -2.5D-01, 1.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.246611 8 N s 97 -5.264612 4 N s
101 4.662261 4 N s 217 -4.418422 8 N s
155 4.099109 6 N s 304 3.051950 11 N s
209 2.719681 8 N s 205 -2.692177 8 N s
387 -2.649626 14 N s 93 -2.614765 4 N s
Vector 537 Occ=0.000000D+00 E= 5.190138D+01
MO Center= -6.4D-01, -8.1D-01, -3.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.619940 6 N s 159 -7.527989 6 N s
217 7.552457 8 N s 213 -6.992748 8 N s
391 4.756912 14 N s 151 3.390826 6 N s
147 -3.357191 6 N s 304 -3.094443 11 N s
205 2.999196 8 N s 209 -2.952957 8 N s
Vector 538 Occ=0.000000D+00 E= 6.726960D+01
MO Center= 9.3D-01, 1.9D+00, 1.8D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.862739 3 O s 10 4.174998 1 O s
72 -3.820765 3 O s 64 3.715205 3 O s
43 3.692976 2 N s 6 3.289376 1 O s
60 -3.080864 3 O s 14 -2.931435 1 O s
2 -2.726705 1 O s 59 1.921823 3 O s
Vector 539 Occ=0.000000D+00 E= 6.754422D+01
MO Center= 3.8D-01, -2.0D+00, -2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.578522 14 N s 445 4.856224 16 O s
416 4.234366 15 O s 304 3.666723 11 N s
449 -3.618660 16 O s 441 3.448876 16 O s
420 -3.379939 15 O s 412 3.175461 15 O s
437 -2.892261 16 O s 408 -2.642604 15 O s
Vector 540 Occ=0.000000D+00 E= 6.768741D+01
MO Center= -1.0D+00, 1.1D+00, -5.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.181968 11 N s 358 4.839764 13 O s
362 -4.214665 13 O s 329 4.158845 12 O s
333 -4.160415 12 O s 43 -4.046043 2 N s
391 -3.941531 14 N s 354 3.372334 13 O s
325 2.892208 12 O s 350 -2.844959 13 O s
Vector 541 Occ=0.000000D+00 E= 6.808796D+01
MO Center= 6.1D-01, 1.8D+00, 1.8D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.215927 1 O s 72 -6.142705 3 O s
10 -5.528164 1 O s 68 5.444910 3 O s
46 -3.370050 2 N pz 6 -3.336881 1 O s
64 3.284617 3 O s 329 -3.096256 12 O s
333 3.084298 12 O s 2 2.860436 1 O s
Vector 542 Occ=0.000000D+00 E= 6.822229D+01
MO Center= 7.7D-01, 5.8D-01, -1.4D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.038523 10 O s 275 -4.860894 10 O s
267 4.606761 10 O s 304 -4.058662 11 N s
263 -3.954008 10 O s 391 -3.259016 14 N s
188 3.073143 7 C s 333 2.557884 12 O s
246 2.475239 9 C s 285 -2.484079 10 O dxx
Vector 543 Occ=0.000000D+00 E= 6.839760D+01
MO Center= -1.2D-01, 3.0D-02, -6.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 5.618217 13 O s 449 4.948047 16 O s
358 -4.611811 13 O s 333 -4.322062 12 O s
445 -4.213091 16 O s 420 -4.028352 15 O s
329 3.673575 12 O s 416 3.224037 15 O s
246 3.095039 9 C s 271 2.992605 10 O s
Vector 544 Occ=0.000000D+00 E= 6.844514D+01
MO Center= -9.8D-02, -1.1D+00, -4.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 7.141699 15 O s 449 -5.929741 16 O s
416 -5.617787 15 O s 362 4.643944 13 O s
333 -4.582847 12 O s 445 4.489644 16 O s
394 4.102612 14 N pz 329 3.711201 12 O s
358 -3.648173 13 O s 412 -3.125820 15 O s
center of mass
--------------
x = 0.01353216 y = 0.02109717 z = 0.02813682
moments of inertia (a.u.)
------------------
4522.657227438796 259.532562885310 -690.260450140377
259.532562885310 3243.256535482586 -231.815834224258
-690.260450140377 -231.815834224258 3883.042285479050
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -62.000000 -62.000000 124.000000
1 1 0 0 -1.328821 -0.664411 -0.664411 0.000000
1 0 1 0 -1.632632 -0.816316 -0.816316 -0.000000
1 0 0 1 -1.339140 -0.669570 -0.669570 0.000000
2 2 0 0 -74.248553 -373.393879 -373.393879 672.539206
2 1 1 0 7.799785 63.412666 63.412666 -119.025547
2 1 0 1 -2.861787 -173.807383 -173.807383 344.752979
2 0 2 0 -86.957092 -697.775716 -697.775716 1308.594340
2 0 1 1 -7.960648 -58.317198 -58.317198 108.673748
2 0 0 2 -68.732069 -546.457647 -546.457647 1024.183225
Task times cpu: 55.9s wall: 55.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-186727.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 62 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.34213350997535735
Task times cpu: 1.0s wall: 1.0s
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-b3lyp-186727.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 63 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.30214388315852614
Task times cpu: 0.9s wall: 0.9s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 58
current total bytes 0 0
maximum total bytes 174632 61971960
maximum total K-bytes 175 61972
maximum total M-bytes 1 62
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 58.6s wall: 58.6s
SLURM_JOB_ID: 199148
ID User Partition # Nodes Time [s] Total vCPU, or vGPU Time [hrs]
------ ------------ --------- ------- -------- ------------------------------
199148 eric.bylaska bsc120c 1 612 20.400
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME